|
|
| RDKit 3D |
|
|
| 74 76 0 0 0 0 0 0 0 0999 V2000 |
| -4.1369 10.5215 22.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6576 9.8201 21.6267 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8154 9.0378 23.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8547 7.5103 23.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0548 6.8533 22.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -4.3373 7.5012 22.7535 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -3.1466 5.3741 22.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5327 4.8905 23.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9470 4.6717 21.8987 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0936 3.2212 22.0113 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -5.4421 2.7684 21.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5621 1.2891 21.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7075 0.5501 20.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1034 -0.7492 20.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2886 -0.8797 21.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0913 -2.0073 21.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2382 -1.8354 21.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.5954 -0.5791 22.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7890 0.5429 22.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6135 0.3942 21.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8621 2.6223 21.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3208 3.2410 20.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4280 1.4328 21.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2671 0.7357 21.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.4032 0.1067 22.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5648 1.0392 22.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9389 1.0373 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0320 2.4637 23.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6247 -0.3098 20.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4257 -1.5150 20.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1349 0.1758 18.9101 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5126 -0.6754 17.7673 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -4.0364 -0.8497 17.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6234 -2.2394 17.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7036 -3.1237 16.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0437 -3.0730 18.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9822 -0.0510 16.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2915 0.9682 16.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3169 -0.6671 15.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8958 -0.1844 14.0323 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.5310 0.5024 14.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1587 1.4372 12.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2042 0.6969 11.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0762 2.6494 12.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8657 -1.2554 12.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3143 -2.3402 13.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4564 -0.9284 11.7682 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4971 -1.8170 10.5831 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -1.1021 -2.3885 10.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3694 -3.2086 11.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3559 -4.4395 10.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5638 -2.3787 12.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5392 -2.9433 10.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6819 -2.7417 10.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1141 -4.1202 11.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9075 -5.3197 11.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -5.1414 -5.0409 12.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9700 -6.2537 12.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6465 -7.5117 11.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4368 -8.5887 12.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5768 -8.4625 13.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9303 -7.2221 13.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1335 -6.1222 13.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2134 -5.9269 9.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3046 -6.4481 9.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4766 -5.8670 9.4553 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8965 -6.4356 8.1854 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -7.4250 -6.6255 8.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.1718 -7.5094 9.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3647 -6.7890 10.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.5415 -7.8504 8.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4810 -5.4447 7.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1283 -5.3480 6.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5148 -4.6771 7.2293 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 5 6 1 1 |
| 5 7 1 0 |
| 5 4 1 0 |
| 7 8 2 0 |
| 7 9 1 0 |
| 4 3 1 0 |
| 3 2 1 0 |
| 2 1 1 0 |
| 9 10 1 0 |
| 10 21 1 0 |
| 10 11 1 6 |
| 21 22 2 0 |
| 21 23 1 0 |
| 11 12 1 0 |
| 12 13 2 0 |
| 12 20 1 0 |
| 13 14 1 0 |
| 20 15 2 0 |
| 20 19 1 0 |
| 14 15 1 0 |
| 15 16 1 0 |
| 19 18 2 0 |
| 16 17 2 0 |
| 18 17 1 0 |
| 23 24 1 0 |
| 24 29 1 0 |
| 24 25 1 1 |
| 29 30 2 0 |
| 29 31 1 0 |
| 25 26 1 0 |
| 26 27 1 0 |
| 26 28 1 0 |
| 31 32 1 0 |
| 32 37 1 0 |
| 32 33 1 6 |
| 37 38 2 0 |
| 37 39 1 0 |
| 33 34 1 0 |
| 34 35 1 0 |
| 34 36 1 0 |
| 39 40 1 0 |
| 40 45 1 0 |
| 40 41 1 1 |
| 45 46 2 0 |
| 45 47 1 0 |
| 41 42 1 0 |
| 42 43 1 0 |
| 42 44 1 0 |
| 47 48 1 0 |
| 48 53 1 0 |
| 48 49 1 1 |
| 53 54 2 0 |
| 53 55 1 0 |
| 49 50 1 0 |
| 50 51 1 0 |
| 50 52 1 0 |
| 55 56 1 0 |
| 56 64 1 0 |
| 56 57 1 6 |
| 64 65 2 0 |
| 64 66 1 0 |
| 57 58 1 0 |
| 58 59 2 0 |
| 58 63 1 0 |
| 59 60 1 0 |
| 63 62 2 0 |
| 60 61 2 0 |
| 62 61 1 0 |
| 66 67 1 0 |
| 67 72 1 0 |
| 67 68 1 1 |
| 72 74 1 0 |
| 72 73 2 0 |
| 68 69 1 0 |
| 69 70 1 0 |
| 69 71 1 0 |
| M CHG 2 6 1 74 -1 |
| M END |
| $$$$ |
|
|
