| ZINC04719096 |
| -OEChem-07141210583D |
|
|
| 30 31 0 0 0 0 0 0 0999 V2000 |
| -2.5063 0.0139 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1984 -0.7234 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0336 -0.0247 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1757 -0.7058 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2046 -2.0959 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3406 -3.0042 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1280 -4.3376 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3846 -4.4129 0.4535 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0274 -2.6994 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1518 -2.0188 0.3352 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0696 -5.3941 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3403 -5.1505 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2418 -6.1621 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9976 -7.0101 -0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6680 -6.6727 0.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6042 -2.5400 -0.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0908 1.4223 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1597 1.9955 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1780 2.1938 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9642 0.1177 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1749 -0.5450 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3258 1.0021 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0763 -0.1786 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7393 -6.8507 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3134 -7.3968 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7397 -1.5993 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3524 -3.1560 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3687 2.2045 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0603 3.2164 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0056 1.7175 -0.2160 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 10 2 0 0 0 0 |
| 2 3 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 23 1 0 0 0 0 |
| 5 9 2 0 0 0 0 |
| 5 6 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 11 1 0 0 0 0 |
| 8 9 1 0 0 0 0 |
| 9 10 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 |
| 13 14 3 0 0 0 0 |
| 15 24 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 |
| 17 18 2 0 0 0 0 |
| 17 19 1 0 0 0 0 |
| 19 28 1 0 0 0 0 |
| 19 29 1 0 0 0 0 |
| 19 30 1 0 0 0 0 |
| M END |
| $$$$ |
| ZINC01686502 |
| -OEChem-07141210583D |
|
|
| 39 41 0 1 0 0 0 0 0999 V2000 |
| -5.6301 2.5919 5.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0746 3.6834 4.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2765 3.5008 3.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0303 2.2118 2.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5979 1.1154 3.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3898 1.3113 4.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1767 2.0089 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8883 2.2981 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3228 1.9663 0.1786 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -2.3707 1.0315 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6589 1.4419 0.2819 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -4.5340 0.2382 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9926 -0.9151 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7962 -2.0178 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1394 -1.9703 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6797 -0.8188 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8770 0.2854 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3707 2.4350 -0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0013 1.2556 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0320 0.0497 0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2538 2.7402 5.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2657 4.6806 4.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8432 4.3537 2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4144 0.1155 3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8264 0.4633 5.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3169 2.7148 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4618 1.2264 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1273 -0.0148 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9424 -0.9534 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3741 -2.9173 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7667 -2.8327 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7291 -0.7817 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2991 1.1850 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1885 2.7305 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4995 3.8157 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8943 2.9656 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1392 1.9620 0.3633 O 0 5 0 0 0 0 0 0 0 0 0 0 |
| -1.1870 3.1962 -0.6216 N 0 3 0 0 0 0 0 0 0 0 0 0 |
| -2.0936 3.6767 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 6 2 0 0 0 0 |
| 1 2 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 7 1 0 0 0 0 |
| 5 6 1 0 0 0 0 |
| 5 24 1 0 0 0 0 |
| 6 25 1 0 0 0 0 |
| 7 11 1 0 0 0 0 |
| 7 8 2 0 0 0 0 |
| 8 9 1 0 0 0 0 |
| 8 26 1 0 0 0 0 |
| 9 10 1 0 0 0 0 |
| 9 19 1 0 0 0 0 |
| 9 38 1 0 0 0 0 |
| 10 11 1 0 0 0 0 |
| 10 27 1 0 0 0 0 |
| 10 28 1 0 0 0 0 |
| 11 12 1 0 0 0 0 |
| 11 18 1 0 0 0 0 |
| 12 17 2 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 |
| 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 33 1 0 0 0 0 |
| 18 34 1 0 0 0 0 |
| 19 20 2 0 0 0 0 |
| 19 37 1 0 0 0 0 |
| 35 38 1 0 0 0 0 |
| 36 38 1 0 0 0 0 |
| 38 39 1 0 0 0 0 |
| M CHG 2 37 -1 38 1 |
| M END |
| $$$$ |
| ZINC05722317 |
| -OEChem-07141210583D |
|
|
| 34 35 0 0 0 0 0 0 0999 V2000 |
| -4.6676 -0.5108 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7420 0.9927 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5984 1.6880 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6080 3.4472 0.1570 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1882 3.8180 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4341 5.0787 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6726 5.3754 -1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.6645 4.4138 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.4257 3.1542 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1861 2.8457 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9719 1.5700 -0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3721 1.0000 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3364 -0.0891 1.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1250 -0.7687 1.3333 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0871 -1.8901 2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1051 -2.3147 2.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2013 -2.6089 2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2182 -2.1849 1.7681 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2391 -3.7303 3.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1101 1.5263 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6846 -0.8273 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5206 -0.9416 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7438 -0.8510 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6586 5.8302 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8638 6.3581 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.6305 4.6469 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2056 2.4074 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7510 1.0538 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3127 -0.4300 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5731 -4.0691 3.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0786 -4.1987 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9425 1.0201 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2093 2.5981 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2657 1.3412 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 0 0 0 |
| 1 21 1 0 0 0 0 |
| 1 22 1 0 0 0 0 |
| 1 23 1 0 0 0 0 |
| 2 11 1 0 0 0 0 |
| 2 3 2 0 0 0 0 |
| 3 4 1 0 0 0 0 |
| 3 12 1 0 0 0 0 |
| 4 5 1 0 0 0 0 |
| 5 10 2 0 0 0 0 |
| 5 6 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 10 1 0 0 0 0 |
| 9 27 1 0 0 0 0 |
| 10 11 1 0 0 0 0 |
| 11 28 1 0 0 0 0 |
| 12 13 2 0 0 0 0 |
| 12 20 1 0 0 0 0 |
| 13 14 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 17 1 0 0 0 0 |
| 17 18 2 0 0 0 0 |
| 17 19 1 0 0 0 0 |
| 19 30 1 0 0 0 0 |
| 19 31 1 0 0 0 0 |
| 20 32 1 0 0 0 0 |
| 20 33 1 0 0 0 0 |
| 20 34 1 0 0 0 0 |
| M END |
| $$$$ |
|
|
