pubchem_cid_129816104 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.4576 -0.2690 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -1.3448 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -1.1195 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 0.1849 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 1.2581 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 1.0321 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 0.4454 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 -0.2734 0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -1.4004 1.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 1.7319 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 2.3142 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 2.2514 -1.8338 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -0.4454 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -2.3626 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -1.9787 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 2.2870 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 1.8736 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 -1.8982 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 -1.1836 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 1.7318 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 1.5745 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 2.9033 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 3 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_12209326 OpenBabel06142619163D 16 16 0 0 0 0 0 0 0 0999 V2000 1.3601 -0.2256 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 -1.3012 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -1.0748 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.2341 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 1.3082 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 1.0779 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 0.4730 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 1.7869 0.4984 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 -0.4640 -0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -0.4022 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -2.3184 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 -1.9324 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 2.3366 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 1.9192 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 -1.2352 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -0.2940 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M ISO 1 9 15 M END $$$$ pubchem_cid_145447211 OpenBabel06142619163D 16 16 0 0 0 0 0 0 0 0999 V2000 1.3575 -0.2143 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -1.2978 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -1.0797 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 0.2230 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 1.3053 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 1.0878 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 0.4738 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 1.4906 0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 -0.3758 -0.7616 N 0 5 0 0 0 0 0 0 0 0 0 0 2.4299 -0.3837 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 -2.3143 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -1.9224 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 2.3188 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 1.9352 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7701 2.0606 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1381 -1.0657 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M CHG 1 9 -1 M END $$$$ pubchem_cid_136461218 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.4120 -0.3150 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -1.3823 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -1.1436 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 0.1765 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 1.2429 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 1.0009 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 2.1711 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 2.3617 0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 1.3076 0.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -2.2824 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -3.4359 0.5338 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -2.1653 -0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -0.5346 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -2.3956 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 0.3872 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 2.2617 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 3.0254 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 1.6341 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 -3.4409 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 -1.6274 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -3.0839 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ pubchem_cid_142575314 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.4971 -0.9152 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 -0.4680 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -0.9504 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 -1.9963 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -1.6506 -2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -2.6461 -2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -3.9824 -2.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 -4.3432 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 -3.3496 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 -4.9358 -3.2095 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 -0.5168 -1.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -0.4779 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 -2.0020 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -0.5835 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 0.3051 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -0.6056 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 -2.3906 -3.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -5.3906 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -3.6259 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 0.3998 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -0.6197 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END $$$$ pubchem_cid_10125077 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.0831 -1.3058 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -0.1399 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 1.1168 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 1.1925 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 0.0270 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -1.2222 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 0.1104 0.0922 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 2.3965 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 2.5996 0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 1.6089 1.1934 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 3.5068 -0.5218 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 -2.2769 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 -0.2256 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 2.1462 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -2.1158 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 1.9382 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 1.3634 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 3.3360 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 4.2470 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ pubchem_cid_10125078 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.9289 0.2125 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 1.3745 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 1.2847 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 0.0326 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -1.1492 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -1.0412 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -2.4821 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 -3.6276 0.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -3.6656 1.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -2.5628 -0.5294 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 0.0061 0.1461 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 0.2756 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 2.3489 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 2.1811 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 -1.9286 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 -4.6302 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -3.1395 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 -1.8654 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 -3.5118 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ pubchem_cid_11469106 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.8117 -0.0356 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 1.1798 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 1.2088 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 0.0305 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -1.2007 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -1.2252 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -2.5117 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 -2.6835 0.5201 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -3.5981 -0.7096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 0.1164 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 -0.0604 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 2.1079 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 2.1689 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -2.1721 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -1.8107 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -3.4162 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -4.3519 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 1.0260 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -0.6331 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ pubchem_cid_10171255 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.0032 1.3835 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 1.2288 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -0.0414 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -0.6971 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 -0.6015 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 0.1807 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 -0.4563 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 -0.6162 1.6633 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -0.8069 2.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 -0.3468 -0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -1.5286 1.4747 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 2.2875 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 2.0727 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -0.7369 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -0.4899 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 -1.2271 3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -1.3086 3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 -0.7561 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8465 -0.7391 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ pubchem_cid_129713622 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 1.6586 -1.1491 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 0.0955 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 1.2789 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 1.2183 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 -0.0332 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 -1.2194 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 -0.0971 0.0015 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9512 -0.1472 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 2.6077 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 2.8029 0.6012 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 3.7029 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 -2.0591 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 0.1249 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 2.1416 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -2.1992 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 1.9648 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 3.5931 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 4.4867 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M CHG 1 7 1 M END $$$$ pubchem_cid_203437 OpenBabel06142619163D 17 17 0 0 0 0 0 0 0 0999 V2000 1.7160 1.2285 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 1.2122 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -0.0056 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -1.2069 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -1.1939 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 0.0249 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 0.0571 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -0.8820 -0.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 1.1047 0.5238 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 -0.0251 -0.0166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 2.1832 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 2.1494 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 -2.1566 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -2.1395 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 -1.6038 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 1.5080 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 0.8853 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ pubchem_cid_129647791 OpenBabel06142619163D 17 17 0 0 0 0 0 0 0 0999 V2000 1.2853 -0.2412 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -1.3019 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 -1.0489 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 0.2702 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 1.3327 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.0740 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 0.5375 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 1.5720 0.3613 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -0.3986 -0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 -0.0331 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9890 0.3938 -2.1228 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -0.4400 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -2.3268 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -1.8867 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 2.3653 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 1.8986 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 2.1480 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 M END $$$$ pubchem_cid_122754 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 2.4881 -0.0159 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 0.0096 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 1.2226 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 1.2381 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 0.0373 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 -1.1789 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -1.1907 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 0.0458 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 1.0096 -0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -0.9793 0.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 0.9957 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -0.5128 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 -0.5486 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 2.1674 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 2.1959 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -2.1221 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -2.1440 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 1.7134 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 -1.4120 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9905 -0.7174 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ pubchem_cid_121306015 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 3.5606 -0.0448 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 1.1809 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 1.2229 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 0.0372 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -1.2072 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -1.2262 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -2.5515 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -3.5568 -0.4911 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 -4.7426 -0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -2.7283 0.7738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 0.3158 -0.0659 I 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 -0.0874 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 2.1046 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 2.1965 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -2.1759 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -5.4082 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -1.9653 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -3.6268 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ pubchem_cid_3549294 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 2.3947 -1.2104 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -1.2499 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 -0.0697 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 1.1425 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 1.1735 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 0.0005 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 0.0099 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 0.9734 0.4956 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8362 2.0448 1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 -1.0121 -0.5967 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 -0.1164 -0.0194 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -2.1573 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -2.2034 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 2.0675 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 2.1359 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 1.0082 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 1.7271 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 -1.7506 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 -1.1008 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 1 8 1 M END $$$$ pubchem_cid_88258189 OpenBabel06142619163D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3690 -0.0542 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 1.1866 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 1.2702 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 0.0933 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -1.1522 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.2588 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -2.6039 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 -3.7125 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 -2.7056 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 0.1379 -0.0199 As 0 0 0 0 0 1 0 0 0 0 0 0 1.4883 3.0358 0.0517 As 0 0 0 0 0 1 0 0 0 0 0 0 -2.4448 -0.0355 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 2.0909 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -2.0179 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -3.7963 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -1.8947 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -3.6358 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ pubchem_cid_87959404 OpenBabel06142619163D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.6098 -1.2009 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.0611 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 1.1897 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 1.3280 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 0.1568 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.0989 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 0.1700 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 1.3978 -0.2179 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -1.0372 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 3.2033 -0.1193 As 0 0 0 0 0 1 0 0 0 0 0 0 -1.0792 -2.1762 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 -0.1458 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 2.0676 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -2.0377 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 -1.9765 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 -1.0048 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ pubchem_cid_148803750 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 1.0767 -0.2400 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 -0.1218 -0.1101 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7012 0.0232 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 -0.7189 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 -1.9572 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 -2.6632 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0303 -2.1308 2.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4610 -0.8879 2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -0.1820 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 0.8754 -0.9623 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -1.0607 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 0.4859 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -2.3908 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -3.6321 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 -2.6839 3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3966 -0.4673 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 0.7936 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 1.1227 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 0.7136 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 1 2 1 M END $$$$ pubchem_cid_121475827 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 2.4148 0.0285 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 0.0357 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 1.2384 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 1.2337 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 0.0215 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 -1.1839 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 -1.1750 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 0.0096 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 0.9744 -0.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9954 -1.0847 0.5476 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -1.4163 -0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5533 -2.5084 0.5867 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 1.0451 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 -0.4659 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -0.4990 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 2.1907 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 2.1865 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 -2.1386 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 -2.1209 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 1.6823 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5581 -2.5872 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -2.6073 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_142597638 OpenBabel06142619163D 35 35 0 0 0 0 0 0 0 0999 V2000 1.1466 -0.4162 2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.0579 2.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 0.7600 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 1.4524 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.9042 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 2.5205 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 2.7255 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 2.3105 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 1.6744 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 0.9873 1.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 1.1302 2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 1.1393 3.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 1.7272 4.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 1.5738 5.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 2.1018 5.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 0.4867 4.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 1.1267 5.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 1.2260 1.9248 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 -1.2735 2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -0.7068 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 0.3879 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 1.8055 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 2.8440 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 3.2193 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 2.4822 -3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 1.3501 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 2.2660 3.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 0.9205 6.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 2.7248 4.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 1.8885 6.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -0.5688 4.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1371 2.1899 5.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 0.5893 6.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 0.8469 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0835 0.8907 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END $$$$ pubchem_cid_10910065 OpenBabel06142619173D 23 23 0 0 0 0 0 0 0 0999 V2000 1.3066 -0.1465 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 0.0863 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 0.2939 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 0.2529 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 0.0323 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -0.1653 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 0.4007 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 1.6515 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 2.0332 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9677 0.6453 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 -0.6967 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3322 -1.6750 0.5169 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.5793 1.1126 N 0 5 0 0 0 0 0 0 0 0 0 0 2.3767 -0.3164 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 0.0968 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 0.4664 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 0.0042 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 -0.3436 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 2.4892 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5138 1.1728 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 2.5272 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2604 2.4557 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1572 3.3013 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 12 13 2 0 0 0 0 M CHG 2 12 1 13 -1 M END $$$$ pubchem_cid_10103222 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 0.9948 -0.0151 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 0.0637 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -1.1415 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 -1.1431 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 0.0753 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 1.2838 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 1.3100 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 2.6142 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 3.7578 -0.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 2.6368 -0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 2.1803 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -2.4309 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -2.0754 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 0.0908 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 3.8970 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 1.7917 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 3.5412 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 -3.3113 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 -2.4837 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 -2.4794 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M ISO 2 1 2 11 2 M END $$$$ pubchem_cid_154562388 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 1.2402 -0.4855 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.0739 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 1.3000 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 2.4420 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 3.7129 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 3.8681 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 2.7277 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 1.4587 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 5.2473 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 5.7200 -1.2849 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 4.9384 -0.7863 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7035 4.3698 -0.4000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.5067 6.1318 -1.7545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -1.5129 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -0.4404 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 0.1578 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 -0.8218 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -0.1019 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 2.3548 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 4.5803 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 2.7901 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 0.5909 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 5.7387 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9066 6.9611 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 3 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M CHG 2 11 1 12 -1 M END $$$$ pubchem_cid_172919179 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 0.9509 0.0995 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 0.1051 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 1.3150 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 1.3226 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8045 0.1189 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -1.0925 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -1.0973 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2880 0.1483 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 1.3055 -0.7133 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2551 1.1488 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 -1.0284 -0.7063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 2.2547 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 2.2757 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -2.0432 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -2.0408 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5606 2.0750 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 -1.7408 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9369 -0.8152 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M ISO 1 1 3 M END $$$$ pubchem_cid_124135688 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 1.0051 -0.0414 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -0.0285 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -1.2089 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 -1.1933 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 0.0257 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 1.2212 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 1.1790 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 2.3361 -0.0867 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 0.0313 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 1.0155 -0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5172 -1.0270 0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -2.3924 -0.0931 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -1.0607 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.4668 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 0.4633 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 -2.1407 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 2.1883 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 1.7477 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1220 -1.5535 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4969 -0.7935 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ pubchem_cid_122549910 OpenBabel06142619173D 28 28 0 0 0 0 0 0 0 0999 V2000 5.0233 2.4252 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 1.1415 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.9795 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -0.3405 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -1.4864 0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 2.1478 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 2.8115 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 3.9388 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 4.4301 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 3.7797 -2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 2.6183 -2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 1.9654 -3.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 1.9328 -4.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 2.2784 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 3.2229 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 2.7416 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 0.2676 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 -0.5533 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -0.2600 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -1.6941 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -2.3042 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 2.4496 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 4.4390 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 5.3207 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 4.2049 -3.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 1.4717 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 2.3834 -5.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 1.4351 -5.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END $$$$ pubchem_cid_132120663 OpenBabel06142619163D 29 29 0 0 0 0 0 0 0 0999 V2000 3.6720 -0.0015 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 -0.0461 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 0.6715 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -1.5185 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 0.6264 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 2.0197 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 2.6426 2.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 1.8934 3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 0.5162 3.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -0.0964 2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 -1.4110 2.3362 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 -0.3099 4.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 0.1426 5.7017 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -1.6072 4.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -0.4521 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 -0.5465 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 1.0285 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 0.1272 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 1.6813 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 0.7464 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 -1.9231 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -1.6118 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 -2.1781 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 2.6533 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 3.7175 2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 2.3896 4.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 1.1088 5.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7223 -2.1183 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -2.1127 5.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ pubchem_cid_116827780 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 1.3587 -1.0978 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -0.8157 -0.6134 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -1.1173 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -1.8737 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -1.5430 2.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 -2.1731 4.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -3.1498 3.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -3.5207 2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -2.9178 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 -4.4672 2.0520 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -0.5999 3.3239 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -0.6440 0.8062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -0.4062 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.9558 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -2.1066 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -1.8886 5.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -3.6279 4.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -3.2787 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 0.0800 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -0.3668 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ pubchem_cid_102197489 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 1.3965 -0.3234 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 -1.3801 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 -1.1225 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 0.2004 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 1.2558 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 1.0036 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 2.1281 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 3.2187 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 4.3889 0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 2.8448 2.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -2.2443 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -3.3934 0.6023 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 -2.1050 -0.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -0.5509 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -2.3985 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 0.4193 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 2.2770 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 2.5800 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 1.7405 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 1.8765 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 3.5544 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -3.4059 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -1.5618 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -3.0087 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ pubchem_cid_123957741 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 1.4185 -0.3235 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 -1.3605 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -1.0815 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 0.2358 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 1.2723 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 0.9936 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 0.5546 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 -0.1675 0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 -1.3005 1.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -1.9427 1.4693 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.4008 -2.5414 1.7680 N 0 5 0 0 0 0 0 0 0 0 0 0 -3.2130 1.7149 -0.6833 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -0.5413 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -2.3898 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 -1.9067 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 2.3095 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 1.8051 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 2.5270 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 1.9263 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 3 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M CHG 2 10 1 11 -1 M END $$$$ pubchem_cid_118442087 OpenBabel06142619163D 32 33 0 0 0 0 0 0 0 0999 V2000 0.6235 -1.4558 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -1.3086 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 0.1210 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 1.1635 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 0.8906 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 -0.3132 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 2.5898 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 3.6250 -0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 3.6344 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 2.6782 -1.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 4.8668 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 6.0436 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 7.2069 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 7.2052 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 6.0317 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 4.8705 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 2.8974 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -1.4974 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -2.4050 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 -1.6868 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -1.9314 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 0.2518 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 1.7079 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -0.4762 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 1.9661 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 6.0703 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 8.1306 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 8.1174 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 6.0218 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 3.9659 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 2.1731 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 3.7810 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 3 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END $$$$ pubchem_cid_121355926 OpenBabel06142619163D 32 33 0 0 0 0 0 0 0 0999 V2000 0.6078 -0.9292 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 -0.9006 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 0.1712 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 0.8153 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.5025 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -0.3068 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 0.4802 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 1.6221 0.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 -0.6047 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8572 -0.5358 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4668 0.6406 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 1.4913 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 2.6258 -2.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6341 2.8840 -2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4224 2.0006 -1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8395 0.8831 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6013 -1.6920 -0.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 -0.4027 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 -1.9686 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -1.8764 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -0.7851 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 1.5484 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 0.9445 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 -0.5228 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 2.3203 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 1.3026 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 3.3199 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0781 3.7772 -3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4829 2.1974 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4564 0.2267 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -2.5023 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2879 -1.8633 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END $$$$ pubchem_cid_119091443 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 1.4143 -0.1648 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -1.2873 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -1.1493 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.1408 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 1.2685 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 1.1128 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 2.6245 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 3.6886 -0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 2.7969 0.9607 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -2.3058 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -3.4987 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4295 -4.5814 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 -4.4825 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -5.7124 1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -0.2882 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -2.2686 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 0.2730 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 1.9726 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 3.4653 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 2.2091 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 3.7802 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 -2.1409 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 -3.6860 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -5.6730 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ pubchem_cid_145196951 OpenBabel06142619163D 16 17 0 0 0 0 0 0 0 0999 V2000 2.1111 0.7661 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 -0.6341 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -1.4154 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -0.7769 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 0.6109 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 1.3939 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 1.1372 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 0.2773 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -1.6688 0.0076 Sn 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 2.5249 0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 1.3651 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 -1.1108 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -2.4956 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 2.4730 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 3.2371 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 2.8415 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ pubchem_cid_146661129 OpenBabel06142619163D 28 28 0 0 0 0 0 0 0 0999 V2000 0.8787 -0.0772 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 -0.0286 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -0.0073 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 0.0387 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 0.0740 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7263 0.1192 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4627 -1.0674 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8492 -1.0266 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5139 0.2029 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7819 1.3911 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 1.3479 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9951 0.2317 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7415 1.1863 0.3609 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6334 -0.7740 1.4793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -0.0906 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -0.1045 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -0.0040 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 -0.0308 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 0.0511 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 0.9497 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 -0.8094 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9621 -2.0316 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4056 -1.9591 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 2.3576 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 2.2807 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1938 1.8705 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1422 -1.1702 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5884 -0.5058 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ pubchem_cid_145190010 OpenBabel06142619163D 33 34 0 0 0 0 0 0 0 0999 V2000 0.9457 -0.0958 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 -0.0795 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 0.6215 -1.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 1.5037 -1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 1.2287 -2.3661 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 2.7485 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 3.1690 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 4.4136 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 4.9881 -3.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 4.5466 -3.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 3.5204 -3.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -0.9669 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.1985 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 -2.9944 2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 -2.5650 2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -1.3432 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -0.5482 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 0.8306 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -0.2150 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -0.9403 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 0.2956 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 2.6171 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 4.2171 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 5.1745 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 4.6977 -3.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 6.0830 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 5.0704 -4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 3.2175 -3.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 -2.5631 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3633 -3.9533 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 -3.1848 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 -1.0071 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 0.4033 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 3 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END $$$$ pubchem_cid_12375794 OpenBabel06142619163D 23 23 0 0 0 0 0 0 0 0999 V2000 1.0727 -0.3133 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -0.0018 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 1.0249 0.8409 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 1.1663 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 0.4003 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 0.0022 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 -0.7540 -1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4426 -1.0680 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 -0.6235 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6134 0.1021 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 2.1320 1.8345 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 -1.0779 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 0.5785 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 -0.6881 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 0.3681 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -0.9325 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 0.2720 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 -1.0962 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2162 -1.6554 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5454 -0.8523 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7586 0.4167 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 2.7289 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 2.6440 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END $$$$ pubchem_cid_101255648 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 1.4489 -0.0979 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -1.2153 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 -1.0787 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 0.2006 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 1.3471 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 1.1728 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1065 2.6891 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 2.9633 -0.1945 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4740 3.6174 1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 -2.2334 -0.3371 C 0 5 0 0 0 0 0 0 0 0 0 0 -2.9379 -2.3317 0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 -3.2673 -1.2057 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.2222 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -2.1985 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 0.2904 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 2.0223 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 2.2668 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 3.8663 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 3.4074 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 4.5528 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 -1.9315 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 -3.2899 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 -3.0831 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 -3.6855 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M CHG 2 8 1 10 -1 M END $$$$ pubchem_cid_123454205 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.6885 -1.2632 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 -1.3776 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -0.2284 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 1.0376 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 1.1686 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 0.0006 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 2.5085 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 3.6662 -0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 3.8405 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 4.9722 -0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 2.5873 0.6795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -0.3545 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -0.4685 0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -2.1563 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 -2.3653 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 1.9099 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 0.0433 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 3.0864 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 5.4837 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 1.8133 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 3.4833 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 3 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 3 0 0 0 0 M END $$$$ pubchem_cid_126661337 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 3.0746 -0.7654 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 0.0037 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 0.6878 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 -0.0705 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -1.1061 2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -1.2898 3.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -0.4403 3.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0451 0.6031 2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 0.8162 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 1.9620 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 3.2422 1.2973 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -0.8208 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -1.7944 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -0.2921 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 0.7335 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 1.2124 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 -1.7848 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -2.0989 3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 -0.5835 4.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 1.2681 2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 2.0439 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 1.7746 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 3.4361 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 3.9822 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END $$$$ pubchem_cid_156750976 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 4.6731 -0.3480 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 -0.1676 0.0681 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 0.9715 1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 2.3556 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.2438 2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 2.7542 3.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 1.3749 3.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 0.4898 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 3.7079 4.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 3.4123 5.9251 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 4.9572 4.4428 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 -1.1048 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 -0.6625 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 0.5942 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -1.3925 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 2.7586 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 4.3124 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 0.9703 4.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7606 -0.5792 2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 2.4804 6.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 5.0292 3.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 5.4036 5.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ pubchem_cid_130433484 OpenBabel06142619163D 31 31 0 0 0 0 0 0 0 0999 V2000 2.8688 -1.6897 2.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -2.1087 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -1.2340 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 -1.2982 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -2.5173 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -2.5840 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3127 -1.4135 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6781 -0.1964 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -0.1392 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2478 -3.9000 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6244 -4.6003 0.8485 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2115 -5.7313 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5638 -6.4259 -0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5694 -6.4231 1.8392 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -2.3229 3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -0.6506 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 -1.7894 3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -2.0409 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -3.1625 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 -0.1968 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -1.5425 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 -3.4275 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3984 -1.4484 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2681 0.7069 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 0.8179 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 -3.6961 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 -4.5201 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5669 -5.8898 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4403 -6.9216 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1384 -6.0096 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3515 -7.4095 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END $$$$ pubchem_cid_138527237 OpenBabel06142619163D 25 25 0 0 0 0 0 0 0 0999 V2000 1.3794 -0.2597 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -1.3372 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 -1.1136 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 0.1991 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 1.2740 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 1.0612 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 2.2373 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 2.0395 0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -2.2694 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 -2.2049 0.6976 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 -3.6064 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 -4.3356 -0.9968 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 -0.4580 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -2.3398 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 0.4056 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 2.2869 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 3.1370 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 2.4101 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 1.9838 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 2.8632 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 -1.2798 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -4.1833 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 -3.4537 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -4.1564 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -5.3349 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END $$$$ pubchem_cid_164127235 OpenBabel06142619163D 29 29 0 0 0 0 0 0 0 0999 V2000 4.1474 0.2529 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 0.0752 -0.1077 I 0 5 0 0 0 0 0 0 0 0 0 0 3.8363 1.6671 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 0.1514 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 -1.7911 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 -1.8649 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7863 -3.1068 2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 -4.3141 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 -4.2066 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 -2.9604 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 -5.6669 2.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -5.7818 3.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 -6.8767 1.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 1.2176 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 -0.5866 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 0.2124 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 2.6369 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 1.6163 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 1.5762 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 1.1132 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 0.0697 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -0.6908 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 -0.9584 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -3.0874 3.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -5.0663 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 -2.9055 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -5.0016 4.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -6.9093 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 -7.7808 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M CHG 1 2 -1 M END $$$$ pubchem_cid_135424149 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.1911 1.1859 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 1.1956 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 0.0082 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.1999 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -1.2312 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 -0.0339 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 -0.0519 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 -1.0089 0.6294 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0965 1.0168 -0.5772 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3157 0.0299 -0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 2.1553 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 2.1478 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -2.1346 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -2.2154 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 -1.7731 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0354 -1.0951 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 1.5979 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9067 0.7099 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 1.6569 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 0.8733 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -0.8057 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M CHG 2 8 1 9 1 M END $$$$ pubchem_cid_123151467 OpenBabel06142619163D 28 28 0 0 0 0 0 0 0 0999 V2000 5.3426 1.4585 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 0.6560 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 1.0918 0.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 2.4049 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 2.8029 0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 3.2784 1.7277 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 4.1055 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 4.1478 2.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 2.9816 2.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 3.0646 2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 4.3092 2.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 5.4736 2.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 5.3944 2.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 5.0255 3.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -0.6811 0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 2.4855 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2612 0.9985 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 1.4471 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 1.9561 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 2.0026 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 2.1567 2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 4.3716 3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 6.4438 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 6.3112 2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 4.8137 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 5.3763 4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 -1.1254 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 -1.2281 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 2 3 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END $$$$ pubchem_cid_118641903 OpenBabel06142619163D 35 35 0 0 0 0 0 0 0 0999 V2000 3.1904 0.1935 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 0.1089 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 -0.5806 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -1.2443 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -2.5275 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -3.5213 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 -4.7968 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 0.7836 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 1.1667 -2.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 0.9314 -1.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 1.9712 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 3.2496 -2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 3.8247 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 4.9288 -2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 5.5152 -3.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 5.0101 -3.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 3.8774 -3.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 1.8592 -1.4208 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -0.3229 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 1.2413 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -0.2622 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 -0.6853 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -0.6149 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -2.8742 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -3.2224 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -5.1611 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -5.5148 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 1.0389 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 3.3862 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 5.3136 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 6.3578 -3.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 5.4778 -4.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 3.4656 -3.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 1.0741 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1059 2.6955 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END $$$$ pubchem_cid_163256288 OpenBabel06142619173D 27 27 0 0 0 0 0 0 0 0999 V2000 0.9713 0.3016 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 0.1524 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 -1.0182 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -1.0497 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3861 -0.0784 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7891 -0.1285 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 -1.1882 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 -2.1817 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3019 -2.0967 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3902 -3.3305 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 0.9365 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -2.2451 -0.6764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 1.3598 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -0.0703 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 -0.2260 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 1.0914 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 0.7313 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5250 -1.2359 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -2.8598 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4788 -3.2601 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1461 -3.3425 -3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -4.2763 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9594 1.6994 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2483 1.4355 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2158 0.4971 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -2.1964 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 -2.9438 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END $$$$ pubchem_cid_12635678 OpenBabel06142619163D 27 27 0 0 0 0 0 0 0 0999 V2000 2.5937 0.0609 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 0.0295 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 1.2504 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 1.2854 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 0.0988 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -1.1237 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -1.1808 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -2.5193 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -3.3638 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -4.7606 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -3.0579 -2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 -2.8257 1.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 1.0911 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -0.4186 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -0.4342 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 2.1948 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 2.2404 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 0.1239 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 -2.0442 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 -5.0352 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 -4.8683 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -5.4999 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -2.0201 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -3.7016 -2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.2655 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 -2.0038 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.5655 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END $$$$ pubchem_cid_448512 OpenBabel06142619173D 22 22 0 0 0 0 0 0 0 0999 V2000 1.3776 -0.2491 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -1.3346 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -1.1384 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.1833 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 1.2689 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 1.0650 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 2.2394 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 1.9701 0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 -2.2861 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9734 -2.1890 0.7017 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5033 -3.4104 -0.5392 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -0.4315 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 -2.3306 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 0.3998 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 2.2810 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 3.1462 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 2.4262 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 2.1457 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 -1.3394 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -2.9483 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -3.4828 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 -4.2209 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M CHG 1 10 1 M END $$$$ pubchem_cid_123310610 OpenBabel06142619163D 29 30 0 0 0 0 0 0 0 0999 V2000 0.7735 -1.2799 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -1.1835 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 0.2191 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 1.2684 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 1.0547 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -0.1103 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 2.6056 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 3.0299 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 4.3312 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 5.2194 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 4.8137 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 3.4958 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 5.7787 -2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 6.8543 -2.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -1.3571 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -2.2045 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -1.7246 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -1.6962 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 0.3560 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 1.8894 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -0.2221 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 2.3561 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 4.6640 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 6.2429 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 3.1664 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 5.2374 -3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 6.2163 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 6.4473 -3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 7.4645 -3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ pubchem_cid_118507156 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.3690 -0.3839 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -1.3755 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -1.0545 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 0.2593 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 1.2494 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 0.9300 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 0.6628 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -0.0280 0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 -1.2534 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 -2.1244 0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 1.9585 -0.4706 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 2.1982 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 4.1356 -1.7206 I 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -0.6330 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -2.3997 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -1.8445 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 2.2836 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 1.7092 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0196 -1.4957 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 -1.6378 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 1.4419 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 3 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ pubchem_cid_165357381 OpenBabel06142619163D 16 16 0 0 0 0 0 0 0 0999 V2000 1.3897 -0.2151 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -1.3041 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -1.0931 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 0.2099 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 1.2944 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 1.0839 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 0.4519 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 -0.3989 0.3128 N 0 5 0 0 0 0 0 0 0 0 0 0 -3.4552 1.5863 -0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 1.9846 -1.9438 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4621 -0.3777 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -2.3168 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 -1.9449 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 2.3043 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 1.9395 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 1.5088 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 M CHG 1 8 -1 M END $$$$ pubchem_cid_131874370 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.3997 -0.2626 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -1.3569 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -1.1667 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 0.1438 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 1.2374 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 1.0499 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 2.2437 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 2.0747 0.3486 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 -2.2845 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -3.4864 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 -4.5226 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 -5.3700 0.6054 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 -0.4443 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 -2.3548 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 0.3325 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 2.2410 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 3.1343 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 2.4255 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 2.0230 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 2.9077 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -2.0823 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -3.7167 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 3 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 3 0 0 0 0 M END $$$$ pubchem_cid_142029831 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.1493 0.0521 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 0.0706 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 1.2761 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 1.3008 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 0.0876 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7455 -1.1195 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 -1.1286 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -0.0801 -0.5689 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 2.6590 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 2.9210 0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 3.7163 -0.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 1.0631 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -0.5226 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -0.3990 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 2.2133 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 -2.0784 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 -2.0814 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 1.1186 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2673 -0.9278 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 2.0779 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 3.5178 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 4.5106 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ pubchem_cid_143471833 OpenBabel06142619173D 18 18 0 0 0 0 0 0 0 0999 V2000 2.7561 0.3491 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -0.0317 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -1.1089 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 -0.8144 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -1.8422 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 -3.1620 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 -3.4490 1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -2.4399 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -4.7187 1.1697 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -1.5488 3.2295 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 0.5216 0.6233 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -0.1147 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 1.1324 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 0.2078 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 -3.9526 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -2.6974 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 1.4366 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 0.4983 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ pubchem_cid_10844566 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 1.2557 -0.5420 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 -0.1932 0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 0.3459 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 0.6154 2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 -0.2614 2.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 0.0324 4.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 1.1774 4.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 2.0346 4.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 1.7570 3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.4531 6.0413 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 0.7021 1.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 -0.6006 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 0.1995 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -1.5330 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 -1.1857 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -0.6289 4.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 2.9142 4.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5296 2.4428 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 0.2877 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 0.5884 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ pubchem_cid_177042216 OpenBabel06142619173D 21 21 0 0 0 0 0 0 0 0999 V2000 1.0993 -0.9758 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5871 -0.8193 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 0.1316 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.1524 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 0.8700 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 0.8989 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5058 0.2229 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8228 -0.4884 2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -0.5284 2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 -1.1418 3.2024 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8456 0.2613 1.2768 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 1.5961 -0.6508 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 1.1068 2.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -1.8963 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -0.1391 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -1.0421 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -1.5566 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 1.4124 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 -1.0831 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 1.2689 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 1.9697 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ pubchem_cid_19800537 OpenBabel06142619173D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0190 -2.1949 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -1.5034 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -0.1170 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.5819 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -0.1043 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -1.5074 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -2.2631 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 -3.9314 0.1400 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 -1.5462 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 0.6189 0.0379 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.9224 -0.0264 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 0.5405 -0.0612 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -3.2821 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -2.0437 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -0.5318 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -2.0500 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ pubchem_cid_119092306 OpenBabel06142619163D 31 31 0 0 0 0 0 0 0 0999 V2000 0.9233 -0.2665 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 0.0983 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 0.9961 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 2.3838 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 3.2915 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 2.8324 3.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 1.4711 3.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 0.5434 2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -0.9026 2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -1.6553 1.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -2.9872 1.7972 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 -3.6788 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -3.7563 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -1.3988 3.7874 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -0.9171 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 0.6289 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -0.7872 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 0.6170 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 -0.8054 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 2.7616 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 4.3514 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 3.5328 3.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 1.1562 4.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3357 -3.1522 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -3.7438 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 -4.6937 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -3.2571 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -4.7486 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -3.8618 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -0.7632 4.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3648 -2.1720 3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END $$$$ pubchem_cid_10012445 OpenBabel06142619173D 25 25 0 0 0 0 0 0 0 0999 V2000 0.8144 -0.1956 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -0.3349 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -1.4495 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -2.1408 -0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 -1.7176 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -0.9634 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -1.2646 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1263 -2.3184 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3106 -3.0670 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -2.7682 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 -0.4625 1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6965 -0.2590 1.7983 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8991 0.0960 3.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 0.6292 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -1.1120 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 0.0054 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -0.5506 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 0.6102 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -0.1283 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 -2.5831 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 -3.8888 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 -3.3642 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0135 -0.6711 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 -0.4771 3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6379 0.4423 3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ pubchem_cid_130459125 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.2531 1.2175 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 1.2214 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 0.0258 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -1.1832 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.1992 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 0.0024 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -0.0596 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 -1.0752 0.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3942 -1.1676 0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 0.9426 -0.8502 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9433 1.5574 -0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 0.0305 -0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 2.1616 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 2.1720 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 -2.1274 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -2.1528 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8228 -1.6600 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8207 -0.2380 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 2.2495 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 0.8755 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.8109 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ pubchem_cid_125466444 OpenBabel06142619163D 31 32 0 0 0 0 0 0 0 0999 V2000 1.4508 -0.2702 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -1.3138 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -1.1334 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 0.0900 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 1.1327 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 0.9531 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 0.3560 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -0.5679 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 -0.3024 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6099 0.6605 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9741 0.8374 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9183 0.0385 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4969 -0.9255 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 -1.0970 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3933 1.8580 -2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5327 2.4714 -2.6323 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5699 2.1878 -3.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.4074 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 -2.2657 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -1.9544 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 2.1002 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 1.7724 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 1.3910 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 -1.5923 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 1.2811 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9782 0.1328 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2286 -1.5545 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 -1.8624 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0668 2.2031 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0400 1.4269 -4.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0678 2.7337 -4.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ pubchem_cid_124135536 OpenBabel06142619163D 26 26 0 0 0 0 0 0 0 0999 V2000 1.0759 -0.0168 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 0.0520 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 -1.1516 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 -1.1498 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3828 0.0824 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 1.3017 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 1.2932 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 2.5761 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 2.5885 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 -2.4478 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -2.5811 -0.6374 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 -3.5925 0.4273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -1.0511 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 0.4697 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 0.4685 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 -2.0974 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 0.1090 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 3.4737 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 2.6250 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 2.6257 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5376 2.4006 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 3.1770 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 3.1714 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 -1.7165 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 -3.5202 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -4.2984 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ pubchem_cid_101053915 OpenBabel06142619163D 17 18 0 0 0 0 0 0 0 0999 V2000 2.9395 1.2055 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 1.1930 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -0.0233 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 -1.2276 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -1.2157 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 -0.0003 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 0.0049 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7639 -0.9795 -0.6593 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 -0.8293 -0.6052 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4520 0.7576 0.6781 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 1.0414 0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -0.0377 0.0253 I 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 2.1614 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 2.1364 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -2.1804 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -2.1576 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 1.4834 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ pubchem_cid_12289430 OpenBabel06142619173D 22 22 0 0 0 0 0 0 0 0999 V2000 1.2519 0.1394 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 -0.0667 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -1.1940 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 1.1301 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 2.4334 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 3.5245 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 3.3235 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 2.0235 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 0.9329 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 4.4993 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 4.5213 -2.6327 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 5.6224 -2.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -0.8279 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.5760 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 0.7724 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 2.6319 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 4.5317 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 1.8368 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -0.0752 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 3.6636 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 5.4748 -3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 6.2417 -3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_10954512 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 2.4890 -0.0083 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 0.0007 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 1.2108 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 1.2276 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 -0.0140 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -1.2165 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 -1.2116 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 2.5406 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 2.6221 0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 4.2200 0.0129 Se 0 0 0 0 0 1 0 0 0 0 0 0 2.9048 1.0217 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.5311 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -0.5395 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 2.1339 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 -0.0848 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -2.1585 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 -2.1527 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 1.8165 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ pubchem_cid_129162652 OpenBabel06142619163D 34 35 0 0 0 0 0 0 0 0999 V2000 1.2933 -0.2316 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -1.0276 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -0.7749 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 0.2785 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 1.0781 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 0.8190 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 0.5531 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 1.7757 -0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 1.8808 -0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 3.1056 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 3.3890 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 4.4566 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3991 4.7040 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3061 3.9407 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8661 2.8819 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 2.5967 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8384 5.8375 -2.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 4.1501 -0.6324 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 -0.4935 0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -0.4281 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -1.8377 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -1.3899 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 1.8939 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 1.4380 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3123 5.0788 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3696 4.1634 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5852 2.2891 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1640 1.7800 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2043 6.1355 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7964 5.7668 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 3.8129 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5109 4.9963 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 -1.3423 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 -0.1577 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END $$$$ pubchem_cid_129238986 OpenBabel06142619173D 30 30 0 0 0 0 0 0 0 0999 V2000 6.0514 1.0339 -2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 0.5417 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 1.1936 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 0.7348 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 1.4004 2.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 2.7931 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 3.4074 3.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 2.6518 4.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 1.2575 4.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 0.6386 3.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 3.3350 6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 2.7502 7.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3834 4.6020 6.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 0.5655 -3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1016 0.7912 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 2.1193 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -0.5464 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 0.7766 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 2.2826 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6070 0.9557 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -0.3557 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 0.9498 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 3.4181 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 4.4916 3.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 0.6263 5.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 -0.4463 3.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 1.7692 7.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 3.2548 8.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 4.7146 5.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7763 4.9081 7.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ pubchem_cid_11240673 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 2.4563 -0.0257 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 0.0010 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 1.2148 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 1.2297 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 0.0278 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -1.1873 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -1.1995 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 0.0373 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 -1.0272 -0.5274 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 -0.8535 -0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 -1.9562 -1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 1.1611 0.3271 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.9851 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8191 -0.5211 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -0.5622 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 2.1595 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 2.1852 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -2.1294 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -2.1539 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0337 -1.8394 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6799 -2.8950 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6223 -1.9745 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 1.6311 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 0.9441 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ pubchem_cid_129162575 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.3325 -0.2166 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 -1.2917 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -1.0618 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 0.2484 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 1.3271 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 1.0932 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 0.5111 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 1.6070 0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7402 1.7566 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 2.3691 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 2.7982 2.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -0.4010 -0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -0.3948 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 -2.3097 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 -1.9056 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 2.3487 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.9309 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3841 2.5856 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 2.7598 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 3.6544 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -0.7426 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 0.0396 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_108400899 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7261 -3.0021 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 -1.7571 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -0.5798 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.6518 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 -1.9008 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -3.0870 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -4.4001 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 -5.5586 0.5138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -5.6381 1.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -4.4252 -0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 0.8856 0.2344 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 1.0601 -0.0877 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -3.8984 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 -1.7211 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -1.9507 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -6.6122 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -5.1279 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 -3.8899 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -5.3823 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ pubchem_cid_101666788 OpenBabel06142619163D 16 17 0 0 0 0 0 0 0 0999 V2000 1.3981 -0.2461 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 -1.3087 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -1.0676 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 0.2463 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 1.3078 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 1.0602 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 0.5108 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 -0.4555 -0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 -0.1530 -0.1616 Se 0 0 0 0 0 0 0 0 0 0 0 0 -5.1372 2.1441 -0.5897 Se 0 0 0 0 0 0 0 0 0 0 0 0 -3.3059 1.8307 -0.3768 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4628 -0.4351 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -2.3209 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -1.9096 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 2.3301 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 1.8831 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END $$$$ pubchem_cid_102169740 OpenBabel06142619163D 29 30 0 0 0 0 0 0 0 0999 V2000 1.1891 -0.8049 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 0.5457 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 1.0224 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 0.1667 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -1.1869 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -1.6733 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 0.6536 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 1.8145 -0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 2.9017 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 2.7655 -1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 4.2598 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 4.4339 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7746 5.7177 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 6.8349 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 6.6735 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 5.3947 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 -0.2107 0.0784 N 0 5 0 0 0 0 0 0 0 0 0 0 2.1619 -1.1778 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 1.2332 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 2.0701 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -1.8782 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -2.7294 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 1.7475 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7993 3.5628 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 5.8406 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 7.8261 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2442 7.5341 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 5.2727 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -1.1369 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 3 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M CHG 1 17 -1 M END $$$$ pubchem_cid_136270344 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 1.3457 -0.2772 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -1.3048 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -1.0067 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 0.3205 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 1.3377 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 1.0447 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 0.6007 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 1.5895 0.3838 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8549 1.6609 0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 2.5334 0.9766 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6540 -0.3492 -0.9907 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -0.5042 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -2.3403 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 -1.8336 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 2.3846 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 1.8553 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 0.7479 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -0.9502 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3022 0.1379 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 3 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M CHG 2 8 1 10 -1 M END $$$$ pubchem_cid_143918089 OpenBabel06142619163D 31 31 0 0 0 0 0 0 0 0999 V2000 0.7824 2.1702 4.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 1.6678 2.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 0.7746 2.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 0.0139 2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 -0.8518 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 -1.2343 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 0.1113 3.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 1.0065 3.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 1.1154 5.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 0.3314 6.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 -0.5932 6.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 -0.7017 4.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 0.4933 7.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 0.2954 8.6627 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 0.8688 7.5507 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 2.8875 4.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 2.7029 4.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 1.3660 5.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 2.1058 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 0.6010 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -1.3749 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -0.8526 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 -2.3250 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -0.8738 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 1.6321 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 1.8365 5.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -1.2416 6.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 -1.4154 4.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 0.0730 8.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 0.4780 6.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 0.7455 8.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ pubchem_cid_156643167 OpenBabel06142619163D 32 32 0 0 0 0 0 0 0 0999 V2000 0.7401 -0.0088 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 0.0789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 0.9975 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 2.1012 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 3.0370 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 3.0018 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 4.0406 -1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 4.0770 -2.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 5.2526 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 6.2448 -2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 6.0588 -4.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 4.8827 -4.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 3.8966 -4.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 7.4999 -2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 8.2056 -2.5817 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 7.9735 -1.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 -0.8724 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -0.1451 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 0.8821 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -0.6885 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 0.9175 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 2.1767 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 2.0595 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 4.9956 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5626 3.9448 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 5.3875 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 6.8309 -4.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 4.7384 -5.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 2.9865 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 7.7619 -3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 7.8596 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 8.9274 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ pubchem_cid_141937547 OpenBabel06142619163D 34 34 0 0 0 0 0 0 0 0999 V2000 4.9967 -2.5427 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -2.3628 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -1.1073 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -0.8962 -2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 0.4437 -2.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 0.4592 -2.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1892 0.6171 -3.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 0.5530 -3.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3781 -0.2482 -2.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7733 -0.3223 -2.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4704 0.3938 -3.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7649 1.1820 -4.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3663 1.2550 -4.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9576 0.3117 -3.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6462 0.4479 -5.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6654 0.0910 -2.8532 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 -3.4895 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -1.7229 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 -2.5309 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -2.3785 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 -3.1741 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 -0.8809 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 -1.7173 -2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 1.2532 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 0.6332 -3.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 0.3172 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7008 0.7908 -4.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8627 -0.8399 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2996 -0.9622 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2850 1.7621 -5.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8373 1.8762 -5.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0383 0.5587 -5.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2997 0.5164 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6526 0.2828 -2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ pubchem_cid_87540262 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 1.3107 -0.2579 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 -1.3027 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -1.0278 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 0.2999 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 1.3429 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 1.0628 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 0.5979 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 -0.1745 0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 1.8297 -0.7875 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4292 2.6395 -0.5262 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 3.1164 0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 3.7475 -1.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.4753 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -2.3333 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 -1.8609 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 2.3832 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.8779 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -0.9946 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 M END $$$$ pubchem_cid_101698329 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.0957 0.4952 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -0.0480 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -0.9895 -0.9517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -1.7723 -1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -2.3570 -1.7445 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -2.3337 -2.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -2.5916 -2.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 -3.2478 -3.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -3.6434 -4.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 -3.3516 -5.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 -2.6922 -4.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 0.5238 0.6779 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 0.3008 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 1.5831 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.0752 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 -2.3213 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -3.4733 -3.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 -4.1845 -5.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -3.6576 -6.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 -2.4886 -4.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 1.4493 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 0.3378 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 3 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_123439493 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 2.4616 -0.0011 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 0.0078 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 1.2137 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 1.2123 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.0028 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -1.2041 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -1.1998 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 -0.0022 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0497 0.9558 -0.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.0749 0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 -1.3983 0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 1.0149 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 -0.4965 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 -0.5283 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 2.1644 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 2.1666 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -2.1566 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -2.1474 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 1.6509 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -2.1501 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ pubchem_cid_10512920 OpenBabel06142619163D 31 31 0 0 0 0 0 0 0 0999 V2000 -3.7414 1.0656 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -0.0050 0.0136 Si 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 -1.8146 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 0.4489 1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 0.2247 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 0.2228 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 0.1185 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 1.2499 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 1.1150 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 -0.1565 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 -1.2859 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -1.1502 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9005 -0.3017 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6660 0.5800 0.7586 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 -1.3780 -0.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8252 0.9300 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 0.8098 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5205 2.1238 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 -2.0085 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -2.4526 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -2.1007 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 0.3160 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 1.4928 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -0.1799 2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 2.2431 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 2.0161 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -2.2938 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -2.0376 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.3489 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 -2.0435 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5650 -1.3091 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ pubchem_cid_142157342 OpenBabel06142619163D 39 40 0 0 0 0 0 0 0 0999 V2000 -0.5444 -1.5959 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -0.7131 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 0.6259 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 1.4180 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 1.0817 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -0.0638 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -1.2933 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -2.3475 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -3.6156 -0.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -2.0502 -1.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 2.6958 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 2.9328 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 4.1982 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 5.4484 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 6.6319 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 6.5830 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 5.3435 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 4.1634 1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 7.8513 2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 7.9687 2.3189 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 8.9658 2.6334 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -2.6379 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 -1.4587 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -1.2061 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 1.1913 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 1.7262 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 0.1192 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -3.7897 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 -1.2986 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -2.8924 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 3.4655 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 2.1364 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 5.5224 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 7.5872 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0355 5.2733 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 3.2102 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9124 7.1099 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 8.8106 3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 9.6660 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END $$$$ pubchem_cid_143436456 OpenBabel06142619163D 41 41 0 0 0 0 0 0 0 0999 V2000 0.8859 0.1445 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 0.0215 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 -0.9459 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -2.0441 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 -3.2542 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -3.7456 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -3.5147 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -4.1835 -2.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -5.4819 -2.7105 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -3.7493 -3.8116 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 1.0349 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 2.0504 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 3.1187 2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 3.5473 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 4.6357 2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 5.3240 3.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 4.9178 3.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 3.8226 3.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5528 6.4725 3.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 7.4741 4.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 6.5199 3.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -0.6212 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 1.1207 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 0.0568 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1485 -0.9242 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -1.8247 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 -4.4579 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -2.8578 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0044 -4.0248 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -5.8186 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -2.8978 -4.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -4.5139 -4.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 0.9163 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 2.1791 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 3.0659 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 4.9540 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 5.4328 4.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 3.5340 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 7.4154 4.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4133 5.6413 3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 7.2164 4.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END $$$$ pubchem_cid_143622245 OpenBabel06142619163D 30 30 0 0 0 0 0 0 0 0999 V2000 3.5529 -0.1340 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -0.0816 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 -0.1784 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -1.1481 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -0.7728 2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -1.7388 3.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -3.0989 2.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 -3.4837 1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 -2.5160 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -4.1361 4.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 -5.2770 3.9146 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -6.1943 4.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 -7.3020 4.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -3.8224 5.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 0.6524 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -1.0939 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 0.0163 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 0.9056 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -1.1126 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 0.6493 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -0.1306 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 0.2790 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -1.4155 4.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -4.5372 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -2.8445 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 -6.4862 4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 -7.0143 3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 -7.4808 5.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 -3.2677 4.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -4.6007 5.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END $$$$ pubchem_cid_118527361 OpenBabel06142619163D 34 34 0 0 0 0 0 0 0 0999 V2000 2.5131 -0.1207 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -0.0813 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 1.1411 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 1.1840 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -0.0201 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -1.2484 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 -1.2762 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 -2.5133 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -3.6094 -0.6129 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 -2.5662 0.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 2.5134 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 2.7012 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 2.6803 2.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0305 2.8818 3.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 2.8506 4.9984 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 0.8865 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -0.6211 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 -0.6580 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 2.0715 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -0.0014 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -2.2237 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 -3.4715 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 -2.0398 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 -3.5293 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 2.6020 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 3.3362 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 1.9329 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 3.6655 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 3.4694 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 1.7241 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 2.0964 3.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 3.8451 3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 1.9448 5.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 2.9362 5.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M END $$$$ pubchem_cid_163883987 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.4177 -0.3685 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 -1.3647 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 -1.0254 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 0.3226 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 1.3061 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 0.9599 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 0.6490 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 1.5945 0.5461 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8685 2.3185 1.5832 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 -0.1010 -1.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 0.0478 -1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -0.6331 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 -2.4069 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -1.8376 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 2.3635 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 1.7386 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 1.6840 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 2.9032 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 2.9726 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -0.7174 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 -0.2300 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 -0.6156 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 3 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M CHG 1 8 1 M END $$$$ pubchem_cid_174019285 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 2.4247 1.1463 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -0.0701 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -1.2796 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 -1.2631 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 -0.0437 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 1.1601 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 -0.0239 -0.0146 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 -2.5751 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 -3.6397 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 -2.5894 0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 -3.7066 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1845 -3.8514 1.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 2.0826 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 -0.0714 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -2.1905 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 2.1106 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -3.4586 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 -4.6576 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 -2.9905 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 -4.6257 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ pubchem_cid_12223032 OpenBabel06142619163D 25 25 0 0 0 0 0 0 0 0999 V2000 1.5738 -0.3179 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 0.9985 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 1.2996 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 0.3060 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -1.0238 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.3315 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 0.5822 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 1.7382 -0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 3.0297 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6662 4.1761 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 4.1536 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -0.5223 -0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -0.2481 -0.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 -0.5494 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 1.8086 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 2.3534 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -1.8732 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -2.3685 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 3.1376 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 3.1295 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 4.1231 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 5.1312 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7722 3.2171 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 -1.4232 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 0.7281 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 3 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ pubchem_cid_124131568 OpenBabel06142619163D 29 29 0 0 0 0 0 0 0 0999 V2000 1.0895 0.0320 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 0.0099 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 1.2589 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -1.2149 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 -0.0368 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 1.1474 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 1.1235 -3.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 -0.1172 -4.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -1.3002 -3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -1.2594 -2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 -0.2171 -5.3486 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 2.3905 -4.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 3.5833 -3.7424 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 2.3511 -5.5019 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 0.0653 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 -0.8589 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 0.9075 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2393 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 2.1916 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 1.3147 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -1.1404 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 -1.2967 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -2.1557 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 2.1013 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 -2.2517 -3.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 -2.2082 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6553 3.5942 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 1.4908 -6.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 3.2338 -5.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ pubchem_cid_112498820 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.5624 1.7111 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 0.8020 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 -0.5924 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 -1.4377 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -0.8995 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 0.4944 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 1.3385 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -1.8078 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -1.3581 0.6224 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 -2.2357 0.6784 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 -3.0757 -0.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -1.1362 0.0041 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 1.1535 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 2.3248 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 2.3681 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -2.5098 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 0.9328 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 2.4169 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 -1.9123 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 -3.1576 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -3.1790 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -3.3939 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ pubchem_cid_115524709 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.4208 -0.2157 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -1.3039 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -1.1008 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 0.2142 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 1.3033 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 1.0994 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 2.2651 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 3.4039 0.3585 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 2.0328 0.3754 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -2.2391 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 -3.4325 0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -3.6029 1.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 -2.0369 -0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 -0.4013 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -2.3077 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 0.4033 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 2.3147 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 2.4804 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -4.5278 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -1.4689 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -2.9133 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ pubchem_cid_102543969 OpenBabel06142619163D 27 27 0 0 0 0 0 0 0 0999 V2000 5.5974 -1.0812 3.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -1.9569 2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -2.1948 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -1.3367 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -1.6948 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -2.9976 -1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 -3.2912 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -2.4119 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 -2.8260 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 -4.0968 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 -4.9441 -2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -4.5443 -2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0393 -0.8240 -1.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 -0.9747 4.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 -0.4606 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -2.5492 3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 -1.9547 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 -3.2591 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 -3.8119 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 -3.0166 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -1.4111 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 -2.1586 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 -4.4256 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -5.9280 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -5.2322 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 0.1018 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 -0.8438 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ pubchem_cid_107750234 OpenBabel06142619163D 36 36 0 0 0 0 0 0 0 0999 V2000 7.9924 0.1405 4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4404 0.0774 2.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8244 1.3119 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 1.2142 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6002 2.4264 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8308 2.2071 -1.8223 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4475 3.6959 -2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9502 3.7732 -2.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6816 2.7614 -3.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0678 2.8526 -3.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7486 3.9650 -3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0315 4.9687 -2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6421 4.8718 -2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 4.0621 -3.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8540 5.1918 -3.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9896 2.9396 -3.2927 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 -0.7523 4.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6085 1.0174 4.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0862 0.1934 4.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 -0.0119 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8175 -0.8260 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 1.3999 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 2.2159 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1549 1.1101 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 0.3001 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6869 2.5024 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2199 3.3456 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0335 4.5752 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0378 3.7021 -3.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1683 1.8926 -3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6046 2.0649 -4.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5420 5.8237 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1036 5.6682 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2046 5.9836 -3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7162 2.1535 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9761 3.1659 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END $$$$ pubchem_cid_121399994 OpenBabel06142619163D 23 23 0 0 0 0 0 0 0 0999 V2000 1.1212 0.3818 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.0083 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -0.5557 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 -1.9198 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -2.3528 -2.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9312 -1.4390 -3.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 -0.0836 -3.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 0.3524 -2.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 0.9009 -4.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 0.5938 -5.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 2.1949 -4.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -3.4154 -0.3796 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 0.7707 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -0.4803 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 1.1554 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -0.6882 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 0.9011 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -3.4051 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 -1.8000 -4.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 1.4110 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7206 -0.3770 -5.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 2.3414 -4.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 2.6744 -5.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END $$$$ pubchem_cid_12240615 OpenBabel06142619163D 29 29 0 0 0 0 0 0 0 0999 V2000 3.2665 -1.2701 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 0.0439 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 1.1226 0.8367 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 2.1429 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 3.2399 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 1.4665 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 1.6741 -0.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 1.5879 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9297 3.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 1.0114 4.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 1.7538 4.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 2.4117 3.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 2.3248 2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 -2.0681 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 -1.5628 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 -1.2002 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -0.1062 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 0.3000 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 2.5881 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 1.6714 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 3.8064 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 3.9417 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 2.8325 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 1.5669 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 0.3304 3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 0.4857 5.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1503 1.8111 5.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9684 2.9830 3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6975 2.8245 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 M END $$$$ pubchem_cid_60124236 OpenBabel06142619163D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.4226 1.3788 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 1.0394 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -0.4272 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -1.3704 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -0.9515 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 0.4913 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -2.8028 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -3.6458 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 -5.0069 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -5.5176 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 -4.6827 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -3.3318 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 -5.8730 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -7.1496 -1.8864 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -5.3588 -3.2372 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 1.2412 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 2.4329 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 1.2308 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 1.6944 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -0.6827 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -0.5355 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -1.6634 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 0.8436 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 0.5814 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -3.2359 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -6.5563 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 -5.0801 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -2.6952 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -7.4817 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 -4.5833 -3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -6.1008 -3.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ pubchem_cid_126640595 OpenBabel06142619163D 40 40 0 0 0 0 0 0 0 0999 V2000 2.3305 -0.0153 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -0.0056 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 1.1700 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 1.2481 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 0.0564 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 -1.1336 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -1.1657 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -0.0328 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -1.0901 -1.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 1.0103 -1.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 2.8614 0.0226 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 2.9634 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 1.8818 1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 2.9289 2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 4.1954 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 4.0679 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 5.5884 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 0.9909 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 -0.3863 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -0.6577 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 2.0518 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 -2.0437 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -2.0917 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 -1.8290 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 1.9280 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 0.9016 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 3.9294 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 0.8801 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 2.0859 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 1.8409 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 1.9692 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 3.0749 3.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 3.7274 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 4.1408 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 4.1483 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 3.1193 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 4.8609 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 5.6824 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 6.3607 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 5.8231 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END $$$$ pubchem_cid_18791934 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.3514 -1.0726 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 -0.5428 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 0.0749 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 0.6665 1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6647 0.7348 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 0.3554 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 0.5049 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4416 -0.0012 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6394 -0.5279 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -0.5747 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 -0.1666 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 1.1692 2.6567 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -1.5033 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 0.8287 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5105 -0.7486 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 0.9853 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 0.0301 -2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3798 -0.8913 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8614 -0.9534 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1379 -0.2684 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 1.6490 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0110 1.5525 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_68501191 OpenBabel06142619163D 30 31 0 0 0 0 0 0 0 0999 V2000 1.1829 -0.1432 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 0.8710 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 1.0596 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 0.2328 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -0.7897 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -0.9735 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 0.4340 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 1.5872 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 -0.6995 -0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9956 -0.4395 -0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8153 -1.5454 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 -2.7152 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2241 -1.3455 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6894 -0.0853 -1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0083 0.0710 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8696 -1.0261 -1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4183 -2.2804 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1005 -2.4401 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.2894 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 1.5115 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 1.8385 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 -1.4422 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -1.7652 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 2.3239 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -2.5684 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0367 0.7846 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3637 1.0495 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8939 -0.9025 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0900 -3.1347 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7581 -3.4232 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END $$$$ pubchem_cid_169483430 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.3079 -0.1979 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 -1.3354 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.2106 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 0.0540 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 1.2042 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 1.0602 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 2.5678 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 3.0431 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 4.4790 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 5.6702 1.6651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 0.1021 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 -0.7649 -1.5174 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 1.0572 -0.2406 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -0.2886 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -2.3201 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -2.1194 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 1.9366 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 3.1575 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 2.4447 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 -1.4285 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 1.3178 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 0.8320 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 3 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 3 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ pubchem_cid_11630059 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 2.5287 -0.0069 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 0.0103 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 1.2102 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 1.2112 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 0.0140 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -1.1800 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -1.1855 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 0.0848 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -0.7570 -0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -1.9679 -1.6702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 1.1962 0.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 1.5712 0.2523 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 1.4487 2.2528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 1.0067 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -0.5035 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -0.5373 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 2.1566 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 2.1651 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -2.1257 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -2.1326 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END $$$$ pubchem_cid_154083642 OpenBabel06142619163D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3270 -0.4066 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -1.3552 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -0.9475 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 0.4251 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 1.4292 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 0.9711 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 2.1786 0.0137 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 2.9080 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 3.4222 -0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 3.8555 0.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 0.7527 0.0888 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 -3.3781 0.1204 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 -0.7376 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -1.7026 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 2.7036 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 3.7312 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 4.7831 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ pubchem_cid_157509002 OpenBabel06142619163D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.9229 3.8262 -3.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 3.2709 -3.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 2.2959 -2.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4204 1.9340 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7226 2.4220 -2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9704 3.3722 -3.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 1.1714 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1081 1.4476 0.2338 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 2.5621 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 2.6167 0.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 1.6453 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7172 0.4523 1.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 2.1086 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 3.3200 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 3.8517 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 3.1720 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 1.9369 2.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7829 1.3987 2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8401 3.7543 -0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 0.1321 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 4.6242 -4.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 3.6317 -4.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 1.8946 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5357 2.1283 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9653 3.7894 -3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 0.4141 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 3.8714 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 4.8053 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 3.6078 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.4024 3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 0.4453 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 3.8795 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 4.5325 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8303 0.0582 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -0.1102 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 3 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END $$$$ pubchem_cid_164021014 OpenBabel06142619163D 34 34 0 0 0 0 0 0 0 0999 V2000 5.4895 4.5055 2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 3.0367 2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 2.1809 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 1.0434 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 0.3379 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 0.2792 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 -0.4321 -0.4027 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -0.3007 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 0.8981 -1.4436 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 -1.4554 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 -2.7963 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 -3.7984 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -3.4718 -2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -2.1417 -2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 -1.1510 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 0.3649 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4425 5.0359 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 4.6187 3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 5.0033 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 2.6317 3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3727 3.0024 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 2.5437 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 0.8023 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 -0.7007 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 0.3502 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 1.5254 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -3.0855 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -4.8466 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -4.2442 -2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -1.8650 -3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 -0.1169 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 0.8749 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 0.9041 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2026 -0.6378 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 3 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ pubchem_cid_166656804 OpenBabel06142619163D 46 47 0 0 0 0 0 0 0 0999 V2000 1.1423 0.0802 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 -0.0229 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 -0.5766 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 -0.5576 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -0.4553 -1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 -0.2865 -3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -0.3373 -3.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -0.5455 -3.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -1.1978 -1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 -2.4155 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -3.3193 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -0.0457 -3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 -0.1384 -5.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -0.8019 -6.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -1.8947 -6.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -2.8181 -5.2216 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 -2.0899 -7.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -1.1619 -8.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 -1.4749 -9.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 -2.7046 -9.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 -3.6000 -8.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -3.2893 -7.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 0.8310 -5.9962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 0.5831 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -0.9028 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 0.6763 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 0.4346 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 -0.6375 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 -0.4414 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6827 -0.9872 -3.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 0.7206 -3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -2.8483 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -2.9211 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -4.2901 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -3.4916 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 0.7716 -4.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 0.3887 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.8323 -3.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 -2.5656 -4.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 -0.2146 -8.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 -0.7751 -10.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -2.9706 -10.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -4.5570 -8.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 -4.0122 -6.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 1.6746 -5.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 0.9981 -6.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 3 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ pubchem_cid_166984457 OpenBabel06142619163D 33 33 0 0 0 0 0 0 0 0999 V2000 3.4396 0.1753 2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 0.4808 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 -0.5328 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 -0.3455 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9591 0.9345 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 1.4916 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 -1.5771 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -2.7958 -0.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -3.8295 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6112 -4.8823 -1.6653 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 -5.0746 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -6.1960 -2.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -3.8223 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3629 -3.1778 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7542 -3.2315 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4463 -3.9471 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7524 -4.6068 -2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3627 -4.5413 -2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 0.9482 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -0.8467 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 1.5219 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8373 -1.5423 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 1.4696 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9979 1.0336 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7597 2.4569 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 -1.3675 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -4.3610 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -6.6593 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8329 -2.6560 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2981 -2.7313 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 -4.0069 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2903 -5.1833 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 -5.0669 -2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 3 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END $$$$ pubchem_cid_142223720 OpenBabel06142619173D 25 25 0 0 0 0 0 0 0 0999 V2000 0.9252 -0.8468 2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -1.1506 1.8642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -0.0175 1.3071 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 0.1638 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 0.9019 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 1.0812 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0277 0.5570 2.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -0.1291 3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -0.3084 2.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4867 0.7144 2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9573 0.7452 3.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3239 0.7807 1.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3440 1.4595 1.6167 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1236 1.4739 0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -1.5206 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -1.0287 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 0.1840 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 0.0516 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 1.3282 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0947 1.6391 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -0.5599 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -0.8432 3.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2099 0.7202 4.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0982 1.6651 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9709 0.6711 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ pubchem_cid_173311890 OpenBabel06142619163D 34 35 0 0 0 0 0 0 0 0999 V2000 0.6479 -1.3063 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -1.1918 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 0.1869 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 1.2726 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 1.1761 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -0.0251 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 2.4244 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 3.5182 0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 2.4990 -0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 0.3165 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 0.2961 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 0.4069 -1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 0.5424 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 0.5812 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6894 0.4722 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1359 0.6583 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9826 0.2577 0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6701 1.2124 -1.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -1.6403 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -2.0872 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -1.4601 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 -1.9361 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.2562 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -0.1148 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 3.3871 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 1.9750 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 3.4693 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 0.1819 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 0.3617 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6869 0.7173 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 0.5108 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 -0.1896 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1574 1.9815 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6535 1.4282 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ pubchem_cid_173635008 OpenBabel06142619163D 28 29 0 0 0 0 0 0 0 0999 V2000 1.0582 0.1096 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -0.9928 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 -0.8771 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 0.3462 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 1.4474 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 1.3293 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 0.5755 -0.2568 Si 0 0 0 0 0 2 0 0 0 0 0 0 -4.1489 -1.0366 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -1.9714 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7822 -3.1613 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6397 -3.4309 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7718 -2.5068 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 -1.3245 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7322 -2.7639 -2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8345 -3.4273 -2.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4865 -2.3036 -3.7927 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 0.0179 -2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -1.9477 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 -1.7647 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 2.4191 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 2.1923 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -1.7851 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6887 -3.8759 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1881 -4.3683 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 -0.6121 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9674 -3.6891 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5200 -2.3400 -4.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -2.7348 -4.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ pubchem_cid_145631013 OpenBabel06142619163D 31 31 0 0 0 0 0 0 0 0999 V2000 1.1733 0.3569 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -0.1700 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 0.3333 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 0.4175 -2.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 -0.0581 -2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 0.0333 -3.9318 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -1.1919 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -1.9660 1.6305 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3928 -1.2013 0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 -2.3079 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 -3.7140 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -4.0565 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 -5.3394 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -6.3062 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -5.9969 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -4.7025 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4494 -2.1511 0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 1.1453 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 0.0623 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 0.6942 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 0.8638 -3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -0.5303 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 0.4829 -4.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -1.8696 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -3.3180 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -5.5740 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -7.2977 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 -6.7552 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 -4.4638 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7715 -1.2074 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0277 -2.9017 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ pubchem_cid_107750225 OpenBabel06142619163D 36 36 0 0 0 0 0 0 0 0999 V2000 1.3733 -5.0944 -3.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 -4.8480 -3.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -3.3724 -2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -3.2054 -2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 -1.7559 -2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8895 -1.6484 -2.1908 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -2.1950 -3.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9826 -2.2917 -3.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -3.5145 -3.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9469 -3.7314 -3.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7375 -2.7250 -4.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1719 -1.4902 -4.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7970 -1.2595 -4.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2631 0.0928 -4.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7129 0.7868 -5.7715 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2861 0.6773 -4.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -6.1602 -3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 -4.5398 -4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -4.7911 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 -5.1902 -4.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -5.4548 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -3.0255 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 -2.7628 -3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 -3.6173 -3.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 -3.8135 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -1.3405 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -1.1292 -3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0724 -1.5556 -4.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0900 -3.1968 -4.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9764 -4.3206 -3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3858 -4.6902 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8000 -2.8956 -4.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8206 -0.7051 -4.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4243 0.2706 -6.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2166 0.4099 -3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2154 1.6753 -4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END $$$$ pubchem_cid_175391302 OpenBabel06142619163D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.7111 -1.1717 0.0050 B 0 0 0 0 0 2 0 0 0 0 0 0 -0.2369 -0.7077 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -1.4123 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -0.6767 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 0.7335 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 1.4191 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 0.6665 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 1.1004 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 0.1147 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 2.4502 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 -2.4946 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 -1.1953 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 1.2913 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 2.5005 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 3.2196 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1109 2.6743 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ pubchem_cid_21121772 OpenBabel06142619163D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2658 0.1192 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 1.1426 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 0.8371 0.0004 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4649 -0.4910 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -1.5104 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -1.2140 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -2.8536 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -4.0879 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 -3.7320 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 0.3611 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 2.1829 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 -0.7127 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 -2.0126 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -4.1454 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 M END $$$$ pubchem_cid_107110203 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.8427 1.5497 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 0.6830 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 -0.7277 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -1.4232 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 -0.7125 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 0.6769 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 1.3656 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -2.9265 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 -3.6544 -0.5125 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -3.6185 0.5711 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -1.4453 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.9960 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 2.1726 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 2.2030 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -1.2215 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 1.2252 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 2.4540 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 -3.0319 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 -3.2515 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -4.5949 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 -0.9037 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 -2.2550 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ pubchem_cid_100937807 OpenBabel06142619163D 14 15 0 0 0 0 0 0 0 0999 V2000 1.2570 -0.1694 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -1.3063 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -1.1694 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 0.1031 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 1.2418 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 1.1038 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 0.2103 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 -0.3573 -0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 1.0607 -0.2189 N 0 5 0 0 0 0 0 0 0 0 0 0 2.3368 -0.2761 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -2.2978 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -2.0395 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 2.2252 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 1.9889 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 M CHG 1 9 -1 M END $$$$ pubchem_cid_101255649 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 1.4069 -0.1589 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 -1.2751 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -1.1251 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 0.1861 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 1.3134 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 1.1310 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 2.6844 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 3.7597 -0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 2.8839 0.9469 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -2.3062 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 -2.3250 -1.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -3.5967 -0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -0.2980 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 -2.2662 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 0.3187 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 1.9723 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 3.5725 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 2.3432 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 3.8777 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 -2.2687 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -2.1873 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -1.5153 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 -3.6669 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 -4.2674 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ pubchem_cid_129937282 OpenBabel06142619163D 29 29 0 0 0 0 0 0 0 0999 V2000 1.0258 -0.4176 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -0.1250 -0.0745 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 0.1036 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -1.5636 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.5039 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 2.6913 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 3.9102 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 3.9687 -2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 2.7914 -2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 1.5637 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 5.2842 -2.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 5.5917 -2.9627 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 6.2464 -2.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -1.3360 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -0.5071 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 0.4124 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -0.7864 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 0.9566 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 0.2895 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -2.4937 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9183 -1.4143 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -1.6877 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 2.6956 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 4.8032 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 2.7895 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 0.6678 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 4.8614 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 5.9606 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 6.9425 -3.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END $$$$ pubchem_cid_142352975 OpenBabel06142619163D 29 30 0 0 1 0 0 0 0 0999 V2000 0.6193 -1.2497 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 -0.0027 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 1.2229 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 1.4097 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 0.3753 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 -1.0572 0.1551 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1676 -1.5310 1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -0.8005 2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -1.0932 3.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 -2.1359 4.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -2.9079 3.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 -2.6261 1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -3.5664 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -4.0792 0.9844 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -3.9821 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.0416 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -1.5921 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -0.1199 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 2.1095 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 2.4207 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 0.5442 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -1.6426 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 0.0350 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -0.4918 4.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 -2.3573 5.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -3.7475 3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2549 -3.7174 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -4.1384 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -4.7736 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END $$$$ pubchem_cid_144270095 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.0791 -0.1905 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 -1.2700 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -1.0394 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 0.2670 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 1.3421 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 1.1128 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 0.4483 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 -0.5004 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 -0.6177 0.1673 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 1.4688 -1.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 2.6518 -0.3909 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 3.5431 -1.8352 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -0.3708 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -2.2882 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -1.8807 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 2.3610 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 1.9573 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 -1.9600 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7674 0.0289 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 3.5779 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8255 3.0029 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ pubchem_cid_149835878 OpenBabel06142619163D 26 26 0 0 0 0 0 0 0 0999 V2000 1.4078 -0.2672 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -1.3467 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -1.1201 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 0.1933 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 1.2713 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 1.0521 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 2.2038 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 2.2506 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 3.4123 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 3.1021 -1.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6504 4.0031 -1.4768 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3689 4.8312 -1.7879 N 0 5 0 0 0 0 0 0 0 0 0 0 -1.8163 -2.2612 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 -3.4135 0.5657 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 -2.1355 -0.5292 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 -0.4752 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 -2.3555 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 0.3890 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 2.2833 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 3.0545 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 1.4177 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 3.5592 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 4.3361 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -3.4134 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -1.5831 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -3.0457 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M CHG 2 11 1 12 -1 M END $$$$ pubchem_cid_165738125 OpenBabel06142619163D 26 26 0 0 0 0 0 0 0 0999 V2000 0.9947 -0.0055 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -0.0055 0.0997 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -1.4253 -0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 1.1914 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -0.0055 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 1.2266 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 1.2936 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4746 0.1219 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 -1.1161 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4287 -1.1826 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6263 -2.3639 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7198 -2.3966 1.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2336 -3.5497 0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -0.1934 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 0.9517 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -0.7871 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 1.4588 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 0.6660 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 2.1194 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 2.1658 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2254 2.2595 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 0.1927 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -2.1452 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 -1.4922 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -3.4982 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9763 -4.2407 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END $$$$ pubchem_cid_23469499 OpenBabel06142619163D 35 36 0 0 0 0 0 0 0 0999 V2000 1.4021 -0.1638 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -1.0125 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -0.8477 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3842 0.1619 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 1.0109 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 0.8471 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 0.4071 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7398 -0.5514 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 -0.2938 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 -1.2913 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4875 -1.0960 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0074 -0.8152 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3882 -0.7460 -2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2618 -0.9673 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7606 -1.2219 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3753 -1.2788 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9134 -1.5141 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5726 -2.2449 2.5644 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7864 -0.9347 2.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -0.2871 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -1.7989 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -1.5116 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 1.8076 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 1.5122 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 1.4406 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 -1.5898 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 0.7344 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 -2.3272 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3396 -0.6691 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7748 -0.5392 -3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3366 -0.9355 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4686 -1.3580 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3938 -2.6723 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5314 -0.0261 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7342 -1.0022 3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END $$$$ pubchem_cid_107750263 OpenBabel06142619163D 36 36 0 0 1 0 0 0 0 0999 V2000 1.2753 -0.3067 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 -0.3741 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -1.6475 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 -1.8187 -2.0738 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3156 -0.7297 -2.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -0.4982 -2.2081 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -2.1203 -2.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1915 -2.2807 -2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8805 -2.2739 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2251 -2.6610 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8711 -3.1426 -2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 -3.0506 -3.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9049 -2.5792 -3.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0541 -2.3439 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9456 -3.1451 0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9315 -1.1017 0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 0.6223 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -0.3333 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 -1.1442 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 -0.3346 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 0.5090 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -2.5151 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -1.6661 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -2.7996 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -1.8626 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 0.2338 -2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -0.9618 -3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 -2.3420 -3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -2.8785 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -1.9712 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8912 -3.5054 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7424 -3.3320 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4390 -2.4632 -4.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9360 -4.0410 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5436 -0.3848 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7934 -0.8063 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END $$$$ pubchem_cid_10307874 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8322 0.2407 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 1.3948 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 1.3082 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 0.0728 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 -1.1302 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -1.0031 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -2.4960 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 -3.7085 -0.1745 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 -3.9197 -0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 -2.5443 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 0.0944 0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 0.2960 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 2.3601 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 2.2225 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 -1.8591 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -4.9091 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -3.7523 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -1.9463 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 -3.5071 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 1.0032 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -0.6220 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END $$$$ pubchem_cid_124011942 OpenBabel06142619162D 35 36 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 3 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END $$$$ pubchem_cid_114959714 OpenBabel06142619163D 27 27 0 0 0 0 0 0 0 0999 V2000 1.4219 -0.2627 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -1.3443 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -1.1228 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 0.1883 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 1.2701 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 1.0545 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 2.2062 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 3.2366 0.7896 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 4.5540 0.6725 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 5.3622 1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 4.0889 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 5.3081 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 -2.2706 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -3.4227 0.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 -2.1522 -0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -0.4611 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -2.3523 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 0.3769 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 2.2830 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 2.6368 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 1.8212 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 2.8395 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 5.6594 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 4.8560 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -3.4188 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 -1.6110 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -3.0640 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ pubchem_cid_158589148 OpenBabel06142619163D 32 33 0 0 0 0 0 0 0 0999 V2000 -1.0286 1.1724 3.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 -0.1418 3.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 -0.4034 2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3078 0.6455 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 1.9649 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 2.2247 2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 0.3613 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 -0.9086 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 -0.9230 -0.6647 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4708 -2.1394 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -3.3133 -0.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -3.4007 -1.1373 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9336 -2.0822 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5860 -0.8799 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9636 -0.8733 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6970 -2.0599 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0539 -3.2627 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6800 -3.2739 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 1.3757 4.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -0.9668 3.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 -1.4394 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 2.7997 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 3.2500 3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 0.3104 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 1.1890 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 -4.1671 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 -2.5325 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0398 0.0586 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4701 0.0624 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7685 -2.0475 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6171 -4.1921 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1959 -4.2245 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END $$$$ pubchem_cid_123498805 OpenBabel06142619163D 25 25 0 0 0 0 0 0 0 0999 V2000 3.7933 -1.2663 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -1.6640 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2683 -0.9422 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -0.2208 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3171 0.9633 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 2.1865 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 2.3603 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 1.8859 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 1.1989 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -0.1450 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 3.3261 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8373 3.1785 -1.7288 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2860 4.6249 -1.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 -1.9408 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -2.6011 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 -0.8985 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -0.2842 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3836 0.8100 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 2.5697 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 1.5930 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 1.7779 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -0.4986 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0488 2.1736 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6864 4.8488 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0795 5.2441 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ pubchem_cid_100970291 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7883 1.0928 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.1558 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -1.3210 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 -1.2388 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 0.0133 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 1.1792 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 0.0946 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 1.0751 0.3948 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 -0.8773 -0.7387 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -2.5969 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -3.5845 -0.1931 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3900 1.9982 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -0.2152 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -2.1500 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 2.1613 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 1.7387 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 -1.3105 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 -0.5646 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -4.4798 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 3 0 0 0 0 11 19 1 0 0 0 0 M CHG 1 11 1 M END $$$$ pubchem_cid_126503720 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 1.1288 -0.4613 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 -0.3029 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 0.9835 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 1.1936 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 0.1144 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -1.1806 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -1.3827 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 -2.3825 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 -2.0564 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 0.2796 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 1.1157 -0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6609 2.0564 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 2.8633 1.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 -0.6690 -1.5912 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 2.2133 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 1.8217 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5052 -1.3910 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 -0.6377 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 2 3 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 M ISO 5 1 2 8 2 9 2 15 2 16 2 M END $$$$ pubchem_cid_129137322 OpenBabel06142619163D 31 31 0 0 0 0 0 0 0 0999 V2000 1.0787 1.3607 2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 0.3237 3.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -0.8956 3.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -1.5667 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -2.3413 2.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 -2.2189 2.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4471 -1.3879 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 -1.9727 0.7269 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 0.0866 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8362 0.7365 2.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 2.1273 2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 2.8693 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 2.2267 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 0.8386 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 -3.2735 3.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -4.2798 3.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 2.3220 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.1015 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 1.5013 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 0.5980 4.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -1.5107 4.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 -0.8624 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 -2.3043 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2649 -2.9581 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4378 0.1740 3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 2.6264 3.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5389 3.9488 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 2.8048 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2670 0.3409 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -5.0141 4.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 -4.4780 3.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 3 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ pubchem_cid_123338167 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.4172 -0.2275 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 -1.3102 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -1.0967 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 0.2204 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 1.3035 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 1.0903 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 2.2506 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 2.7206 1.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 2.7986 1.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -2.2293 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -3.4246 0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -3.6053 1.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -2.0187 -0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -0.4247 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -2.3164 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 0.4163 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 2.3153 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 3.1034 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 1.9772 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -4.5285 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 -1.4595 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -2.8917 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 3 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ pubchem_cid_142043365 OpenBabel06142619163D 23 23 0 0 0 0 0 0 0 0999 V2000 2.4625 -0.0125 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 0.0181 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 1.2251 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 1.2367 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 0.0379 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -1.1679 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 -1.1811 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 0.0686 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 1.0721 -0.6242 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3691 1.2090 -0.4952 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 -0.8926 0.6357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 0.9996 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -0.5136 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 -0.5425 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 2.1675 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 2.2038 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -2.1252 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 -2.1359 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 1.7699 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 0.3373 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 1.9136 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 -1.6119 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 -0.8682 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M CHG 1 9 1 M END $$$$ pubchem_cid_142079828 OpenBabel06142619163D 38 38 0 0 0 0 0 0 0 0999 V2000 0.5571 0.1174 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 -0.0120 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 0.8957 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 0.5044 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 2.2012 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 3.2866 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 3.5783 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 3.2137 2.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 4.0824 3.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 4.3952 1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 5.4123 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 6.3989 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 6.3574 2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 5.3558 3.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 4.3823 2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 7.4721 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 8.6434 0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 7.2524 -1.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 -0.7955 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 0.9489 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 0.2477 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -0.9794 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -0.4535 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 0.3793 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 1.2309 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 2.2963 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 4.6422 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 3.0513 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 2.1548 2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 5.1495 3.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9890 3.7396 4.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 5.4358 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 7.0813 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 5.3267 4.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 3.5994 3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 8.7507 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 6.3290 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 7.9894 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END $$$$ pubchem_cid_117705043 OpenBabel06142619163D 32 32 0 0 0 0 0 0 0 0999 V2000 2.5006 -0.3124 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 -0.0820 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 1.1739 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 1.1333 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 -0.0560 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 -1.2744 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -1.2828 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -2.5512 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -2.6725 0.5075 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 -3.6646 -0.5847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 2.5601 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 2.7113 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 3.7594 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 2.8001 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 0.5872 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -0.8282 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -0.9398 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 2.0431 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 -0.0005 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -2.2406 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4028 -1.8061 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -3.5075 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 -4.3710 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 2.6132 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 1.9733 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 3.6976 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 3.7415 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 4.7191 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 3.7665 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 2.1074 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 2.7195 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 3.8067 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END $$$$ pubchem_cid_136496948 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.3596 -0.1516 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 -1.2522 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 -1.0822 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 0.1989 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 1.3021 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.1260 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 0.4519 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 1.6085 0.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 1.8016 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -0.6202 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 -1.3876 -1.7873 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 -0.7509 -0.4477 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -0.2918 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -2.2469 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -1.9532 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 2.3056 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 1.9872 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 2.6913 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 -1.1835 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 0.1460 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6323 -1.1748 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ pubchem_cid_12254250 OpenBabel06142619163D 30 31 0 0 0 0 0 0 0 0999 V2000 1.2254 -0.0883 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 0.2921 -2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 0.4679 -2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 0.2734 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -0.1189 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 -0.2966 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 0.4666 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6475 -0.7957 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -1.6850 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3625 -2.8686 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 -3.1689 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1854 -2.2919 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -1.1143 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 -3.8298 1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0808 -3.4657 3.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 -5.1660 1.7043 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 -0.2243 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 0.4514 -3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 0.7610 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -0.2870 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -0.5981 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 1.2464 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 0.8720 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -1.4605 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 -4.0770 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 -2.5266 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4686 -0.4461 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 -2.4482 3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 -5.5202 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 -5.7006 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ pubchem_cid_12362610 OpenBabel06142619163D 28 28 0 0 0 0 0 0 0 0999 V2000 1.1184 -0.6353 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.0254 0.0748 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3843 1.4294 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -0.3206 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -0.7402 -1.1535 N 0 5 0 0 0 0 0 0 0 0 0 0 4.3696 -0.9664 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 -0.1457 -0.9426 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -2.1953 -2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -3.0944 -2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -4.1917 -3.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -4.4038 -3.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4924 -3.5249 -3.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0992 -2.4282 -2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -0.1424 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -1.7067 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -0.4696 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 1.9463 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 1.5249 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 1.8692 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 0.0617 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.2009 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -1.4029 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 0.6730 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 -2.9441 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -4.8738 -3.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 -5.2485 -4.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 -3.6819 -3.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 -1.7391 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M CHG 2 2 1 5 -1 M END $$$$ pubchem_cid_102336442 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.4051 -0.2405 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -1.3281 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 -1.1247 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 0.1871 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 1.2717 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 1.0742 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 2.2609 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 2.0904 0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 -2.2978 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -2.7367 1.4382 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 -2.2000 1.9589 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0285 -1.7102 2.4274 N 0 5 0 0 0 0 0 0 0 0 0 0 2.4767 -0.4278 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 -2.3350 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.3745 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 2.2792 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 3.1583 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 2.4311 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 2.0234 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 2.9258 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 -3.1387 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 -2.0539 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 M CHG 2 11 1 12 -1 M END $$$$ pubchem_cid_54140008 OpenBabel06142619163D 15 16 0 0 0 0 0 0 0 0999 V2000 1.1957 -0.1766 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -1.3020 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -1.1489 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 0.1326 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 1.2635 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 1.1040 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 0.2735 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -0.3424 -0.0949 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 1.0940 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -0.2985 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 -2.2978 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -2.0257 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 2.2620 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 1.9763 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 1.4886 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ pubchem_cid_129858875 OpenBabel06142619163D 29 29 0 0 0 0 0 0 0 0999 V2000 1.0362 0.0516 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 0.2088 -0.0855 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 0.7273 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 1.6715 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -1.4272 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 -1.2759 2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 -2.3721 2.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -3.6563 2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -3.8435 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 -2.7484 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -3.1121 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0126 -4.1243 -1.3321 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 -2.4339 -2.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 0.9459 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -0.0664 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -0.8152 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 1.7882 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 0.1784 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 0.6062 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 2.5908 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 1.8144 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 1.4886 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 -0.2927 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 -2.2151 3.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -4.5116 3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -4.8648 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -4.5974 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 -2.1088 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 -2.9586 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END $$$$ pubchem_cid_124131560 OpenBabel06142619163D 29 29 0 0 0 0 0 0 0 0999 V2000 3.1598 1.2446 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 0.0411 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 0.1323 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2012 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 -1.3173 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.4358 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -2.6845 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -3.8657 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 -3.7614 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 -2.5168 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -4.8530 -0.0059 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -5.1840 -2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8631 -5.3323 -3.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 -6.3394 -1.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 -2.7046 -3.0828 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 2.1936 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 1.2822 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 1.2039 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 1.1103 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 -0.0004 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -0.6242 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 1.1719 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -0.5702 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 0.1360 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3379 -0.5677 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -2.5089 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2573 -4.4306 -3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -6.3791 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -7.1671 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 26 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ pubchem_cid_10220142 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.9776 0.6853 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 1.3524 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 0.6153 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -0.7733 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -1.4656 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 -0.7295 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -1.3722 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 -0.4493 -0.0660 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 -2.0874 -1.2242 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -2.1930 0.9672 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -2.9578 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -3.6312 0.5596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 -3.7202 -0.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -1.4386 0.0893 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 1.2546 0.0644 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 1.2811 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 2.4379 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -3.0185 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -3.3785 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -4.6810 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ pubchem_cid_121268744 OpenBabel06142619163D 35 35 0 0 0 0 0 0 0 0999 V2000 3.5917 -1.1664 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -0.2811 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -0.7842 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 1.2287 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 2.2791 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 3.6543 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.9234 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 2.9107 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 1.5925 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 4.8685 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 4.9512 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 6.2467 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 1.9521 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 0.9944 0.6933 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 2.6365 -0.6857 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -2.2230 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -1.1039 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -0.9026 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -0.4771 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -0.5678 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 -1.8687 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 -0.3264 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 4.9374 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8432 3.1537 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 0.8430 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 4.7709 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 4.9964 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 4.0908 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 5.8484 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 6.5666 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 7.0103 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 6.2430 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 0.5077 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.5043 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 2.0888 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END $$$$ pubchem_cid_129079378 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.0505 0.0991 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 0.0801 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -1.1233 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -1.1412 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 0.0531 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 1.2677 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 1.2809 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8621 0.0658 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 1.2203 0.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8645 1.0556 0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5630 -1.1131 0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 -2.3300 0.1596 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -2.2878 0.0447 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 -0.9042 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 0.5097 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 0.7129 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 2.2149 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 2.2358 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1721 1.9727 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 -1.9250 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -0.9721 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END $$$$ pubchem_cid_6347217 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.1198 1.6333 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 1.3534 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -0.0054 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -1.0416 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -0.7284 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 0.5988 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3606 0.9117 -0.0073 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 -1.7109 -0.0051 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 -0.3289 0.0083 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 2.4213 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 3.6963 0.0446 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5737 2.1202 0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 2.6415 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -2.0796 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 4.0008 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 4.4364 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 1.1465 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 2.8156 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 M CHG 1 11 1 M END $$$$ pubchem_cid_145191884 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 3.0135 0.0016 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 -0.0273 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -1.2484 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -1.2800 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -0.0665 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 1.1522 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 1.1719 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -0.0286 0.0079 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -2.6043 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -3.6911 0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -4.8496 0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 -5.8976 0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 -2.6219 0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -1.0090 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 0.5210 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 0.5163 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 -2.1821 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 2.0789 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 2.1271 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -4.8474 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -5.4837 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 -6.5426 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 -1.7928 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1423 -3.5147 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ pubchem_cid_118252574 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0755 1.0961 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 1.1668 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 0.0144 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -1.2216 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 -1.2985 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 -0.1375 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.2106 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 -0.2779 -0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 0.0430 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 0.9758 0.4911 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 2.1295 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 2.2974 1.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -1.0401 -0.4252 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 2.0170 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 2.1444 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.1541 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -2.2744 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 2.9602 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -1.9595 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 -1.0391 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 9 10 2 3 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ pubchem_cid_16776492 OpenBabel06142619163D 27 27 0 0 0 0 0 0 0 0999 V2000 3.6427 -0.7963 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -0.0142 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.9208 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 0.6435 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 2.0410 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 2.6491 2.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 1.8668 3.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 0.4758 3.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -0.1274 2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 2.4983 5.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 1.8038 6.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 2.5427 7.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 3.7827 5.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -1.2656 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -1.5902 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 -0.1328 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 0.7672 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -1.7675 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -1.3289 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -0.3648 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 2.6687 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 3.7308 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -0.1460 4.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.2120 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 1.9592 7.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 3.9966 4.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 3.9763 6.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ pubchem_cid_131853499 OpenBabel06142619163D 27 27 0 0 0 0 0 0 0 0999 V2000 1.0540 -0.4706 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 -0.4391 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -0.4262 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -0.4116 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 -0.4072 -2.4297 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 -0.4133 -2.2608 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3282 -0.3956 -3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8189 -0.4583 -3.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4984 -1.1257 -2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8897 -1.2426 -2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6027 -0.6850 -3.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.0034 -4.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5379 0.1077 -4.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 -0.3670 -4.6118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -0.4849 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 -1.3699 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 0.4150 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -0.4310 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -0.4322 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 -0.4175 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9477 -1.5731 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -1.7751 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6851 -0.7796 -3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4851 0.4392 -5.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0207 0.6508 -5.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 -0.5804 -4.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0752 -0.9629 -5.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 3 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 3 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END $$$$ pubchem_cid_136830881 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.4265 -0.7100 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 -1.6419 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -1.3060 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 -0.0486 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 0.8725 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 0.5522 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 0.4063 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -0.2252 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 -1.4951 0.5753 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1929 -2.0515 0.4916 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1014 -1.2439 -0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 -2.0203 1.2276 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9305 1.7084 -0.5002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -0.9603 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 -2.6311 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 -2.0375 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 1.8616 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 1.2911 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9292 -1.7494 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 2.4193 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 1.9943 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 3 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 2 9 1 12 -1 M END $$$$ pubchem_cid_142342972 OpenBabel06142619163D 29 30 0 0 0 0 0 0 0 0999 V2000 0.6751 -1.3063 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -1.1952 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 0.1862 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 1.2653 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 1.1593 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -0.0295 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 -0.1286 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -0.2455 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8446 -0.3783 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 -0.3873 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 -0.2517 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -0.1195 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 0.3459 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 -0.6444 -0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5039 1.5401 -0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -1.6026 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -2.1205 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -1.5020 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -1.9257 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 2.2736 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 2.0844 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -0.2441 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 -0.4801 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7391 -0.4994 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -0.2522 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -0.0135 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -1.5316 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0803 2.3842 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 1.4890 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END $$$$ pubchem_cid_133633836 OpenBabel06142619163D 25 25 0 0 0 0 0 0 0 0999 V2000 1.0657 -0.2413 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -0.0689 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 0.9369 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 2.0303 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 3.2072 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5436 4.2358 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 4.0945 -2.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 2.9274 -3.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 1.8976 -2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 -1.1528 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -2.1241 1.1709 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -3.0499 1.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -1.1432 0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 0.4699 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -0.1100 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 -1.2415 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 0.9936 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 3.3325 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 5.1480 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 4.8928 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 2.8168 -4.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 0.9899 -3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 -3.7405 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -0.2390 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 -1.8293 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ pubchem_cid_142053953 OpenBabel06142619163D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.0764 -0.6674 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 0.1396 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 0.6689 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 0.2944 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -0.4693 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 -0.9149 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -2.3627 0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 -2.9818 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 -2.3774 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 -1.2519 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6250 -0.6884 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6367 -1.2945 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3705 -2.4644 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0768 -2.9980 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 -4.3487 0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -1.7208 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -0.2669 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 0.2741 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 1.3099 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 0.6553 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 -0.4662 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 -0.5151 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 -0.7986 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8266 0.2181 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6334 -0.8613 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1686 -2.9561 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8862 -3.8961 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 -4.6795 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 -4.8872 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END $$$$ pubchem_cid_142283324 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 1.2870 -0.1063 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 0.0951 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 1.3850 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -1.0176 -0.4415 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 -1.0925 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 -2.3400 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 -3.3639 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -4.5293 -1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 -4.6882 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -3.6792 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 -2.5023 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 -0.0655 0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 -0.2941 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 0.7136 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.1065 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 1.9876 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 1.3600 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 -3.2548 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -5.3048 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8781 -5.5946 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3108 -3.8008 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3122 -1.7213 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6661 0.4923 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 -1.2561 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ pubchem_cid_163812749 OpenBabel06142619163D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2973 -0.1809 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.2622 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -1.0420 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 0.2666 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 1.3536 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 1.1236 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 0.4864 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -0.3256 -0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 0.7669 -0.1419 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6420 1.6182 -0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -0.3564 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -2.2774 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -1.8999 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 2.3803 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 1.9598 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 0.8072 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 0.8198 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 2.2534 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M CHG 1 9 1 M END $$$$ pubchem_cid_122629953 OpenBabel06142619163D 28 28 0 0 0 0 0 0 0 0999 V2000 1.2553 -1.3108 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -0.7680 -0.7065 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 0.3955 -1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 1.5123 -1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 1.7006 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 0.2987 -1.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 0.8049 -2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 1.5783 -3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 2.6762 -4.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8014 3.4894 -5.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 3.2235 -5.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 2.1020 -5.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 1.2570 -4.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4765 0.5858 -2.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -2.3535 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -1.2952 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -0.7718 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -1.4644 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 2.7424 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 1.5057 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 1.0871 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2900 2.9478 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 4.3518 -5.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 3.8942 -6.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 1.8982 -5.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 0.3879 -3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7478 0.3447 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 1.2389 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 3 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ pubchem_cid_10125071 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.1842 -0.3094 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 -0.0775 -0.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 1.0898 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 2.4145 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 2.7016 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 3.9365 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 4.9176 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 4.6609 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 3.4112 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 1.1269 -0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -0.0286 -0.8323 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 -1.3609 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 0.2875 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.1504 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 1.9803 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 4.1337 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 5.8817 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 5.4309 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 3.2289 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0306 2.0177 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -0.7605 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 -0.3993 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ pubchem_cid_101009507 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 1.1139 0.1322 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.1375 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 1.3715 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 2.4084 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 1.2402 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 2.4768 0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 2.3814 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 1.1440 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 0.1416 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -0.9859 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 -1.0984 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2581 -0.0942 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4734 1.0224 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 3.5367 0.7734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -0.8947 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 0.7578 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 0.4664 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 0.2238 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 -1.7642 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3657 -1.9737 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2557 -0.1815 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8711 1.7898 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 4.3688 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0014 3.6301 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ pubchem_cid_153744813 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.2329 -0.2930 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -1.3457 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -1.0882 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 0.2329 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 1.2835 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 1.0219 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 0.5728 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 1.6174 0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 -0.2653 -0.8536 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 -0.1032 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8758 0.8058 -0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6974 -1.1128 -1.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 -1.0300 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0066 -0.9898 -2.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 -0.4960 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -2.3704 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -1.9307 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 2.3202 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 1.8460 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 2.1442 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -1.0602 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 2 0 0 0 0 M END $$$$ pubchem_cid_22227285 OpenBabel06142619163D 28 29 0 0 0 0 0 0 0 0999 V2000 1.4876 -0.0778 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -0.2317 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -0.0986 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 0.1874 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 0.3362 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 0.2043 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 0.3588 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 -0.6085 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 -2.0162 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -2.5131 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -3.8332 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -4.6640 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -4.1835 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -2.8654 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 -0.3673 -0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -0.1783 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 -0.4535 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -0.2199 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 0.5554 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 0.3231 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 1.3841 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -1.8693 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 -4.2100 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -5.6857 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 -4.8306 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 -2.4936 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 0.5896 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6065 -1.0556 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END $$$$ pubchem_cid_70291782 OpenBabel06142619163D 27 28 0 0 0 0 0 0 0 0999 V2000 0.9554 -0.1324 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 0.1049 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 0.5620 -1.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 0.2821 -2.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 1.3039 -2.9629 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 2.3326 -2.7938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 1.9252 -1.9167 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 2.0831 -2.5909 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -1.0594 -2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -2.2078 -2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 -3.4707 -2.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5991 -3.5886 -2.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 -2.4456 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 -1.1797 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 -0.6433 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 -0.7490 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 0.8126 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 -0.8337 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 0.8348 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 3.1667 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 3.0526 -2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 1.8701 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -2.1223 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 -4.3622 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 -4.5733 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4783 -2.5396 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 -0.2910 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M END $$$$ pubchem_cid_140325495 OpenBabel06142619163D 30 30 0 0 0 0 0 0 0 0999 V2000 1.6120 0.0649 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 -0.0046 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 0.2686 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -1.3739 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 -1.6724 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5330 -0.6217 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9999 -0.1692 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 0.8057 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5320 1.3333 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0732 0.8845 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.0901 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 -3.1306 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1570 -3.5151 -0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -4.1654 -0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 1.0545 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -0.6743 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 -0.1241 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 0.7893 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -0.6046 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 1.1020 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 0.5357 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 -2.1854 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 -0.5831 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3605 1.1472 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3099 2.0902 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 1.2920 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -0.4405 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7837 -2.7066 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 -4.0096 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -5.0178 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 3 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END $$$$ pubchem_cid_141899703 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6277 -1.3246 -0.0832 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -0.0702 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 1.1602 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 1.2308 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 0.0719 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -1.1963 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 0.1788 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -0.1461 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -1.2829 -0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 1.0265 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 2.1022 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.2074 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 -2.0916 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 1.2375 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -0.3312 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 -0.3055 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 -2.1937 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 1.9753 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 0.9396 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ pubchem_cid_123220659 OpenBabel06142619163D 23 23 0 0 0 0 0 0 0 0999 V2000 2.9037 0.5922 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 -0.0659 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -1.4779 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -1.7155 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 -3.0209 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 -4.1097 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 -3.8824 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -2.5754 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 -5.4953 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 -6.5245 0.6793 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -5.7405 0.4723 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 0.7404 0.9218 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -0.0281 0.0222 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 0.7277 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 1.5841 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.0112 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 -0.8821 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -3.1802 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 -4.7097 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -2.4178 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -6.2561 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 -5.1991 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 -6.7369 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END $$$$ pubchem_cid_101943179 OpenBabel06142619163D 17 18 0 0 0 0 0 0 0 0999 V2000 0.2433 1.2115 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 1.1917 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 -0.0244 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 -1.2228 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -1.2070 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 0.0106 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 0.0255 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 0.0348 -0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 -0.0076 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 1.1327 0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 1.0175 0.3252 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 -0.9968 0.4403 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 -1.2017 0.2423 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2721 2.1688 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 2.1287 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -2.1769 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 -2.1517 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END $$$$ pubchem_cid_103464974 OpenBabel06142619163D 35 35 0 0 0 0 0 0 0 0999 V2000 0.8870 -2.9275 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -2.6760 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 -1.2388 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -0.2072 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -0.8742 2.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -1.1032 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 -2.0190 1.8856 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 -2.1134 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 -1.2663 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 0.1102 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 0.8490 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2749 0.2346 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4955 -1.1146 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5197 -1.8666 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7072 -3.1151 2.8408 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -3.9684 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -2.2941 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 -2.7571 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 -2.9170 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -3.3955 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -0.1682 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -0.4427 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 0.8031 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 -0.8304 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 0.1112 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -1.6016 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -0.0678 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 -1.2883 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3116 0.6400 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9330 1.9029 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0152 0.8118 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4228 -1.5853 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6948 -2.9252 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9437 -3.4899 3.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5523 -2.9454 3.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END $$$$ pubchem_cid_112498924 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 2.7236 -0.9694 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -1.9096 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3385 -1.5214 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -0.1381 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 0.8049 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 0.3804 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 1.2839 0.0796 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 0.6067 -0.0569 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 -2.5937 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 -3.7943 0.3797 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -4.1755 1.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 -2.3641 -0.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -1.2856 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -2.9605 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 1.8732 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 -5.0905 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -3.5365 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -1.7832 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 -3.2150 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ pubchem_cid_121218951 OpenBabel06142619173D 30 30 0 0 0 0 0 0 0 0999 V2000 2.6622 0.1041 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 -0.0089 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 1.1318 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 1.0343 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 -0.2559 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 -1.3962 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -1.2734 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 2.3142 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 2.4644 -0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 1.3778 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5623 1.8945 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8404 2.6395 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2289 2.9436 1.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 3.5237 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 1.1479 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -0.3761 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 -0.3839 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.0991 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 -0.4583 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 -2.3797 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -2.1679 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 0.7767 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 0.7650 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2453 1.0376 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7942 2.5329 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2756 3.5746 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5806 2.0259 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4463 3.4948 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 3.6276 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 4.2845 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 3 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END $$$$ pubchem_cid_102256381 OpenBabel06142619163D 15 16 0 0 0 0 0 0 0 0999 V2000 1.4479 -0.1052 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -1.3345 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -1.3785 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -0.1854 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 1.0476 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 1.0851 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -0.1807 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 -1.0815 0.5847 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 -0.6827 -0.6715 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 0.3435 -0.7694 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -0.0754 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -2.2591 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -2.3375 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.9801 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 2.0395 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END $$$$ pubchem_cid_135122657 OpenBabel06142619163D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6898 1.1974 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 -0.0169 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -1.2263 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -1.2103 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.0094 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 1.2110 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 2.5038 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 2.5799 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 3.7014 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 -0.0516 0.0014 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -2.3741 0.0017 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 -0.0116 -0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 2.1179 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -2.1749 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 1.6504 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 3.8477 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 4.5212 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ pubchem_cid_11309617 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 0.1816 -1.7866 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -1.0512 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 0.3509 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 1.0308 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 0.2696 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -1.1233 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 0.8625 -0.0236 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 2.5300 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 3.1902 -0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 3.3235 0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 1.0189 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -2.8720 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -1.5870 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 -1.6761 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 2.5529 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 3.0364 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 4.2866 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 0.4467 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 1.8933 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ pubchem_cid_4670916 OpenBabel06142619163D 18 19 0 0 0 0 0 0 0 0999 V2000 1.3982 -0.2027 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -1.2726 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -1.0386 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 0.2683 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 1.3399 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 1.1026 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 0.5116 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7998 -0.4618 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 0.1895 -0.2759 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7407 1.4769 -0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 1.7183 -0.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -0.3869 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -2.2908 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -1.8713 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 2.3553 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 1.9382 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 0.1341 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 -0.2252 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 M CHG 1 9 1 M END $$$$ pubchem_cid_10082914 OpenBabel06142619163D 32 33 0 0 0 0 0 0 0 0999 V2000 1.4059 -0.1385 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -1.2399 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -1.0885 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 0.2284 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4921 1.3371 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 1.1513 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 2.6971 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 3.7689 -0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 2.8677 0.9291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -2.2642 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 -3.4981 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -4.6314 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -4.5431 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 -3.3254 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 -2.2068 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -5.9290 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -6.8452 -1.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -6.2105 -1.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 -0.2949 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 -2.2309 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 0.4082 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 1.9930 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 3.5462 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 2.2770 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 3.8519 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 -3.5869 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 -5.4124 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 -3.2470 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 -1.2879 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 -6.5388 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -5.9094 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 -7.1919 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END $$$$ pubchem_cid_11389991 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 1.4578 -0.0448 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -1.1825 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 -1.0893 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 0.1464 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 1.2860 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 1.1884 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 0.2398 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 1.2174 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 2.2382 0.4551 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 0.9320 2.7370 Se 0 0 0 0 0 1 0 0 0 0 0 0 2.5347 -0.1200 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -2.1391 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -1.9829 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 2.2472 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 2.0690 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 -0.7517 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 0.5499 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 2.4312 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ pubchem_cid_118916836 OpenBabel06142619163D 27 28 0 0 0 0 0 0 0 0999 V2000 1.5309 -0.1697 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -1.1920 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -1.0324 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2919 0.1835 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 1.1883 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 1.0095 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 0.4111 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6635 0.0479 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 0.2761 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 0.9692 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 1.3754 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 1.0693 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1411 -0.1584 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 -0.2851 3.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3967 -0.4463 1.3654 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -0.7334 2.8194 I 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 -0.2956 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.1193 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -1.8845 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 2.1403 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 1.7992 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 1.2221 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 1.9262 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 1.3720 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 -0.0551 3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4555 -0.9259 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9407 -0.8951 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ pubchem_cid_170560425 OpenBabel06142619173D 42 42 0 0 0 0 0 0 0 0999 V2000 -5.0136 4.5362 -4.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 4.0865 -4.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 3.0243 -3.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 2.4078 -3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 2.8700 -3.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9775 3.9286 -3.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 1.2954 -2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 1.2029 -1.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 0.2239 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 -0.4473 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9574 -1.6268 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0156 -1.4725 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9332 -0.2686 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8150 -0.2282 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7617 -1.3952 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7950 -1.6169 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7171 -2.7744 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4187 -3.3711 -1.5424 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.6784 -3.7449 0.5813 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.0117 -2.3762 -0.4463 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.1830 -1.8820 1.1829 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.5075 -0.4742 0.2020 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.4075 -1.1567 -2.2675 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0415 -2.5286 -1.2934 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.5529 0.9272 -0.7906 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0086 -0.0680 -1.9219 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7387 -0.1753 1.5191 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1968 0.8842 0.4488 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7834 -2.6041 0.6348 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4049 -1.4146 1.7980 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5889 -1.9009 -1.7089 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 -2.7569 -0.2679 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 -0.1265 0.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2904 5.3604 -5.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 4.5623 -5.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 2.6846 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3910 2.4353 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0052 4.2865 -3.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 1.9998 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5662 -0.0256 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 0.4917 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 -0.9550 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 33 41 1 0 0 0 0 33 42 1 0 0 0 0 M END $$$$ pubchem_cid_106098545 OpenBabel06142619163D 33 33 0 0 0 0 0 0 0 0999 V2000 0.9759 0.2159 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -0.0493 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 1.0386 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -1.4377 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 -2.6650 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -3.7534 0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -2.5549 -1.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.1181 -1.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 0.1591 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 -0.1364 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6381 -1.2337 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6549 -1.4048 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7521 -0.5539 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8444 0.4359 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 0.6591 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 0.5547 -2.8625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 0.1607 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -0.5166 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 1.2092 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 0.9454 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 2.0389 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.9877 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 -1.4920 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -1.5737 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -1.6327 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 -3.3486 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -1.9933 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 -2.2005 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5497 -0.6837 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7381 1.0494 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8448 1.4603 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 0.6320 -3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 0.2800 -3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END $$$$ pubchem_cid_173237868 OpenBabel06142619163D 33 34 0 0 0 0 0 0 0 0999 V2000 2.2840 -0.0016 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 0.0406 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 1.2634 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 1.3534 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 0.2210 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -0.9994 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 -1.1086 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -2.4532 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -2.6904 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -1.6968 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 -1.8560 3.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -3.0219 3.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -4.0342 2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -3.8814 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -5.0282 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -5.7661 0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 -5.3940 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 0.9816 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -0.6945 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -0.3083 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 2.1633 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 2.3091 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 0.2878 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -1.8708 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 -2.5957 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 -3.2176 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3389 -0.7620 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 -1.0610 4.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 -3.1462 4.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 -4.9526 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -5.4309 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -5.3607 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -6.2950 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END $$$$ pubchem_cid_141041419 OpenBabel06142619163D 28 28 0 0 0 0 0 0 0 0999 V2000 1.4809 -0.3041 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -1.2306 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -0.9913 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 0.1810 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 1.1049 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 0.8645 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 0.4904 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 1.3079 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 2.5668 1.2057 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 1.5898 0.9221 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 0.5385 2.2135 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 1.1809 -1.5856 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 -0.6797 -0.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 -0.4996 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 -2.1534 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 -1.7576 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 2.0239 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 1.5823 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 3.3840 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 2.6999 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 1.1478 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2275 2.1154 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 0.2867 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9213 0.0130 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 2.1649 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 1.1099 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 -1.3917 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 -1.0874 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END $$$$ pubchem_cid_124131564 OpenBabel06142619163D 29 29 0 0 0 0 0 0 0 0999 V2000 2.6967 -1.4034 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 0.0368 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 0.2271 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 0.1421 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 1.1154 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 0.8047 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 1.8096 3.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 3.1576 2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 3.4755 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 2.4801 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 4.7505 1.3944 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 4.2154 3.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 3.9626 4.9864 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 5.5383 3.5879 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 1.4232 4.2999 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 -2.1428 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -1.6272 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -1.5670 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -0.5439 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 0.1627 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 1.1971 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -0.6201 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1151 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 -0.0008 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7383 -0.2186 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 2.8007 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9075 2.9520 5.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 5.8075 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 6.1173 4.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 26 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ pubchem_cid_112498824 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 0.1498 -1.9458 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 -1.3370 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 0.0595 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.8774 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 0.2403 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -1.1522 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 0.9563 0.1564 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 2.3718 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 3.2012 0.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 2.7369 1.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 3.0209 -0.7065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 0.5633 -0.2885 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 -3.0295 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -1.9389 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -1.6025 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7275 3.5116 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 2.0758 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 2.6107 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 4.0093 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ pubchem_cid_148215053 OpenBabel06142619163D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6189 1.2449 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 0.0829 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 -1.1670 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 -1.2406 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 -0.0877 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 1.1695 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 2.4585 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 2.7764 -0.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 1.6647 -1.8316 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 3.4927 0.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -0.2257 0.2431 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 -2.4470 0.1197 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 0.2067 -0.0813 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 2.2133 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -2.0791 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 3.2572 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 4.2765 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ pubchem_cid_123821870 OpenBabel06142619163D 27 27 0 0 0 0 0 0 0 0999 V2000 2.5384 0.2174 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 0.1966 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 1.4459 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 1.5660 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 0.4513 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -0.7933 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -0.9651 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 -2.3755 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 -3.4912 -0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -3.7252 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -2.9446 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -5.1131 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 -2.6290 0.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 1.2422 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 -0.3151 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -0.2021 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 2.3432 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 2.5329 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 0.5411 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -1.6487 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -1.9831 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -3.2495 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -5.8364 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -5.4621 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 -5.1398 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 -2.1642 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 -3.6323 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ pubchem_cid_135197546 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.3709 -0.1575 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -1.2709 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -1.1134 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 0.1834 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 1.3014 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 1.1272 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 2.6737 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 2.8052 0.7624 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 4.0763 0.7983 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 3.7468 -0.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -2.3056 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -2.7570 -1.7810 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -0.2929 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -2.2667 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 0.3257 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 1.9831 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 4.0938 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 4.3077 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 3.6130 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 4.5859 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -2.1116 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -3.1851 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ pubchem_cid_145581537 OpenBabel06142619163D 27 27 0 0 0 0 0 0 0 0999 V2000 2.2915 1.7457 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 0.6148 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 1.1218 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 0.9314 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3820 0.2577 -0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 0.5541 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2710 1.6911 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 2.9531 -1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2861 3.9782 -2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5233 3.7641 -2.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1504 2.5257 -2.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5251 1.4910 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4939 -0.2962 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 1.3354 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 2.3873 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 2.3684 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 -0.0188 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -0.0195 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 1.6584 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 1.2892 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 3.1585 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 4.9465 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0009 4.5646 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 2.3619 -3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0187 0.5242 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9706 -0.8756 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3057 0.1346 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ pubchem_cid_174356164 OpenBabel06142619163D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.7139 1.4631 5.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 2.3326 4.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 2.6047 4.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 2.0297 5.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 1.1581 6.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 0.8709 6.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 2.2354 5.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 3.2886 5.6478 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 4.5124 5.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 5.1577 5.7248 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 5.0172 4.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 6.0868 3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 5.9745 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 4.7617 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 3.4400 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 4.1682 2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 1.1720 6.3466 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 1.2534 5.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 2.8015 3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 3.2546 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 0.6813 7.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 0.1858 7.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 4.5711 6.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 6.8340 3.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 6.8626 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 4.7383 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 0.4290 6.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 1.4144 6.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 3 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 3 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ pubchem_cid_174674763 OpenBabel06142619163D 40 40 0 0 0 0 0 0 0 0999 V2000 1.0327 -0.1549 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 0.1091 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.5480 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 1.3800 1.1162 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 0.7147 2.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -0.5675 3.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -0.5496 3.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -1.7073 3.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 -2.9278 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.9868 2.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.8148 2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 -4.1521 3.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 -5.3323 3.6352 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1019 -4.0663 3.3038 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 1.3619 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 1.5800 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 2.4361 2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -0.8288 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 0.7690 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.6320 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -0.8293 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 1.5656 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 -0.1212 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 0.5041 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 0.5487 2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 1.4538 3.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 0.3844 4.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4207 -1.6441 4.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -3.9263 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -1.8940 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 -5.2928 3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4311 -3.3947 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5073 -4.9843 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 0.3841 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 2.4313 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 0.6826 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7135 1.7545 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 3.4448 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 2.3762 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 2.3275 3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END $$$$ pubchem_cid_113751653 OpenBabel06142619163D 41 41 0 0 0 0 0 0 0 0999 V2000 0.9784 -0.0693 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 -0.0598 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -1.5079 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 0.5978 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 1.9908 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 2.9324 -0.3012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 4.1688 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 4.8480 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 4.2118 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 4.8509 -2.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 6.1750 -2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 6.8510 -2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 6.1918 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 4.9327 0.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6864 0.6809 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 -0.6827 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 1.4211 -2.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 -0.6519 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -0.5078 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 0.9367 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 0.5337 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -2.0904 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -2.0208 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 -1.5466 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 -0.0339 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 1.8257 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 2.3832 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 3.2181 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 4.3194 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 6.6734 -3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 7.8937 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 6.7294 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 4.3645 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 5.6711 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 1.2430 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 -1.4024 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5068 -1.0911 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 -0.6046 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 0.9683 -3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 1.3842 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 2.4811 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END $$$$ pubchem_cid_123962905 OpenBabel06142619163D 30 30 0 0 0 0 0 0 0 0999 V2000 0.8443 -0.0726 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 0.0580 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 0.5083 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -1.3573 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 1.1026 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 2.4334 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 3.3964 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 3.0595 -2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 1.7510 -2.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 0.7801 -2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 1.4437 -4.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 0.3277 -4.6308 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 -0.7465 -4.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 2.4435 -4.3405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 -0.8313 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 -0.3693 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 0.8641 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -0.2125 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 1.4787 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 0.6000 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -2.0605 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 -1.3606 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -1.7589 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 2.7384 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 4.4143 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 3.8358 -3.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 -0.2408 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 -1.4313 -4.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5626 2.9934 -3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 2.0295 -4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 3 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END $$$$ pubchem_cid_10991038 OpenBabel06142619163D 41 41 0 0 0 0 0 0 0 0999 V2000 1.0306 0.0004 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 -0.1759 0.0029 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 1.6195 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -1.1872 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -0.9006 -1.4919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -1.3512 -2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -1.2042 -2.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -2.0609 -3.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 -2.2224 -4.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -2.7828 -5.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 -3.2249 -6.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -3.1123 -5.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -2.5419 -4.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -0.9764 -1.6460 Si 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 -2.7829 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 0.2030 -3.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 -0.3823 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 0.3475 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.9531 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 0.7548 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 2.1480 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 2.1306 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 1.7235 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -0.8302 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -1.1035 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -2.2420 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 -0.7203 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9844 -1.9350 -4.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2027 -2.8621 -6.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -3.6470 -7.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -3.4543 -6.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 -2.4745 -4.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 -3.3420 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 -3.3249 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 -2.8375 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 -0.0274 -4.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 0.2510 -3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3081 1.2105 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 -0.9406 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 0.6892 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -0.5652 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END $$$$ pubchem_cid_172964292 OpenBabel06142619163D 23 23 0 0 0 0 0 0 0 0999 V2000 1.2331 -0.2939 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -0.0430 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 1.0003 0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 1.3359 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 2.4386 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 3.5727 0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 3.7284 0.6729 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 2.3472 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0699 1.1787 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4682 1.1702 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1991 2.3198 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5398 3.4760 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1469 3.4876 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -1.1347 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 0.3372 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 -0.6871 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 4.3973 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 2.8448 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 0.2734 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9882 0.2692 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2833 2.3171 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1053 4.3746 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6474 4.4077 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ pubchem_cid_22956464 OpenBabel06142619163D 38 39 0 0 0 0 0 0 0 0999 V2000 1.1479 -0.2095 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 -1.2620 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -1.1153 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 0.1147 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 1.1630 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 1.0148 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 2.1735 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 2.0997 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 3.2628 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 4.5037 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 5.5741 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 5.4374 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1039 4.1851 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 3.1131 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 6.5754 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0777 6.3610 -1.2531 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3151 7.8042 -1.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -2.2094 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -2.3795 1.2877 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1211 -3.0157 -0.8311 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 -0.3596 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 -2.1991 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 0.3014 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 2.1050 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 3.1400 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 1.1323 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 4.6540 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 6.5087 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9821 4.0158 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 2.1566 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4582 5.4244 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7426 7.1115 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 7.9823 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 8.6093 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 -1.7853 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -3.1079 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -2.8711 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -3.7812 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M CHG 2 16 1 19 1 M END $$$$ pubchem_cid_114330907 OpenBabel06142619163D 25 25 0 0 0 0 0 0 0 0999 V2000 0.2430 -2.5449 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -1.2274 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 -1.2361 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -0.0414 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 1.1757 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 1.2211 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.0080 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 0.0430 -0.0105 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 2.5618 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 -0.0567 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 0.9767 -0.6043 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 0.9390 -0.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 -1.1349 0.4613 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -3.3887 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -2.6276 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -2.6531 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -2.1892 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 2.1053 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 3.3821 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 2.6879 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 2.6678 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 1.8693 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0312 0.6938 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 -1.7012 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 -1.0393 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ pubchem_cid_124415278 OpenBabel06142619163D 25 25 0 0 0 0 0 0 0 0999 V2000 1.2707 0.6404 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 0.0010 -0.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -1.4178 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 0.7164 0.7149 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 0.7128 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -0.0472 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 -0.7671 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 -1.5907 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 -1.6406 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.8520 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 -0.0777 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 1.5436 1.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.1105 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 1.6671 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 0.6856 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -1.6544 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -1.7300 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -2.0419 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -0.7233 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 -2.2066 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1883 -2.2895 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8927 -0.8618 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 0.4873 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 2.1006 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 2.1318 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END $$$$ pubchem_cid_118355405 OpenBabel06142619163D 25 26 0 0 0 0 0 0 0 0999 V2000 0.6158 -1.3182 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -1.3012 1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -0.4947 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 -0.9249 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -1.1751 -2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -1.6183 -3.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -1.8237 -3.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 -1.5620 -2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 -1.0984 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7049 -0.7679 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 -1.4432 0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 -0.9523 1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 0.2682 0.8522 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -2.2429 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 -0.7866 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -0.7598 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 -2.1970 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 0.5817 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -1.0299 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -1.8082 -4.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 -2.1773 -4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 -1.7067 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3081 -1.5472 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 1.0729 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 0.5049 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ pubchem_cid_165686442 OpenBabel06142619163D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.4562 0.5544 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 0.8647 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -0.4986 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 -0.8876 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -0.8322 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -1.1848 -3.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -1.6308 -3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 -1.7418 -2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -1.3530 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 -2.3121 -2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 -1.2710 -2.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8122 -1.1907 -1.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 -0.4022 -3.5092 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 1.0438 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 0.4109 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.9407 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 1.5626 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -1.3129 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 -0.5133 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -1.1249 -4.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -1.9119 -4.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -1.4269 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 -2.9540 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 -2.9648 -3.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6397 -1.9032 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -0.0401 -3.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 0.3298 -3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ pubchem_cid_101117273 OpenBabel06142619163D 68 68 0 0 0 0 0 0 0 0999 V2000 0.9686 -0.0123 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -0.0105 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 0.9461 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 0.9492 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 1.9070 -2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 1.9105 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0690 2.8666 -3.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5867 2.8687 -3.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 3.8229 -4.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6160 3.8255 -4.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1254 4.7803 -5.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6416 4.7835 -5.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1455 5.7407 -6.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6605 5.7488 -6.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1607 6.7113 -7.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6786 6.7029 -7.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2200 7.6594 -8.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 7.6680 -8.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4032 6.7564 -9.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8093 6.7891 -9.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5240 7.7556 -8.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8385 8.6784 -7.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4389 8.5905 -7.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0265 7.7585 -8.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7459 8.8311 -8.6723 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7200 6.6064 -9.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -0.6997 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 -0.3282 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 0.9886 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -1.0239 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 0.2870 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 1.9604 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 0.6508 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 -0.0620 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 1.2488 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6654 2.9192 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 1.6086 -3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9328 0.8991 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 2.2094 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 3.8790 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6939 2.5656 -4.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9612 1.8563 -3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9637 3.1688 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7239 4.8353 -4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7244 3.5214 -5.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9921 2.8137 -4.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9917 4.1274 -3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7496 5.7920 -5.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7495 4.4787 -6.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0191 3.7726 -5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0181 5.0860 -4.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7689 6.7516 -6.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7694 5.4382 -7.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0357 4.7383 -6.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0416 6.0477 -5.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7806 7.7207 -7.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7868 6.4006 -8.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0275 5.6813 -7.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0499 6.9906 -6.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8520 8.6756 -8.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8440 7.3998 -9.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8663 6.0210 -10.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3079 6.0868 -10.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3454 9.4656 -7.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9392 9.2633 -7.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1772 9.6709 -8.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3003 5.6928 -8.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7222 6.6779 -8.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 18 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 62 1 0 0 0 0 20 21 2 0 0 0 0 20 63 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 M END $$$$ pubchem_cid_101540755 OpenBabel06142619163D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.2028 -0.6445 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 0.1262 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 0.7941 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 0.5343 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -0.2956 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 -0.8796 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -2.3960 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 -3.0022 0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 -4.2869 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 -5.3333 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 -5.1416 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 -6.1031 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -7.3118 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -7.5590 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0899 -6.5698 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 -4.7238 0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -1.7160 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 -0.3218 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 0.1249 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 1.4224 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.9371 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 -0.6308 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -0.4401 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 -2.5308 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 -2.8488 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -4.2567 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -5.9045 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -8.0644 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 -8.5162 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -6.7720 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9500 -3.9609 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5214 -5.5469 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ pubchem_cid_102504336 OpenBabel06142619163D 15 15 0 0 0 0 0 0 0 0999 V2000 1.5013 -0.1297 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -1.3103 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -1.2617 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -0.0250 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 1.1579 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 1.1032 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 0.0390 -0.0067 C 0 5 0 0 0 0 0 0 0 0 0 0 -3.9675 0.1202 0.0122 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5892 -0.1700 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -2.2691 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 -2.1989 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 2.1339 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 2.0214 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 -0.6621 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 0.9674 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M CHG 2 7 -1 8 1 M END $$$$ pubchem_cid_130018082 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.4989 -0.1715 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 -1.3167 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -1.2180 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 0.0566 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 1.2096 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 1.0951 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 2.2956 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 3.4516 0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 2.2128 -0.7887 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 -2.6588 -0.2665 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -2.7067 0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 -2.9508 -1.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -3.9197 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -0.2749 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 -2.2972 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 0.1500 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 2.1832 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 3.4184 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 1.6300 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 3.1396 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 -2.5517 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 -4.7279 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ pubchem_cid_133627960 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 1.3785 -0.4824 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 -1.4637 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 -1.1058 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 0.2405 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 1.2225 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 0.8575 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 0.5697 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 1.4752 0.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 2.3583 1.7776 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 3.6824 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 2.3429 3.0570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 3.3953 3.2642 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 -0.1646 -1.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -0.7594 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -2.5070 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 -1.8917 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 2.2834 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 1.6236 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 -0.4598 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 0.2581 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ pubchem_cid_141972914 OpenBabel06142619163D 38 38 0 0 0 0 0 0 0 0999 V2000 0.6539 -0.2231 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -0.0673 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 -0.4188 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 -0.3843 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 0.9787 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 2.1555 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 3.4519 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 -0.8869 2.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 -1.2649 3.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -1.7993 4.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8539 -1.9565 5.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 -1.5620 4.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -1.0431 2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3270 -2.5454 6.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4395 -3.1979 6.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5746 -2.4241 7.5689 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 0.0457 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 0.4227 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 -1.2564 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 0.9644 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 -0.7269 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 -1.4382 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 0.2451 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -1.1201 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 1.2178 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 0.8919 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 1.9600 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 2.2940 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 3.3469 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 4.2653 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 3.7352 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 -1.1812 3.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -2.1173 5.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8136 -1.6430 4.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9680 -0.7704 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9103 -3.2925 5.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -1.5363 7.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1003 -2.7139 8.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END $$$$ pubchem_cid_115629377 OpenBabel06142619163D 35 35 0 0 1 0 0 0 0 0999 V2000 1.1737 0.2054 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 -0.1243 0.3051 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5475 -1.0553 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 -2.3929 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -1.3775 2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -0.3219 2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -0.7139 -0.8442 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.7380 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -0.1972 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -0.8092 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1711 -0.3514 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2293 0.7011 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0540 1.3089 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 0.8734 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -1.4070 -2.4949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 0.7512 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 -0.7019 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 0.8255 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 0.8337 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 -2.8929 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -2.2575 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 -3.0805 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 -1.9443 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 -1.9903 3.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -0.4660 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -0.2664 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 0.7031 2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 -0.8297 3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9157 -1.6631 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0817 -0.8258 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1973 1.0553 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1085 2.1208 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 1.3917 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 -1.5045 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2799 -1.1742 -3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END $$$$ pubchem_cid_142608337 OpenBabel06142619163D 30 30 0 0 0 0 0 0 0 0999 V2000 1.4454 -1.9316 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -1.0614 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 -0.8832 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -0.0375 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 0.7737 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 2.0973 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1213 -0.0435 -2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 0.7781 -3.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 0.7850 -4.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5961 -0.0259 -4.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -0.8643 -3.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 -0.8700 -2.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3889 0.0075 -6.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6560 -0.2352 -6.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6957 0.3234 -7.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 0.3572 -8.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 -2.0237 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -2.5680 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 -0.4494 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -1.4952 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 0.2441 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 2.6781 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 2.6349 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8614 1.4246 -3.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 1.4374 -5.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8251 -1.5351 -3.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -1.5254 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0346 -0.4058 -5.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7962 0.6046 -9.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4190 0.1546 -8.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ pubchem_cid_144199088 OpenBabel06142619163D 32 33 0 0 0 0 0 0 0 0999 V2000 0.5826 -1.2783 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -0.8160 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 0.5369 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 1.1339 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 0.4420 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -0.6693 1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 2.5340 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 2.5587 -0.4132 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 3.6512 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 5.0427 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 5.3018 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 6.6009 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 7.6709 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 7.4384 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 6.1319 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 3.4956 -0.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 -1.0270 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 -2.3712 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -1.5404 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 -0.8038 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 1.0323 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 0.8606 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -1.1512 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 2.8656 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 3.1852 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 4.5142 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 6.7739 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 8.6835 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 8.2760 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 5.9712 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9728 2.5163 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2245 4.0925 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ pubchem_cid_144726038 OpenBabel06142619163D 33 34 0 0 1 0 0 0 0 0999 V2000 1.4215 0.4403 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 -0.4233 0.3443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -0.7950 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -1.3169 -1.8618 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -1.7155 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -1.9285 -0.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -2.0655 -3.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -1.9462 -4.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 -2.4991 -5.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -3.1589 -5.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 -3.2299 -4.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -2.6777 -3.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -0.7037 -0.9749 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9028 0.1050 -2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.7198 -3.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 -2.0447 -3.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 -2.7278 -2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -2.1277 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 0.7704 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 0.8542 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.7853 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 -1.4729 -4.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -2.4471 -6.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -3.6332 -6.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -3.7487 -4.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -2.7751 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 -0.1922 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 0.6687 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 0.8455 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 -0.2176 -4.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7367 -2.6156 -4.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -3.7634 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 -2.6818 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END $$$$ pubchem_cid_117614496 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 2.5413 0.0953 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -0.0269 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 1.1696 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 1.1548 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -0.0562 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 -1.2540 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -1.2589 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -2.5983 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -2.8606 0.6109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -3.5843 -0.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -4.6883 -0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 1.1326 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -0.5030 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -0.1987 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 2.1335 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 2.0913 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 -0.0711 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -2.1902 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -2.0670 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.4416 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ pubchem_cid_143563094 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 1.2408 0.0544 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 -0.4901 1.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 -1.4165 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -2.3778 -0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4634 -1.3292 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 -0.2852 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 -0.2648 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2621 -1.2885 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5879 -2.3238 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 -2.3415 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1517 -1.2807 0.2536 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 0.8031 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.1916 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -2.3088 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 0.5066 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 0.5419 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 -3.1277 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 -3.1616 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ pubchem_cid_143465810 OpenBabel06142619173D 34 34 0 0 0 0 0 0 0 0999 V2000 2.8314 -2.9945 -2.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -1.7410 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 -1.9839 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -1.4428 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -0.5127 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 0.7082 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 1.4645 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8423 -0.9229 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1032 -2.2101 0.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2517 -2.7074 0.6837 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8222 0.1771 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 1.2496 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3428 2.2926 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6395 2.2471 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0248 1.1803 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1112 0.1696 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -2.7641 -3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 -3.7922 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8474 -3.3795 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -1.3856 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -0.9607 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -2.7198 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -1.8224 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 1.3014 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 1.1148 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 1.4291 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.5165 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5670 -3.5111 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0202 -2.0647 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 1.2994 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0294 3.1412 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3390 3.0447 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 1.1423 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4166 -0.6221 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ pubchem_cid_2306902 OpenBabel06142619163D 26 26 0 0 0 0 0 0 0 0999 V2000 3.2966 1.6711 -1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 0.3881 -2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 -0.9613 -1.0528 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 -0.4917 0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -2.1388 -1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -1.0956 -1.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 -1.8908 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -2.8406 -3.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 -2.5237 -3.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 -3.4635 -4.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 -4.7129 -4.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 -5.0049 -4.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 -4.0772 -3.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 -1.8430 -1.9702 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 2.4512 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 1.5415 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 2.0208 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 0.1242 -3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 0.5195 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -1.5571 -3.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -3.2208 -5.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 -5.4540 -5.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -5.9721 -4.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2406 -4.3449 -2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 -1.0941 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2360 -2.0827 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ pubchem_cid_141838453 OpenBabel06142619163D 39 40 0 0 0 0 0 0 0 0999 V2000 5.7165 -0.7499 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 -1.9881 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 -1.7485 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 -1.2284 2.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -0.9002 3.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -1.1065 3.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -1.6413 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -1.9591 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 -0.2629 4.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 1.2644 4.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 1.9613 6.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4633 2.1940 6.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7392 2.9005 7.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6933 3.3796 8.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 3.1210 8.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.4126 6.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 4.1648 9.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 5.0836 10.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 3.9393 10.3083 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5616 -0.9135 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 0.1192 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 -0.5014 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -2.2553 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -2.8448 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5997 -1.0559 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 -0.8391 3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 -1.7908 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 -2.3516 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 -0.6525 5.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -0.5684 5.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.6433 4.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 1.5613 3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2905 1.8500 5.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7732 3.1045 7.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 3.4542 8.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 2.2342 6.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 5.2267 9.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4554 2.9737 10.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 4.3944 11.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END $$$$ pubchem_cid_140072800 OpenBabel06142619163D 34 34 0 0 0 0 0 0 0 0999 V2000 0.9266 1.0594 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 0.9536 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 0.9974 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 0.8747 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 2.1106 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 2.1773 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 0.9966 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -0.2291 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -0.3250 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -1.7140 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 -2.6549 -2.2382 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 -2.3702 -2.7529 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1166 -3.4140 -3.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6010 -4.6665 -3.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3577 -3.3833 -3.7956 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -2.1669 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 0.9710 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 0.2661 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 2.0268 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 0.0362 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 1.7740 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 1.9613 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 0.2520 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 3.0460 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9979 3.1342 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 1.0207 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 -1.1280 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6278 -4.5988 -3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6558 -5.0470 -4.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8332 -2.5231 -3.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9014 -4.1973 -3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -1.4413 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 -3.0415 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 -2.4688 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ pubchem_cid_88594180 OpenBabel06142619163D 35 35 0 0 1 0 0 0 0 0999 V2000 2.5478 3.5696 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 3.3656 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 2.4606 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 1.4192 -2.1170 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7703 0.1506 -2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 1.9812 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.0402 -2.7505 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 2.6412 -3.7388 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7530 2.6172 -3.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6961 3.2907 -4.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2360 4.3582 -5.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 5.0130 -6.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4342 4.6027 -6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8952 3.5356 -5.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0295 2.8813 -4.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2499 2.0250 -2.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 2.4097 -4.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 4.5314 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 3.5941 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 2.7851 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 4.0338 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 2.4473 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 1.1423 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 0.3554 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 -0.3033 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -0.5887 -2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2028 4.6882 -5.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 5.8437 -6.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1092 5.1098 -6.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9287 3.2104 -5.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3927 2.0390 -3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 1.8014 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9469 2.5740 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 2.9069 -4.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 2.9315 -4.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END $$$$ pubchem_cid_132025671 OpenBabel06142619163D 36 36 0 0 0 0 0 0 0 0999 V2000 3.0438 1.4647 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 0.0095 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -0.5765 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 0.0099 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 -0.8409 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 -0.9322 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 -1.9361 -2.8263 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 -1.7910 -2.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5511 -1.6751 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9384 -1.5385 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7127 -1.5392 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0899 -1.6820 -3.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 -1.8091 -3.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1872 -1.3740 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0249 -1.8911 -3.2256 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7185 -0.6492 -1.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 2.0794 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 1.9140 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 1.5369 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 0.0100 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 -0.5751 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 -1.6078 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.6246 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 -1.0039 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 0.4109 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -0.4149 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.8546 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -1.3991 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 0.0618 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 -1.7003 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4046 -1.4556 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6694 -1.6719 -4.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2284 -1.9127 -4.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5442 -2.4603 -3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2008 0.1766 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7014 -0.4543 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END $$$$ pubchem_cid_150898667 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 1.2351 0.2964 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 0.2078 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 -0.0410 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 -0.2866 -2.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -0.5331 -3.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -0.2327 -2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -1.4049 -2.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -1.3602 -2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 -0.1482 -3.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 1.0217 -3.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 0.9813 -2.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -0.0839 -1.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 0.2704 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.5522 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 1.2428 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 -0.5609 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -0.6995 -4.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -2.3562 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -2.2713 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -0.1150 -3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 1.9640 -3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 1.8963 -2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 -0.0627 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -0.8606 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ pubchem_cid_145026287 OpenBabel06142619163D 23 23 0 0 0 0 0 0 0 0999 V2000 1.0867 0.0878 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 0.1177 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 0.8467 -0.9726 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 1.6151 -1.8346 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 2.3408 -2.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 2.4241 -2.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 -0.7772 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -1.6111 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -2.4762 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 -2.5122 2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 -1.6733 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 -0.8072 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 0.7892 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 0.3491 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -0.9165 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 2.9792 -3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 1.6840 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 2.4953 -3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -1.6181 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -3.1289 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 -3.1965 3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5939 -1.6968 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 -0.1647 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END $$$$ pubchem_cid_12197155 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.2275 -0.3375 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 -0.2312 -0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -0.8279 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 -1.8077 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -2.7250 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 -3.6266 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -3.6637 3.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 -2.7842 4.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 -1.8457 3.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -0.4296 1.1709 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 -1.3783 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -2.0884 2.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 0.4973 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 -0.2735 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -1.2474 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -2.7765 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -4.3123 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -4.3847 4.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -2.8292 5.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 -1.1579 3.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 0.1570 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 3 0 0 0 0 M END $$$$ pubchem_cid_55265781 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 1.6403 -1.2067 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -1.2868 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 -0.1165 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 1.1371 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 1.2285 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 0.0410 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 2.5432 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 3.6794 0.5843 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 3.8258 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 3.9694 1.7863 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 2.5682 -0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.2016 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 -0.2867 -0.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 -2.1170 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 -2.2632 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 2.0252 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 0.0736 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 1.9509 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 3.5099 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 3 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 3 0 0 0 0 M END $$$$ pubchem_cid_145002060 OpenBabel06142619163D 26 26 0 0 0 0 0 0 0 0999 V2000 2.2542 0.5305 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -0.0385 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 -1.4699 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -2.5251 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -3.8754 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 -4.1579 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 -3.0943 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 -1.7669 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 -5.5497 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 -5.8339 -0.6902 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -6.6089 0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -4.9362 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 1.5699 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 -0.0385 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 0.5104 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.0283 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 0.5778 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 -2.2960 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7620 -3.2802 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 -0.9654 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 -5.0095 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -6.4327 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 -7.4200 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 -4.4973 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 -5.5158 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 -5.5961 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ pubchem_cid_134186442 OpenBabel06142619163D 34 35 0 0 0 0 0 0 0 0999 V2000 1.1717 0.2124 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 0.1523 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -0.5767 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -1.1982 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.6047 -2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 -1.1736 -3.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3140 -3.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -2.8841 -3.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -2.3350 -2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 -0.7790 -1.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 -0.8096 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -0.7317 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 -1.3235 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 -1.0702 3.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -0.3051 4.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 0.1835 3.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 -0.0259 2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4613 -0.9538 -0.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 -0.3765 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 0.3815 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 -0.7281 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 1.0483 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 0.3267 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 -0.7118 -3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -2.7442 -4.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -3.7549 -4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -2.7933 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -1.9272 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -1.4471 3.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -0.0907 5.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4853 0.7498 3.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 0.3879 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8540 -0.4633 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 0.2230 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END $$$$ pubchem_cid_102074184 OpenBabel06142619163D 53 53 0 0 0 0 0 0 0 0999 V2000 0.8555 -0.0237 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 -0.0341 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 -1.1210 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 -1.1336 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 -2.2229 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 -2.2358 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 -3.3218 2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5337 -3.3328 2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0595 -4.4217 3.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5833 -4.4303 3.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1177 -5.5162 4.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6433 -5.5148 4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2108 -6.5765 5.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3809 -7.8854 5.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9500 -8.8594 5.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3469 -8.5344 7.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1372 -7.2403 7.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5717 -6.2665 6.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9905 -9.5754 8.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8458 -9.2939 9.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6884 -10.8918 7.9205 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 0.7594 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 0.1677 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -0.9840 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 0.9466 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -0.1994 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1002 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -0.9541 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 -0.1567 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -1.3026 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -3.2009 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 -2.0549 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8621 -1.2577 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 -2.4079 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6345 -4.3005 2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6354 -3.1505 3.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9087 -2.3548 3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9086 -3.5001 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6854 -5.3993 3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6839 -4.2546 4.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9558 -3.4505 4.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9566 -4.5977 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7385 -6.4948 4.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7440 -5.3494 5.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0198 -4.5314 4.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0188 -5.6724 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0863 -8.1485 4.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1077 -9.8598 5.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3976 -6.9772 8.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4183 -5.2620 7.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0523 -8.2923 9.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7329 -11.1038 7.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0202 -11.4473 8.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END $$$$ pubchem_cid_117749827 OpenBabel06142619163D 16 17 0 0 0 0 0 0 0 0999 V2000 0.5401 0.0971 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 -1.0531 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.9945 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 0.2413 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 1.3965 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 1.3401 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7949 0.5383 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 -0.2209 -0.6197 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4518 0.9616 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2148 1.4090 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 1.8563 -0.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 0.0298 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -2.0197 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -1.9041 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 2.4039 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 2.2542 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 M END $$$$ pubchem_cid_118584614 OpenBabel06142619163D 32 33 0 0 1 0 0 0 0 0999 V2000 0.8196 -0.0793 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -0.0180 0.0626 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8276 1.3145 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 1.1795 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 0.0005 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -1.2570 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -1.2684 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -2.5580 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 -3.1565 -3.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 -4.3949 -3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6796 -5.0393 -3.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 -4.4335 -2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 -3.1998 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0048 -6.3784 -3.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2187 -6.8058 -4.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 -7.2308 -4.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 0.8095 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -0.9557 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 -0.1407 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 -0.0360 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 1.8795 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 1.9419 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 2.0993 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 -0.0428 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -2.2146 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -2.6605 -3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 -4.8393 -4.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 -4.9208 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8405 -2.7469 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9025 -6.0912 -3.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -7.1771 -3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -8.1795 -4.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ pubchem_cid_124142906 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 5.9108 -0.8473 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 -0.4277 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 0.0663 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 1.3787 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 2.5914 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 3.8094 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 3.8307 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1165 2.6245 2.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 1.4063 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 5.1396 2.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0706 5.3011 3.8642 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 6.2433 1.8391 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 -1.2229 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -0.6817 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 0.1901 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 2.5938 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 4.7364 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 2.6139 3.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 0.4768 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 4.4424 4.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 6.0897 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 6.9836 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_118244549 OpenBabel06142619163D 32 32 0 0 0 0 0 0 0 0999 V2000 5.0012 2.6323 -3.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 1.7038 -2.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 0.5751 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7152 0.8834 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 0.0911 0.4663 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 -1.1285 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -1.5000 0.7657 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -0.6395 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 -2.1243 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -2.1899 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3298 -2.9856 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 -3.7636 -2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -3.7620 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 -2.9432 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 2.0623 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2229 3.2857 -4.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 3.2643 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 2.0675 -3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 2.2766 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4468 1.2417 -3.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7283 -0.0843 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 0.0279 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.7952 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.4293 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -0.9269 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 -1.5671 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -2.9735 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0457 -4.3700 -3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5697 -4.3800 -3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -2.9160 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 2.8719 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 2.2579 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 3 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 3 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END $$$$ pubchem_cid_126639727 OpenBabel06142619163D 29 30 0 0 0 0 0 0 0 0999 V2000 -4.8220 0.0712 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -1.1609 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7745 -1.2127 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 -0.0297 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 1.2027 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0817 1.2529 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -0.0693 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -0.0674 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -0.0348 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 1.1874 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 1.2266 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 0.0408 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1569 -1.1840 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -1.2207 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3398 0.0920 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 1.0452 0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0540 -0.8773 -0.8082 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9077 0.1109 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7479 -2.0814 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 -2.1775 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 2.1285 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 2.2135 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 2.1197 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 2.1985 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 -2.1326 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 -2.1797 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5062 1.7445 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 -1.6257 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0507 -0.7084 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ pubchem_cid_135235206 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 3.6192 -0.1444 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 1.1374 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 1.3117 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 0.2032 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -1.0984 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 -1.2508 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 -2.3663 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -3.2965 -0.9252 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -2.5773 0.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 -3.8002 0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -1.9871 1.7691 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -2.0870 1.9616 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 0.6863 -0.4214 I 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -0.2857 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 2.0033 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 2.3271 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -2.2441 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -3.0100 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -4.2345 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -3.5373 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -1.6984 2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ pubchem_cid_138618006 OpenBabel06142619163D 34 35 0 0 1 0 0 0 0 0999 V2000 -1.7635 0.2617 2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 1.4856 1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 1.5119 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 0.4156 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -0.9770 0.3408 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9088 -1.0230 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -1.8930 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -2.6013 -1.6436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 -2.7672 -1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 -1.9094 -1.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 -3.9598 -2.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -4.9262 -3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -5.9177 -4.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -5.9534 -4.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -5.0242 -4.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -4.0356 -3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 -1.9350 -0.8269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 0.1942 3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 0.3781 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 2.3943 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 1.4944 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 2.4727 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 0.5288 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 -1.3101 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -1.8744 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -1.2030 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -1.0848 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -4.8935 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 -6.6442 -4.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 -6.6995 -5.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 -5.0479 -4.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -3.2947 -3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -1.0664 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -2.3423 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 3 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END $$$$ pubchem_cid_139785985 OpenBabel06142619163D 41 41 0 0 0 0 0 0 0 0999 V2000 0.8779 0.1245 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 0.2065 -0.0041 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 0.9535 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9614 1.4865 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -1.5767 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -1.5284 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 -2.6634 2.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -3.8957 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 -4.0276 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -2.8653 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -3.1356 -1.9016 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 -4.2554 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 -3.7483 -2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -1.6444 -3.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -5.4563 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 -6.4715 0.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -5.7870 -0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 1.0580 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 -0.0332 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -0.6960 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 2.0292 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 0.8674 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 0.5174 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 2.4603 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 1.5907 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 1.1810 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -0.5851 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 -2.5828 3.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 -4.7654 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 -5.2349 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -3.7714 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -4.3918 -3.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -4.8044 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -3.6167 -3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -3.1621 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7285 -1.1976 -3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -0.9085 -2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 -1.9794 -4.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 -6.1806 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 -5.2410 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 -6.7872 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END $$$$ pubchem_cid_12021303 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 1.6357 1.1894 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 -0.0411 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 -1.2217 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 -1.1887 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 0.0557 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 1.2385 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 0.1747 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 0.2321 -0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -2.4982 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -3.5696 0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -2.6692 -0.8824 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 2.1101 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 -0.0839 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -2.1671 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 2.2085 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -3.3971 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 -1.9372 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -3.5715 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ pubchem_cid_141334947 OpenBabel06142619163D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.6995 -1.3155 0.0780 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -0.0548 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 1.1630 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 1.2316 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 0.0657 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -1.1983 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 0.1625 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 1.2984 -0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 -1.0009 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 -0.0812 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 2.0808 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 2.2237 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 -2.1300 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 2.2178 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -1.9568 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 -0.8993 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ pubchem_cid_142243155 OpenBabel06142619163D 41 41 0 0 1 0 0 0 0 0999 V2000 0.7923 -0.0841 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -0.1486 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 1.1093 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 -0.3371 1.3966 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1540 -1.6286 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 -0.3114 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9913 -0.4511 2.9248 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7452 -1.7800 3.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5114 -0.2452 2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3237 -1.0802 2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7210 -0.9165 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3142 0.0824 2.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5186 0.9126 3.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1297 0.7561 3.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 -1.7961 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7832 -2.1061 1.4102 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0397 -2.3039 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 0.1477 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 0.6871 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 -1.0383 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 -1.0142 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 2.0078 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 1.2350 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 1.0500 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 0.5041 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 -2.5102 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -1.7687 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -1.6097 3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 0.6599 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -1.0646 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 0.3470 3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -2.6291 2.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -1.7900 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4701 -1.9513 4.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 -1.8891 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3894 0.2382 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9821 1.6912 4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5345 1.4138 4.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0844 -1.7218 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -1.6853 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7823 -2.6844 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END $$$$ pubchem_cid_116292938 OpenBabel06142619163D 33 33 0 0 1 0 0 0 0 0999 V2000 3.3831 0.9707 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 -0.4719 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 -1.4917 -0.8416 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 -1.3168 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -1.8950 -2.5472 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6979 -1.0048 -3.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 -1.8921 -2.6566 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4913 -2.7830 -3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 -3.8993 -4.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -3.7011 -5.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 -4.7662 -5.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 -6.0307 -5.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -6.2150 -4.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5980 -5.1557 -4.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8504 -2.6853 -3.1298 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 1.5578 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 1.4355 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 1.0504 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 -0.4759 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 -0.9478 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 -1.8345 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 -0.2576 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9352 -2.9135 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 -0.4606 -4.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -0.2653 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -1.6134 -4.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -2.7080 -5.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -4.5973 -6.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 -6.8641 -6.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 -7.1911 -4.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 -5.3304 -3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1324 -1.8032 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4441 -3.0068 -3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END $$$$ pubchem_cid_143126267 OpenBabel06142619163D 23 23 0 0 0 0 0 0 0 0999 V2000 1.0506 0.0550 0.0720 B 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 -0.1980 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 0.6154 2.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 0.5721 3.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 -0.2797 3.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -1.1077 2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 -1.1088 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 -2.1015 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 -2.4892 0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -3.4398 -0.5441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -2.6802 -0.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 -0.3038 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 0.8902 0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 1.3170 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 1.2109 4.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.3045 4.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 -1.7711 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0755 -3.6605 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 -3.9785 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -2.5334 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -3.3360 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 0.2960 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 0.2703 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ pubchem_cid_143235548 OpenBabel06142619173D 22 22 0 0 0 0 0 0 0 0999 V2000 0.9577 -0.1148 0.1375 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 0.8923 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 2.2362 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 3.1604 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 2.6723 2.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 1.3351 2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 0.4477 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 4.6125 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 5.5130 2.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 5.0949 1.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 -1.5164 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 0.3510 -0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 2.5342 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 3.2975 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.9863 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -0.5838 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 5.2859 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 6.5429 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 4.5047 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 6.0836 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -1.5131 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 0.4091 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_144541769 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 1.3381 -0.2855 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 -1.3209 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 -1.0299 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 0.3033 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 1.3362 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 1.0403 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 0.6203 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 -0.1667 0.3621 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 1.7697 -0.7407 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 2.4647 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4483 2.1991 0.8458 S 0 3 0 0 0 0 0 0 0 0 0 0 -4.5023 3.8601 -1.4349 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -0.5132 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -2.3544 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -1.8532 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 2.3756 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 1.8469 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -0.9829 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 1.0274 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4469 1.7957 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M CHG 1 11 1 M END $$$$ pubchem_cid_130321648 OpenBabel06142619163D 26 26 0 0 0 0 0 0 0 0999 V2000 4.7805 -0.5703 -2.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 -0.2294 -1.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 0.3410 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 0.7406 -2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 0.9074 -2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 1.3679 -3.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 0.4463 -4.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 0.8514 -5.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 2.1798 -5.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 3.1094 -4.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 2.7061 -3.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 0.6448 -1.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 0.5929 0.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.1284 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 0.3253 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -1.2144 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 0.9315 -3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -0.5991 -4.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 0.1259 -6.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 2.4888 -6.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 4.1446 -4.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 3.4341 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -0.2471 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 0.6326 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 0.1083 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 0.8109 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END $$$$ pubchem_cid_149720371 OpenBabel06142619163D 27 27 0 0 0 0 0 0 0 0999 V2000 1.3221 -0.1597 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -1.2552 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 -1.1022 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 0.1962 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 1.2948 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 1.1081 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 2.6726 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 2.8959 1.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 3.7902 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 0.4663 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 -0.2933 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 1.5644 -1.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 -2.3927 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -3.3498 0.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 -2.6511 -0.5585 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -0.3007 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 -2.2484 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 1.9401 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 2.0288 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 3.7674 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 4.6177 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -1.1460 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 2.4585 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 1.6093 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -3.0958 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 -2.1420 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 -3.6179 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ pubchem_cid_152090823 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 1.3557 -0.2042 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 -1.2914 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 -1.0838 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 0.2177 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 1.3070 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 1.0940 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 0.4428 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 1.5643 0.4001 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7791 2.5225 0.8520 N 0 5 0 0 0 0 0 0 0 0 0 0 -3.7407 -0.4971 -0.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9203 -0.0227 -1.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -0.3673 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -2.3037 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -1.9482 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 2.3298 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 1.9432 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 -1.2621 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1892 0.9076 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7067 -0.6242 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M CHG 2 8 1 9 -1 M END $$$$ pubchem_cid_144922066 OpenBabel06142619163D 31 31 0 0 0 0 0 0 0 0999 V2000 3.6584 -0.3720 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 0.0036 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 1.0055 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 2.3812 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 3.3121 1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 2.8737 3.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 1.5028 3.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 0.5752 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 3.8546 4.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 3.4930 5.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 4.4954 6.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 4.4631 7.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 5.4248 8.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 3.5908 7.5374 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 5.1091 3.8503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -1.0930 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 -0.8277 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 0.5052 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -0.8996 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 0.4103 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 2.7355 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 4.3739 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 1.1534 4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 -0.4870 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 6.1389 8.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 4.8639 9.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 5.9703 8.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 2.8609 6.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 3.2483 8.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 5.1160 3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 5.5521 4.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ pubchem_cid_129638606 OpenBabel06142619163D 36 37 0 0 0 0 0 0 0 0999 V2000 1.2298 -0.7305 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -0.5028 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -0.0862 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 0.1206 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -0.0822 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -0.5188 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 0.4618 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 1.7425 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7761 2.0234 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 2.2486 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8801 2.5439 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5046 2.6417 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7705 2.4428 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4104 2.1322 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 2.9918 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 4.2010 -0.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 3.0191 -0.1548 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -0.7473 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -1.8674 -0.9583 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 -0.8115 -0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -1.0827 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -0.6669 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 0.0594 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 0.0720 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.7072 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 2.1933 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 2.7042 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5645 2.8787 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2582 2.5302 -2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 1.9809 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 4.1960 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 2.3748 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 3.9735 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -1.8140 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 -0.3052 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 -1.7585 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 3 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END $$$$ pubchem_cid_155141914 OpenBabel06142619163D 41 41 0 0 0 0 0 0 0 0999 V2000 0.9009 -2.1334 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -1.9211 -1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -1.4789 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -1.1704 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 -0.1490 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 1.2392 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 -0.5929 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -1.5976 2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -2.4564 -0.6045 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 -2.7985 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 -1.9768 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6298 -1.1449 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6644 -0.2119 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7165 -0.2310 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7397 -1.1837 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6540 -2.0494 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 -4.0880 -1.1547 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 -2.4155 -3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -1.2154 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -2.9249 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -1.1619 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -2.8511 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -2.2624 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -0.5899 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 -0.5510 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -0.0130 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 1.2056 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 1.8572 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 1.7448 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 0.1375 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 0.0233 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -2.1171 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 -1.0642 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -2.3476 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9002 -1.2039 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6290 0.5076 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 0.4959 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6054 -1.2409 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6776 -2.7610 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -4.6409 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -4.5746 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END $$$$ pubchem_cid_134480168 OpenBabel06142619163D 25 25 0 0 0 0 0 0 0 0999 V2000 2.5791 0.0848 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 0.0582 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 1.2511 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 1.2443 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 0.0052 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -1.1901 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -1.1631 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 2.5125 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 3.6623 -0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 3.9683 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 2.3658 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 3.4078 1.3507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 3.2014 1.9496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 1.1111 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -0.4012 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -0.4311 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8802 2.1834 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -0.0471 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 -2.1443 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 -2.0989 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 4.9485 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 3.2495 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 4.0677 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1145 4.0668 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1294 2.4547 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 3 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ pubchem_cid_164151703 OpenBabel06142619163D 36 37 0 0 1 0 0 0 0 0999 V2000 1.1350 -0.6431 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 -0.0163 -0.1546 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5414 1.4886 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 1.8061 -1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 0.9019 -2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 -0.4520 -1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -0.8926 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -0.0762 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -0.0095 2.4539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 0.1786 2.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 0.8240 1.8920 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3052 -0.1252 4.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 0.1172 5.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 0.3076 6.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 0.2407 6.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 -0.1073 5.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.3189 4.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -0.1018 1.6388 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -0.8236 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 -0.0036 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -1.5997 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 2.1068 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 1.8665 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 2.8189 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 1.1837 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 -1.1227 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 -1.9333 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 1.2816 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 1.0268 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 0.2394 5.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 0.5593 7.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.4601 7.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 -0.1787 5.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -0.5881 3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9257 -0.1047 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 -0.1679 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 3 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M CHG 1 11 1 M END $$$$ pubchem_cid_164856033 OpenBabel06142619163D 29 30 0 0 0 0 0 0 0 0999 V2000 1.0819 -0.0856 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -0.1557 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 -0.8783 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 -1.8584 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -2.6312 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -3.4319 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 -3.5260 3.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -2.8505 3.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -2.0126 3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 -4.2736 4.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -4.8506 5.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -5.4906 5.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -6.8366 5.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -5.6222 5.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -0.6840 1.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 0.7975 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 0.0233 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -0.9416 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -2.6207 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -3.9630 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -2.9449 5.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -1.4567 3.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -5.3098 7.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 -7.5499 6.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -7.2860 4.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 -5.5147 6.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 -5.2587 4.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7448 -0.1719 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 -1.4721 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END $$$$ pubchem_cid_166723241 OpenBabel06142619163D 34 34 0 0 0 0 0 0 0 0999 V2000 3.6268 0.9346 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -0.0628 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -1.4679 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -2.4432 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -2.3486 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -3.3751 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 -1.6692 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 -3.0023 0.8715 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -3.3319 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2876 -2.4500 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 -1.1113 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4526 -0.3243 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6172 -0.8927 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6374 -2.2440 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4765 -3.0173 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -4.6556 1.3231 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 1.9019 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 0.5877 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 1.1121 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -0.1378 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 0.3774 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -3.4071 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 -1.4093 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -4.3316 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -3.2780 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -0.9542 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -1.4352 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 -0.6441 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4274 0.7281 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5108 -0.2831 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5562 -2.6972 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5120 -4.0639 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 -5.1134 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 -4.8751 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ pubchem_cid_167030892 OpenBabel06142619163D 39 40 0 0 0 0 0 0 0 0999 V2000 -1.5021 0.3896 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 -1.0146 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -1.3783 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 -0.3519 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 1.0699 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 1.4198 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 -0.6586 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -2.0240 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -2.3342 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -1.5160 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 -1.8332 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 -2.9834 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1668 -3.8114 -1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 -3.4872 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 -3.2969 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0285 -4.5026 -2.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5038 -2.2950 -2.1168 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 0.6375 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 0.4233 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -1.7408 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 -1.0831 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 -1.4517 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -2.3734 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -0.3810 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 1.1639 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 1.8021 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 2.4108 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 1.4772 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 0.1324 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 -0.6039 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -2.8117 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 -2.0820 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 -0.6291 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8889 -1.1913 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 -4.6985 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0581 -4.1457 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3257 -5.1955 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1135 -1.4418 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2900 -2.6422 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END $$$$ pubchem_cid_170193202 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5511 4.8544 3.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 3.8005 2.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 3.0809 2.3695 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 2.9548 2.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 1.7841 2.2855 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 4.0944 2.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 3.7238 3.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0058 4.4720 2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8203 5.3066 1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 5.8630 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 5.3274 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 3.5620 2.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 5.1088 4.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 4.5149 4.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 5.7553 3.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 1.3223 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 2.7599 3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 6.6793 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 5.7251 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 3.7748 2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 2.6688 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 3 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ pubchem_cid_170193288 OpenBabel06142619163D 37 37 0 0 1 0 0 0 0 0999 V2000 2.7337 -1.4381 2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -1.0078 1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 0.2517 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 1.4023 2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 2.6968 2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9085 3.3549 1.0614 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5697 3.1845 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 4.8532 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 5.7917 1.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 5.7991 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 4.7767 0.9184 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 7.1608 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 8.3241 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 9.5704 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 9.6619 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 8.5150 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 7.2712 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3108 5.2872 1.7002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 -2.5144 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 -1.2365 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -0.9400 3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 -1.8140 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 0.4186 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 1.1976 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 3.3857 2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9022 2.9080 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 3.8236 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 2.1494 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4360 3.4712 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 3.9045 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 8.2646 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 10.4680 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 10.6274 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 8.5831 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 6.3763 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 4.7923 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 6.2976 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 3 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END $$$$ pubchem_cid_142975733 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 0.9188 -0.2419 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 0.0058 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -0.9770 0.3005 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 -0.7382 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 0.1875 -0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7805 1.0603 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 -1.7080 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -2.7083 2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 -3.6515 2.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7201 -3.6024 2.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3998 -2.5977 2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -1.6539 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 0.4898 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -0.1060 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -1.2531 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 1.0409 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 1.3951 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 1.9581 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 0.5657 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -2.7758 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -4.4396 3.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2786 -4.3510 3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4857 -2.5552 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 -0.8873 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 3 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ pubchem_cid_164151704 OpenBabel06142619163D 35 36 0 0 1 0 0 0 0 0999 V2000 1.0141 -0.6149 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -0.1352 -0.1604 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6427 1.3543 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 1.5823 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 0.6033 -2.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -0.7575 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -1.1146 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -0.2352 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -0.0636 2.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 0.2647 2.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 0.9919 1.9556 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -0.0238 4.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 -0.5830 5.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 -0.4916 6.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 0.1334 6.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 0.6063 5.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.5149 4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 -0.4358 1.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -0.8164 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 0.1237 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 -1.5333 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 1.9419 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 1.8229 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 2.6058 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 0.8139 -3.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 -1.4979 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 -2.1583 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 1.2703 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -1.0230 4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -0.8605 7.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 0.2690 7.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 1.0959 6.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 0.9381 3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 -0.1070 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 -0.1463 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 3 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END $$$$ pubchem_cid_141039783 OpenBabel06142619163D 31 31 0 0 0 0 0 0 0 0999 V2000 1.4260 -0.1361 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -1.2584 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 -1.1195 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 0.1687 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 1.2960 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 1.1420 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 2.6492 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 3.7184 -0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 2.8119 0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -2.2794 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 -3.4592 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 -4.6293 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 -4.6742 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2639 -5.8612 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -6.7118 -0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 -5.9313 -2.6837 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 -0.2632 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -2.2444 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 0.3005 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 2.0012 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 3.4992 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 2.2239 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 3.7940 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 -2.1352 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 -3.6201 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -4.5865 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -5.5508 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 -4.7353 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -3.7637 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1751 -5.2414 -3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7924 -6.7017 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ pubchem_cid_171381202 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 1.0251 0.4331 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.3253 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.4337 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 1.2941 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 0.0389 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -1.0690 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -0.9246 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.7838 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5176 -2.0475 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -0.1267 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1852 0.7391 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 1.6261 -0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 0.5595 1.6462 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 2.1601 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 2.4013 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 0.1262 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 -1.1840 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0136 1.7834 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.1520 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7914 1.1286 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M ISO 5 1 2 8 2 9 2 14 2 15 2 M END $$$$ pubchem_cid_139298615 OpenBabel06142619163D 32 32 0 0 0 0 0 0 0 0999 V2000 6.5976 4.0278 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 2.6069 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 2.0724 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 2.7771 -1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 2.3018 -2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 1.0196 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.9769 -3.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 3.5731 -4.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 3.6765 -4.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 2.6165 -4.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8865 2.8294 -4.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3846 4.0800 -5.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5056 5.1092 -5.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 4.9104 -5.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 4.2476 -5.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 4.3414 -5.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3450 4.2239 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 4.7175 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0560 4.2337 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7005 1.9662 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 1.0202 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 3.7665 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 0.2200 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 0.6379 -3.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 1.2123 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 1.6341 -4.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 2.0255 -4.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4581 4.2510 -5.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8915 6.0765 -5.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 5.7334 -5.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 4.8868 -6.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 3.9141 -4.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ pubchem_cid_100449 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.3228 -0.1739 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -1.3044 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -1.1619 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 0.1152 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 1.2496 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 1.1015 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 0.2875 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 -0.7241 -0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0245 -0.2943 -0.5328 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 -1.2867 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 -2.5949 -0.4561 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1659 -1.1403 -0.8960 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -0.2867 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 -2.2969 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -2.0477 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 2.2469 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 1.9797 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 1.3248 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 -2.6405 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 -3.1592 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4505 -0.1712 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7448 -1.7548 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 3 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_177485207 OpenBabel06142619163D 19 20 0 0 0 0 0 0 0 0999 V2000 2.5853 -1.7616 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 -1.5993 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 -0.3190 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 0.8348 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 0.6508 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 -0.6298 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 1.6685 -0.0787 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 2.1952 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 2.3380 -0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3751 3.8253 -0.0217 S 0 3 0 0 0 0 0 0 0 0 0 0 6.9148 3.8728 1.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 4.9987 2.4108 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 4.8931 2.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 3.4716 2.2987 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 3.1472 0.8327 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8551 -0.2887 0.3550 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -2.7504 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 -2.4558 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -0.7066 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 19 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 10 1 M END $$$$ pubchem_cid_12362377 OpenBabel06142619163D 17 18 0 0 0 0 0 0 0 0999 V2000 1.3596 -0.2237 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -1.2988 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -1.0716 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 0.2352 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 1.3066 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.0787 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 0.4768 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 -0.5655 -0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 -0.0718 -0.6974 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 1.7788 -0.1449 S 0 0 3 0 0 0 0 0 0 0 0 0 -3.3159 1.7274 -0.4378 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3271 2.4968 -1.9480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -0.4011 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -2.3168 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 -1.9307 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 2.3348 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 1.9201 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END $$$$ pubchem_cid_129930865 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5303 -0.5602 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 -1.5462 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 -1.1879 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 0.1624 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 1.1427 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 0.7829 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 0.4752 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 1.4548 0.4775 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 2.4201 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 3.0577 2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 3.5867 3.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -0.3706 -0.8196 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -0.8385 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -2.5961 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -1.9755 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 2.1981 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 1.5534 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 3.2330 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 1.9688 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -0.7566 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3892 0.0194 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 3 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 3 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ pubchem_cid_112498843 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.3605 -0.3577 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 -1.4332 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -1.1973 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 0.1176 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 1.2145 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 0.9463 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 2.6617 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 3.6688 0.6566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 3.4553 1.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 3.0638 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 0.2619 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 -0.9212 -0.0114 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 1.0749 0.8177 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 0.7685 -1.3367 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 -0.5231 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -2.4512 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -2.0563 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 1.7601 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 4.3449 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.8621 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 2.6434 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 4.0684 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END $$$$ pubchem_cid_114454378 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.8347 -0.9994 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.8468 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -1.2794 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 0.1087 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 0.9471 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 0.3799 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 1.1767 0.1691 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.7942 -0.2341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -3.3324 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -4.2700 0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 -3.9310 1.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.7979 -0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -1.3981 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9108 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 2.0270 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -4.7796 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -3.4813 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -3.3433 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 -4.8085 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ pubchem_cid_101025500 OpenBabel06142619163D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0595 -2.2041 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -1.5308 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -0.1408 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.5801 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -0.0869 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -1.4827 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -2.2135 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 -3.5222 0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -4.2200 0.1009 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -2.4683 0.4066 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -1.5143 0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 0.6373 0.2210 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 1.9202 0.0974 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 0.4994 -0.0688 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -3.2929 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -2.0842 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7618 -0.5329 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ pubchem_cid_118252562 OpenBabel06142619163D 29 30 0 0 0 0 0 0 0 0999 V2000 1.4616 -0.3620 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -1.3055 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -1.0176 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 0.2244 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 1.1645 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 0.8747 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 0.5334 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7235 -0.0698 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 0.2127 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 1.1579 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 1.7682 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 1.4448 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0285 1.4762 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9498 1.4839 0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6712 1.2772 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3679 0.6056 2.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5008 1.7923 -1.7159 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -0.5890 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -2.2737 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -1.7979 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 2.1547 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 1.6198 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 -0.7843 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 -0.3450 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 2.5023 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 1.9157 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7756 1.7817 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9098 2.2858 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4511 2.1494 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 3 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ pubchem_cid_126536455 OpenBabel06142619163D 22 23 0 0 0 0 0 0 0 0999 V2000 2.4589 0.0662 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 0.0613 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 1.2605 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 1.2390 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 0.0127 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -1.1816 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -1.1574 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 2.5000 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 2.5161 0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 3.8251 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 4.6196 -0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 3.7454 -0.1271 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 1.0858 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -0.4228 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -0.4616 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 2.2044 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 -0.0168 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -2.1313 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -2.0972 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 3.9673 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 5.3681 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 3.8144 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_118252587 OpenBabel06142619163D 30 30 0 0 0 0 0 0 0 0999 V2000 1.3878 -0.2328 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -1.2874 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -1.0543 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 0.2647 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 1.3221 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 1.0837 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 2.2196 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 3.3300 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 2.8348 2.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 3.9369 3.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 -2.2222 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1032 -2.2773 0.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 -1.2420 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -1.0379 0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -3.4240 -0.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -0.4568 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -2.2897 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 0.5011 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 2.3378 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 2.6528 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 1.8334 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 3.7782 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 4.1290 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 2.4144 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 2.0492 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 4.6703 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 3.6094 4.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -0.5952 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 -3.6907 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -4.1758 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 3 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END $$$$ pubchem_cid_140072775 OpenBabel06142619163D 37 37 0 0 0 0 0 0 0 0999 V2000 3.6438 0.2014 -3.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 -0.7944 -2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -0.3565 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -1.3162 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0386 -2.7097 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3428 -2.9354 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 -4.2252 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 -5.2894 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -5.0861 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 -3.8034 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1659 -4.4532 -2.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9300 -5.4879 -1.9503 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4031 -6.4537 -1.0939 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1465 -7.5067 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3345 -7.7218 -1.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7820 -8.5687 -0.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7816 -3.3814 -3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -0.1367 -4.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 0.3078 -4.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 1.1873 -3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 -1.7767 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -0.8865 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 0.6335 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 -0.2398 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -1.3555 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 -0.9068 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0216 -2.0906 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 -6.2940 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -5.9311 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -3.6629 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6133 -6.8423 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0357 -8.0285 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8045 -8.4939 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9691 -9.4449 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1067 -2.5492 -3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0674 -3.8270 -4.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6823 -2.9963 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 3 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END $$$$ pubchem_cid_126570181 OpenBabel06142619163D 36 37 0 0 0 0 0 0 0 0999 V2000 0.8330 0.1986 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 0.0436 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 1.2981 0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 1.3496 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 0.1789 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -0.9131 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -2.0393 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 -2.0498 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2610 -0.9329 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4022 0.1724 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 2.5522 0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 3.6167 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 3.8033 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 2.8168 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 2.9778 2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 4.1572 2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 5.1950 1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 5.0194 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 4.7145 0.9519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 -0.7306 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 1.0141 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 0.3937 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -0.2393 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 -0.7662 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -0.9134 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -2.9024 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -2.9222 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1970 -0.9278 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 1.0250 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 1.8876 2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 2.1614 3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 4.2619 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 6.1275 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 5.8241 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 4.4871 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 5.3585 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END $$$$ pubchem_cid_117523254 OpenBabel06142619163D 26 26 0 0 0 0 0 0 0 0999 V2000 1.8559 1.7128 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 0.8027 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 -0.6029 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 -1.3476 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -0.7319 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 0.6652 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 1.4188 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 -1.4981 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 -2.6694 0.4931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3837 -3.4729 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 -0.9091 -0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -1.4010 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 1.1898 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 2.3164 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 2.3814 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -2.4258 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 1.1846 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 2.5052 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 -4.3049 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -2.9092 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -3.9288 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 -0.4002 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8340 -1.5868 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -0.7945 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -2.0096 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -2.0642 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 3 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ pubchem_cid_90360898 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.4028 1.2392 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 0.0831 0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.1737 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -0.6069 -2.1161 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 -0.9607 -2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 -1.0879 -1.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -1.3422 -3.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 -1.4004 -4.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -1.9847 -5.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 -2.4928 -6.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -2.3831 -5.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 -1.8061 -3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 -0.0445 -1.1897 I 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 1.9564 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 0.9251 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 1.7175 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.9319 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -1.0422 -4.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 -2.0757 -6.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -2.9888 -6.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -2.7787 -5.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5623 -1.7636 -3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ pubchem_cid_143944032 OpenBabel06142619163D 33 34 0 0 0 0 0 0 0 0999 V2000 -1.4711 0.3218 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 -1.0702 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -1.4010 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -0.3295 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 1.0847 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 1.3855 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -0.6114 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 -0.6806 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 -0.8882 -2.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -1.0216 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 -0.9633 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 -0.7611 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -0.9318 -3.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 -1.3547 -4.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 -0.4381 -4.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 -1.0125 -5.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 0.5439 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 0.3479 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -1.8162 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -1.1301 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -1.5025 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -2.3797 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -0.3580 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 1.2073 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 1.8319 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 2.3675 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 1.4405 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -0.5273 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -1.1782 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 -1.0681 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -0.7069 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -1.7107 -4.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.5931 -5.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 16 33 1 0 0 0 0 M END $$$$ pubchem_cid_123170068 OpenBabel06142619163D 28 28 0 0 0 0 0 0 0 0999 V2000 1.1005 0.5253 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 0.2482 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -0.5763 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 0.0360 -2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 -0.7443 -3.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 -2.1443 -3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -2.7548 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -1.9757 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 -2.9223 -4.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 -4.1033 -4.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -4.8493 -3.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -6.0983 -3.6718 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -4.4060 -2.5735 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -2.3377 -5.7308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 1.0693 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 -0.4046 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 1.1303 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 -0.2779 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 1.1956 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 1.1187 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 -0.2470 -4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -3.8331 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 -2.4720 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -6.1833 -4.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6523 -3.6442 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5141 -5.1784 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 -1.7734 -5.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -3.0207 -6.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 3 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ pubchem_cid_123671773 OpenBabel06142619163D 33 33 0 0 0 0 0 0 0 0999 V2000 2.7487 -1.2438 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 0.0498 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 0.1827 1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 0.2484 2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 0.1600 3.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 0.2011 2.3679 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 0.7973 3.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 1.7177 4.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 2.6736 4.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 3.3792 5.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 3.1953 6.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 2.3284 6.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 1.5870 5.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 0.5283 2.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4412 0.2512 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -1.2905 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -2.1230 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -1.3109 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 0.0863 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 0.9058 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -0.5418 3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -0.2096 4.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 1.1297 4.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 2.8350 3.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 4.0554 5.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 3.7288 7.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 2.2066 7.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 0.8791 5.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 0.0939 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 1.2927 2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8715 0.3102 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 -0.6354 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 1.1476 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 3 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END $$$$ pubchem_cid_126729182 OpenBabel06142619163D 51 51 0 0 0 0 0 0 0 0999 V2000 -3.1369 0.9655 6.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3818 2.2278 6.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 3.0442 5.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 2.8056 5.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 3.6133 5.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 3.2963 5.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 4.3946 5.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 5.3851 5.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 5.5687 3.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 6.3124 6.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 7.6835 6.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 8.3281 5.7738 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 8.2917 7.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 8.9099 8.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 8.8764 8.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 7.7040 8.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 7.7144 8.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 8.8789 8.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 10.0282 9.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 10.0303 8.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 9.6342 9.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 10.2973 9.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 10.3719 7.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 11.0424 10.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 0.5187 7.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 1.1648 7.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 0.2319 6.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 2.4899 5.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 3.9342 4.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 1.9001 6.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 4.5150 4.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 3.0836 4.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 2.3684 5.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 4.2959 6.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 5.1165 3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 5.1199 3.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 6.6255 3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 6.4951 5.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 5.8160 6.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 7.7448 5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 6.7807 8.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 6.8176 8.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 8.8896 8.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 10.9296 9.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 10.9402 9.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 10.3509 7.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4446 9.5424 7.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 11.3077 7.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 11.0961 11.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 12.0616 10.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 10.5266 10.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 3 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END $$$$ pubchem_cid_130250723 OpenBabel06142619163D 25 25 0 0 0 0 0 0 0 0999 V2000 1.3650 -0.3286 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -1.4066 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 -1.1801 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 0.1370 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 1.2103 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 0.9944 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 2.1758 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 1.9986 0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 -2.3248 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -3.4773 0.6364 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -2.0973 -0.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -2.7900 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2134 -2.5665 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 -3.1872 -0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 -0.5293 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 -2.4144 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 0.3479 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 2.2238 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 3.0741 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 2.3517 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 1.9739 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 2.8211 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -3.4807 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3014 -1.8635 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 -3.7834 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ pubchem_cid_130271294 OpenBabel06142619163D 30 31 0 0 0 0 0 0 0 0999 V2000 -1.2223 1.1886 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 1.3567 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 0.3327 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -0.8443 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -1.0065 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 -0.0055 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -0.1739 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -1.2488 -0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 -2.4575 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -2.5305 1.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2902 -3.7094 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 -3.7088 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1772 -4.9234 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6619 -6.1155 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 -6.1342 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -4.9359 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3277 -7.2614 -0.6170 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 0.9398 -0.5089 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 0.4796 0.0419 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 2.0036 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5979 2.2737 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 -1.6348 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 -1.9293 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -1.5913 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 -2.7820 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1195 -4.9381 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 -7.0701 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 -4.9580 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 1.8236 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 0.7686 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END $$$$ pubchem_cid_123965772 OpenBabel06142619163D 38 39 0 0 1 0 0 0 0 0999 V2000 1.5580 0.3668 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -0.0693 -0.6425 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 0.8419 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 0.7721 0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 1.6032 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 2.4099 2.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 2.4651 2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 3.3239 3.8855 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2218 2.7520 5.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 1.7398 5.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 1.7016 5.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 2.6603 4.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 3.4347 3.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6946 1.5750 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3886 1.3365 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7842 1.3979 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 1.6939 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8078 1.9213 2.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 1.8639 2.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 -0.3818 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 1.3171 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 0.4793 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.8010 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -0.0641 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 1.4549 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 2.9567 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 4.3272 3.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 3.5763 5.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 2.3119 5.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 1.0429 6.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 0.9711 5.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 2.7161 4.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 4.1260 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8594 1.1470 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3195 1.2370 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5770 1.7618 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3596 2.1610 3.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 2.0612 3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 3 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ pubchem_cid_135308109 OpenBabel06142619163D 29 29 0 0 0 0 0 0 0 0999 V2000 1.8051 0.5537 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -0.0683 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -0.9752 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 -0.9021 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 0.9946 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 2.3643 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0009 3.4240 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 3.1608 2.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 1.8447 2.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 0.7583 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -0.5261 2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 -0.5715 3.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -1.7516 2.4297 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 -0.2227 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 1.1798 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 1.1573 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -1.5894 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 -0.3792 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -1.6858 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -1.6657 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 -1.4227 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 -0.2659 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 2.6643 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 4.4470 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 3.9719 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 1.6694 3.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 0.3550 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 -1.8250 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 -2.4355 2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END $$$$ pubchem_cid_136006850 OpenBabel06142619163D 19 19 0 0 0 0 0 0 0 0999 V2000 1.3094 -0.2408 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -1.3072 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -1.0665 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 0.2495 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 1.3163 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 1.0697 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 0.5211 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 1.5650 0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -0.3706 -0.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 -0.3132 -1.0285 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.6903 0.5724 -0.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4425 -1.2372 -1.7269 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3793 -0.4311 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -2.3282 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 -1.9181 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 2.3466 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 1.9005 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 2.0847 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -1.1081 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M CHG 2 10 1 12 -1 M END $$$$ pubchem_cid_123347700 OpenBabel06142619163D 34 34 0 0 1 0 0 0 0 0999 V2000 3.1343 -1.4045 -2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -0.6222 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 0.8768 -1.2242 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4167 1.6174 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 1.0569 -1.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 1.6757 -2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 2.4584 -3.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 3.2578 -3.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 3.8304 -4.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 3.6828 -5.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 3.0120 -5.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 2.3935 -4.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 4.1882 -6.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 5.2484 -7.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 1.5548 -2.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -2.4622 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -1.3370 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 -1.0292 -3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -1.0439 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 -0.7612 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 1.2281 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 1.5161 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 1.2438 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 2.6874 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 3.4037 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 4.3625 -4.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 2.9401 -6.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 1.8278 -4.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 4.5573 -6.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 3.3492 -7.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 6.0281 -6.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 5.5967 -8.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 1.1803 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0134 2.3249 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M END $$$$ pubchem_cid_116261879 OpenBabel06142619163D 33 33 0 0 1 0 0 0 0 0999 V2000 3.2347 -1.4836 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -0.2019 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 1.0187 -0.9315 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0597 2.2591 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 2.9246 1.2013 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 4.2662 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 1.1828 -1.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0228 1.6657 -1.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 2.3449 -3.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 3.4146 -3.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 4.1980 -4.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 3.8856 -5.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 2.7561 -4.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 1.9752 -3.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 1.5482 -1.7571 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -2.2477 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 -1.3369 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -1.8737 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -0.0000 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -0.3795 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 0.7380 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 1.9893 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.0730 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 4.8687 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 3.8681 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 4.9100 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 3.6789 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 5.0595 -5.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 4.5135 -6.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 2.4695 -5.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 1.0829 -3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 1.2801 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 2.1250 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END $$$$ pubchem_cid_11779934 OpenBabel06142619163D 27 28 0 0 0 0 0 0 0 0999 V2000 1.3617 -0.2285 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 -1.3345 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -1.1458 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 0.1518 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 1.2507 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 1.0915 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 2.2554 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 3.5326 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 4.6297 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 4.4621 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 3.2230 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 2.1338 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 5.5089 -0.6652 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -2.3086 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -3.4569 0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -2.2027 -0.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 -0.4236 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -2.3314 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 0.3237 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 2.2403 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 3.6973 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 5.6084 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 3.1081 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 1.1830 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -3.4420 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0992 -1.6397 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 -3.1198 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END $$$$ pubchem_cid_100925960 OpenBabel06142619163D 37 37 0 0 0 0 0 0 0 0999 V2000 1.4411 1.3817 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -0.2103 -2.3485 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 -1.5635 -2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 0.0428 -4.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -0.5644 -1.3687 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 -0.7935 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 -0.4763 -0.9173 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6309 0.1468 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9564 0.4470 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7698 1.4436 0.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 -1.5180 -2.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4297 -1.1074 -3.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 -1.7657 -4.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 -2.8324 -5.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -3.2659 -4.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 -2.6266 -3.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 1.5892 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 2.2290 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 1.3026 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -1.4104 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -1.5504 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -2.5568 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 0.2768 -4.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -0.8305 -4.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 0.8853 -4.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -0.1982 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 -0.5403 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 1.0787 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5398 -0.4740 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 0.8238 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 1.0753 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6751 1.5176 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 -0.2773 -3.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6851 -1.4489 -5.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3141 -3.3314 -6.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 -4.0958 -4.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -2.9924 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 3 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 M END $$$$ pubchem_cid_57124034 OpenBabel06142619163D 30 31 0 0 0 0 0 0 0 0999 V2000 1.4346 0.7414 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -0.6944 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 -0.6675 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 0.8142 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 1.5682 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 1.3616 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 0.8896 2.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 1.4740 3.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 2.5497 4.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 3.0201 3.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 2.4323 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 3.1820 5.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 4.4317 5.6236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 2.4486 6.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 0.9465 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 0.9517 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -1.3678 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -1.0505 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -1.2299 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -1.1705 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 0.9462 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 2.6070 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 1.5751 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 0.0772 2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 1.1046 4.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 3.8347 3.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 2.8252 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 4.9192 4.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 1.4926 6.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 2.9544 7.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END $$$$ pubchem_cid_135533421 OpenBabel06142619163D 24 24 0 0 0 0 0 0 0 0999 V2000 1.3621 -0.2735 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -1.2969 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.0436 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 0.2207 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 1.2492 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 0.9889 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 2.6374 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 2.9443 1.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 1.8337 2.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 3.7219 0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 0.4115 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 -0.4428 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 -1.5598 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 1.5637 -0.9314 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -0.4580 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -2.2885 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -1.8477 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 1.7595 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 2.1942 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 3.6215 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 4.5665 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 -2.1292 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 2.4103 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 1.6039 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 3 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 3 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ pubchem_cid_123779224 OpenBabel06142619163D 32 32 0 0 0 0 0 0 0 0999 V2000 3.7939 0.5908 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 0.1319 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 1.3560 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 -0.3733 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 -0.9602 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 -0.6345 2.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 -1.6310 3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -2.9740 3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -3.3315 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -2.3246 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -4.7627 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -5.4267 0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -4.9367 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -5.4723 2.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 1.3369 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -0.2494 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 1.0427 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 2.0706 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 1.9057 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 1.0551 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.4428 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 -0.8055 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -1.1312 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 0.4002 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -1.3557 4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 -3.7363 3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -2.6141 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 -5.7731 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -4.5560 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 -4.1914 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -4.9509 3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -6.3302 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 3 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END $$$$ pubchem_cid_103734474 OpenBabel06142619163D 33 34 0 0 1 0 0 0 0 0999 V2000 1.2389 -1.1238 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 0.0859 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -0.0140 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 0.0861 -0.7985 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5991 -1.0692 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -0.8202 -2.9671 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 -1.6805 -3.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 -3.0114 -3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -3.2212 -2.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 -4.4862 -2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 -5.5375 -3.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 -5.3274 -4.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 -4.0728 -4.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 -1.3169 -5.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 1.3988 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 -2.0626 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -1.0888 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 -1.1531 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 0.8416 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -0.9632 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.0288 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -1.0849 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -2.0179 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -2.4158 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 -4.6411 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 -6.5200 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -6.1412 -4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 -3.9363 -5.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -0.3365 -5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 -1.5948 -5.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 1.3401 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 2.2135 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 1.6649 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END $$$$ pubchem_cid_104920858 OpenBabel06142619163D 36 36 0 0 0 0 0 0 0 0999 V2000 1.1231 0.1338 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -0.1282 -0.2459 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 1.3969 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 1.4194 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 2.6851 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0653 2.7409 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5144 3.9862 2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9612 4.0596 2.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5785 5.0537 2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9701 6.2179 3.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8263 6.1008 4.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 7.2115 4.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9017 8.4458 4.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0880 8.5667 4.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6120 7.4649 3.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9426 5.0246 2.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 -0.7111 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 1.0478 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 0.1932 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 1.4233 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 2.2639 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3906 1.3720 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 0.5453 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 2.7264 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 3.5702 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4552 2.7446 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 1.8464 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0956 3.8645 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1026 4.8811 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 5.1456 4.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 7.1020 5.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4750 9.3069 5.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6019 9.5251 3.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5236 7.5934 2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2711 4.1211 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4805 5.4007 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END $$$$ pubchem_cid_118964289 OpenBabel06142619163D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.2387 -1.0943 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 -1.0161 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.1969 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 1.3348 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 1.2626 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 0.0464 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 -0.0203 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 -1.0433 -0.9155 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0955 1.0994 -0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 1.0523 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 -0.1015 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 -1.1793 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4024 -2.2926 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7338 -2.2990 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2963 -1.1990 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4996 -0.0900 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4847 -3.3843 1.5733 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9327 2.2443 0.4082 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 0.2670 0.8953 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 -2.0386 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -1.8840 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 2.2677 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 2.1485 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -1.7798 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -1.1769 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9873 -3.1611 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3426 -1.2220 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9314 0.7616 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ pubchem_cid_142030179 OpenBabel06142619163D 20 20 0 0 0 0 0 0 0 0999 V2000 1.0436 0.0532 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 0.0534 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -1.1437 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -1.1084 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 0.0958 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 1.3074 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 1.2673 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 2.4082 0.0580 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 2.6090 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 3.7637 0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 2.6683 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 -2.2576 0.0670 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -0.9661 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 0.5628 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 0.5603 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -2.1066 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 0.0522 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 3.6625 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 1.8836 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 3.5981 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ pubchem_cid_104295590 OpenBabel06142619163D 22 22 0 0 0 0 0 0 0 0999 V2000 1.1256 -0.0161 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 0.0325 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 1.2535 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 1.2842 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 0.0748 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 -1.1430 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -1.1544 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 -2.3327 0.0288 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 0.0487 -0.3816 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 2.6007 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 3.6898 -0.4759 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 4.8387 -0.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 2.6541 -0.5544 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 0.9859 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 -0.6009 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -0.4721 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 2.1870 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 -2.0744 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 5.5994 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9317 4.7494 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 1.8906 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1110 3.5663 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ pubchem_cid_144104037 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 1.2501 0.8644 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 0.3083 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 0.9921 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 1.5113 1.9428 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 1.0109 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 0.9679 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5546 0.9561 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2729 0.9826 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5835 1.0330 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 1.0535 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 1.0527 3.1721 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 0.9689 -1.5284 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.3253 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 1.8571 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 1.3029 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0741 0.9286 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3570 0.9662 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 1.0857 3.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ pubchem_cid_146637307 OpenBabel06142619173D 24 24 0 0 0 0 0 0 0 0999 V2000 1.3448 -1.0909 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 -1.8402 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -1.1891 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 0.1971 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 0.9451 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 0.3086 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 1.0444 0.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 0.8287 0.0287 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 -3.3318 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 -3.9012 -0.5649 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -5.3079 -0.5446 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -5.8625 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -5.2432 -1.5862 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -4.0598 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -1.6069 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 -1.7376 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 2.0254 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 2.0082 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 0.5799 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -6.9605 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 -4.2541 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -5.7003 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -3.7223 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -5.0319 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ pubchem_cid_132589115 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.9151 0.8107 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 1.4243 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 0.6431 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 -0.7401 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -1.3588 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0317 -0.5882 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -1.3121 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 -0.9006 0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 0.2477 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 1.2523 1.7218 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 -2.5705 -0.5274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -1.4979 0.0193 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 1.2337 0.0083 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 1.4595 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 2.5076 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -2.4443 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -2.8106 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 -2.9158 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ pubchem_cid_174766108 OpenBabel06142619173D 31 31 0 0 0 0 0 0 0 0999 V2000 5.8550 0.5437 -2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 0.2198 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 -0.7282 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 -1.0222 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 -2.0296 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 -1.7276 3.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -2.7737 3.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 -4.1023 3.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 -4.4174 2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -3.3863 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 -5.7515 2.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -0.3527 3.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2252 -0.1272 4.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 0.7520 3.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.2253 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1558 -0.3628 -2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7536 1.0267 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -0.2328 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 1.1523 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 -0.2846 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 -1.6621 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 -1.4141 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 -0.0975 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5389 -2.5707 4.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 -4.8868 4.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -3.6393 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7137 -6.3925 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -5.8912 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7638 -0.9874 4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 0.6446 3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7377 1.5519 3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END $$$$ pubchem_cid_118252578 OpenBabel06142619163D 31 31 0 0 0 0 0 0 0 0999 V2000 3.0753 1.5641 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 0.1713 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -0.0524 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 0.2232 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -0.9729 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 -0.7480 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -1.8009 -2.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -3.1242 -2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -3.3682 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -2.3088 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -4.2620 -3.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 -4.3781 -4.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -3.4699 -4.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 -3.0678 -5.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -5.3200 -3.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 2.3461 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 1.8332 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 1.6044 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 0.7717 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 -0.1130 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.9726 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.0330 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -0.7075 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 0.3962 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 0.2567 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -1.5453 -3.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -4.3734 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -2.5486 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6845 -3.1105 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -5.6052 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 -6.0974 -4.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 3 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ pubchem_cid_129800954 OpenBabel06142619163D 35 35 0 0 0 0 0 0 0 0999 V2000 3.0241 -1.1199 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 -1.9255 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 -1.2436 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 -1.0230 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 0.2493 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 0.2952 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -0.8892 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 -2.1273 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 -2.1889 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 1.5652 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 1.6824 -1.5811 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 2.6608 -0.3506 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 1.5165 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 2.2773 -2.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 1.5173 -3.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 -1.7058 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 -0.1967 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 -0.8570 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -2.0861 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 -2.9202 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -0.3268 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -1.8736 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3652 -0.8552 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2496 -3.0382 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8072 -3.1713 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 0.8321 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 2.4840 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 3.3380 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 2.1829 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 1.3186 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 2.5479 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 3.2232 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 0.5206 -3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 2.0655 -4.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 1.4123 -3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END $$$$ pubchem_cid_4227477 OpenBabel06142619163D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.9619 -0.0201 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 1.2024 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 1.2400 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 0.0246 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 -1.1975 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -1.2344 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -2.5610 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 -2.4470 -0.0209 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 -3.3120 -1.1266 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -3.3255 1.0472 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 -0.0035 -0.0624 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 2.5272 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 3.6865 -0.4134 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 3.6598 -1.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 2.5280 0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -0.0149 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 2.1210 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -2.1185 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 4.6017 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 1.6702 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 3.3491 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 12 13 2 3 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$ pubchem_cid_132589112 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 2.4199 0.1059 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 1.2794 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 1.2115 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -0.0307 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 -1.2292 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -1.1357 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -2.5900 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 -3.6932 -0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 -3.7626 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -3.8490 -1.9199 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 -2.7317 0.7606 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 0.0279 -0.1732 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 0.1516 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 2.2448 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 2.1357 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 -2.0203 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -1.9206 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -3.5783 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 3 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ pubchem_cid_102084807 OpenBabel06142619163D 18 18 0 0 0 0 0 0 0 0999 V2000 1.3459 -0.0093 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -0.0512 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.0142 0.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -1.3371 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -2.5038 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 -3.6773 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7029 -3.7176 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -2.5583 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -1.3717 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -4.7926 -0.9879 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 0.9902 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -0.7138 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -0.2679 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 1.8140 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -2.5348 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -4.6487 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 -2.5741 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -0.4691 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$