653975 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 45 46 47 48 49 8 7 7 7 7 7 6 6 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 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 23 24 24 25 12 13 7 8 9 14 15 16 11 14 41 15 18 26 10 27 28 12 29 30 13 31 32 11 33 34 35 36 37 38 39 40 17 20 18 21 19 42 22 20 23 26 24 43 25 44 45 46 47 25 48 49 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 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 45 46 47 48 49 -5.2397 -3.4883 1.4433 -0.5413 3.3704 4.398 -3.1164 -4.7495 -3.6078 -2.8961 -1.7987 -5.1235 -4.0078 0.4172 2.4948 1.6632 0.4396 2.8761 1.4916 2.4917 0.9473 3.4214 1.3489 1.5007 2.722 3.5429 -3.893 -2.2022 -4.6759 -5.5557 -4.3624 -2.6516 -3.8164 -2.593 -1.6906 -2.1167 -6.0932 -4.3874 -3.233 -4.1549 -0.3174 -0.2943 -0.0103 4.3664 1.3677 0.398 2.143 0.9631 3.1306 -0.7707 0.3262 0.1681 0.2046 0.3029 -3.2321 1.3428 -0.3269 0.9151 0.699 -0.3628 -1.374 -0.1618 -0.5004 -0.5207 1.5202 -1.8495 1.5595 -2.6034 -1.9527 2.6989 2.7916 -4.0988 3.9171 3.9661 -2.6583 2.1141 1.8547 -0.8601 0.4138 1.7125 1.3519 0.2906 1.4971 -0.7811 -1.1835 -1.8183 -2.1862 -0.9321 0.2862 1.1441 -2.4356 2.7023 2.832 -4.4117 -4.4215 -4.6473 4.8406 4.9237 2.0512 0.0941 -0.4472 -1.8283 0.7102 1.3387 -0.8879 -0.2832 1.435 -2.2582 -2.2346 0.7619 2.4394 -1.1538 0.1744 -0.1837 -1.1628 0.5063 -0.4884 0.1481 -0.4484 0.9111 -0.592 -0.0351 0.6287 0.8045 -0.9739 -0.5691 -1.2346 -0.3635 1.4347 1.7452 -2.6869 -2.9498 -3.2424 -1.5815 0.5151 0.8029 2.5367 3.4274 -2.1293 -1.7077 -0.9518 1.4441 -1.6421 -0.1533 -0.0777 -0.2362 0.9393 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009FA9700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.2044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.958 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18343584074982938932 10794284 68 17769968713276133048 11582403 64 16235543194494146301 11640471 11 17561364006501983381 12293681 4 17903068932875264305 12390115 104 17690841581225160452 12422481 6 17343774894740765046 12553582 1 18198330759370643998 12633257 1 18409175436921661235 12788726 201 17112396828370061527 13009979 54 17559649846109313702 13140716 1 18050831510849195496 13583140 156 18410571748117075197 14341114 328 17774454901031771379 14363568 33 18410853257517158676 14790565 3 18338789113897379420 14844126 61 16971067833140967290 14950920 106 18341343236252639891 14955137 171 18341051796830768670 15475509 8 17774459217600413852 18785283 64 18410574007006349190 20510252 161 17041455784575279476 20739085 24 18342734075379967662 21756936 100 17628923631641422744 21796203 349 18340498759698458810 23559900 14 17676488328876012261 23572383 38 17751361901379985587 23845131 108 18122336054521875175 3178227 256 18336835290065812792 3797600 57 17488195970460872723 38570 142 17914072033798466828 392239 28 17551806132737874435 4015057 19 18193533620451484893 469060 322 17902494219612756557 474 4 18272082859403011325 6523845 18 18192438691132086828 8988823 20 18411427224404221679 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.29 9.41 4.8 1.93 11.63 0.3 0.03 -1.42 -5.61 -7.89 -0.57 2.59 -0.22 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.146 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 31 12 25 28 3 15 26 18 16 24 8 1 19 10 27 9 4 21 32 30 22 13 17 5 23 11 7 20 6 29 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 11 0.37 12 0.28 13 0.28 14 0.07 15 0.14 16 -0.15 17 -0.15 18 0.23 19 -0.14 2 -0.81 20 0.11 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 0.49 3 0.33 4 -0.87 41 0.4 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.57 6 -0.56 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 cation 1 4 cation 1 4 donor 1 6 acceptor 3 3 5 15 cation 5 3 5 15 16 18 rings 6 1 2 8 9 12 13 rings 6 16 18 21 22 24 25 rings 6 3 14 15 17 19 20 rings 26 0 0 0 0 0 0 0 1 3