92834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 12 20 4 5 10 21 6 11 22 7 12 16 8 9 23 8 24 25 26 27 15 17 28 13 29 30 14 31 32 13 33 34 15 35 36 19 37 38 39 18 40 41 20 42 43 20 44 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 4 5 10 21 1 1 4 3 6 11 22 1 1 5 3 12 7 16 2 1 6 4 9 8 23 2 1 9 6 17 15 28 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 4.8721 -5.6738 1.9407 0.5424 2.686 -0.2786 1.9383 0.472 -1.7117 2.9424 -0.1845 4.0395 4.2504 -1.5715 -2.3935 2.9144 -2.5483 -4.0291 -3.666 -4.541 1.8038 0.6169 -0.3876 1.9652 2.4281 0.4314 -0.0368 -1.6243 2.6765 3.0342 0.3853 -0.269 4.3742 5.1152 -1.4693 -2.0763 3.4857 1.9815 3.4954 -2.416 -2.1966 -4.5815 -4.2214 -4.1203 1.1362 0.0431 -0.6785 -0.7713 0.5835 0.4697 1.7996 1.801 0.4558 -1.8079 -2.0582 0.2884 -1.2052 -2.115 -0.8872 0.6939 1.6251 1.4817 -1.0205 0.1658 -0.6098 -0.7648 0.3939 1.8066 2.7281 2.03 2.6267 0.5887 -2.716 -2.0738 -2.9355 -2.1191 -1.4163 -1.5524 -2.199 -3.0284 1.6012 0.7448 -0.145 1.6872 2.5747 2.2937 1.528 -1.9909 -0.7105 -0.7593 -0.2791 0.3316 0.2029 -0.1336 -0.3331 0.1368 0.4802 -0.0664 -0.0741 -0.4177 -0.6008 0.5572 0.252 1.7217 -0.0788 0.226 -0.1556 -0.2993 -1.3725 1.4261 -1.2271 -1.4307 -0.0152 1.2083 -0.3737 1.5678 -0.6162 0.9921 0.2527 -1.1666 -1.6669 -0.0315 1.6468 0.2198 1.9532 2.2892 2.1192 -1.1675 0.3404 -0.2591 1.3032 -0.3234 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00016AA200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.5246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.547 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17918278666316700712 10498660 4 18261390001369787445 10608611 8 18339923817742574928 10616163 171 18339366386643066734 10967382 1 18410013208483195138 11132069 177 18410567397009268353 11471102 20 18410856559972196502 11578080 2 16771532139302638203 12011746 2 18412548708340957302 12236239 1 17917713487781693577 12403259 226 18412539938244942697 12403259 415 18413383233572419105 13140716 1 18120647200044598680 13571099 22 18343024388987910402 13862211 1 18338232657242964922 14178342 30 18124013883707275426 14790565 3 18194695769434314929 15099037 51 18409449189383623527 15196674 1 18410577262232636007 15375358 24 18411983585171033130 15536298 74 18343580733118106691 1601671 61 18334859428688744540 16752209 62 18336542737898739337 16945 1 18266741466190533346 17349148 13 18342453738347992433 18186145 218 18410288073800597365 19591789 44 18193276286683896087 19862831 5 18410294700671494979 200 152 17704071794077164001 20645477 70 18272654502544488686 21029758 11 18342739624082361209 21267235 1 18411709759283423119 21279426 13 18267023843010006775 21637258 2 15553900888652068180 221357 26 18343298150593974997 221490 88 18265340675486518099 23402539 116 18343298128543846373 23402655 69 18342740714787510255 23557571 272 18269283524479641663 23558518 356 17536876941768788954 23559900 14 18341893026093826328 2748010 2 18412269432250559630 2871803 45 18408885105289745750 296302 2 17748828535408104683 3004659 81 18261676983190715302 3286 77 17560795486044297802 335352 9 18338239241200723430 34934 24 18409726309527343954 350125 39 18410860941329858113 351380 180 18413105061324793039 3545911 37 18410577305187564221 4028521 119 18334289851795665479 4214541 1 18411983525046960581 4280585 95 17265546746637303350 474 4 16662063632486756452 495365 180 17561070437081938290 4990 188 17988366979115507750 5104073 3 18410577266517093715 59755656 215 18336543803688763469 633830 44 17967252000765564955 69090 78 18343580746293353815 7495541 125 14907601459369603303 9709674 26 18339081609005238931 9981440 41 17471010749368580800 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.85 9.6 2.15 0.89 3.84 0.31 0.23 -0.98 -2 -0.13 0.04 -0.46 -0.09 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 863.574 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.57 12 0.45 13 0.06 14 0.14 15 -0.28 18 0.06 19 -0.14 2 -0.57 20 0.49 44 0.15 5 0.06 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 5 3 5 10 12 13 rings 6 3 4 5 6 7 8 rings 6 4 6 9 11 14 15 rings 6 9 15 17 18 19 20 rings 20 5 5 0 0 0 0 0 1 16