71542 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 50 51 52 53 8 8 7 7 6 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 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 23 24 24 24 25 25 25 13 43 22 24 7 9 11 18 20 6 8 10 26 9 12 27 8 13 28 29 30 31 32 11 33 34 35 36 15 37 38 14 39 16 17 40 41 42 18 19 20 44 21 22 45 46 23 47 23 48 25 49 50 51 52 53 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 5 6 8 10 26 3 1 6 5 9 12 27 3 1 7 3 8 13 28 3 1 13 1 7 14 39 3 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 50 51 52 53 0.7478 -2.9723 3.043 -2.8817 2.9492 3.1751 1.8106 1.6541 3.0777 4.1155 4.2113 2.2206 0.5584 -0.6712 2.5455 -1.7805 -0.6568 -2.8837 -1.8168 -1.7823 -3.9948 -2.941 -4.0311 -1.727 -1.9693 2.913 4.1978 1.9605 0.807 1.4666 3.9502 2.2174 5.0582 3.9539 4.289 5.1367 1.182 2.2938 0.4636 2.3788 3.5855 1.9041 1.5715 0.1773 -1.0044 -1.8379 -4.8618 -4.9155 -1.2854 -1.0284 -1.0337 -2.423 -2.6671 -1.6692 2.6264 -0.762 -2.7767 0.1078 1.2726 -1.2582 -0.6361 0.7204 -0.8795 -1.2613 2.4443 -1.0525 -1.6259 3.6028 -0.8354 -2.976 -1.4625 0.5389 -3.5 -0.681 1.2963 0.6853 3.3234 4.7581 0.4613 1.6454 -2.3401 0.0536 -1.4323 1.0603 1.1205 -0.4275 -1.7763 -2.3509 -0.8615 2.1433 2.7857 0.0027 3.357 3.9238 4.4581 -1.3172 -3.6257 1.0372 -4.5535 -1.1359 1.2638 3.2969 2.8916 5.3244 4.7986 5.2473 2.3883 0.4163 0.9334 -0.7508 -1.5164 -0.5257 0.2635 -1.142 0.9144 -1.3198 0.1679 -0.7453 1.1186 0.4602 0.1776 0.1579 0.165 -0.4582 0.4491 -0.4379 -0.7632 0.133 -0.4739 0.4031 -0.0151 -2.5522 -0.6826 0.1452 -1.2044 -1.8736 1.4882 1.4588 -1.6496 -1.93 0.2698 0.6017 -0.5803 -1.7846 1.3447 1.2301 0.0593 -0.0607 2.7669 0.4016 0.957 -0.6917 -1.239 -0.7267 1.4053 -0.3228 -0.0301 -1.011 0.6725 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001177600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.55 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 16827581514186953622 10498660 4 18411694405197170791 11513181 2 16686245882942749597 11640471 11 17967247611293411095 12156800 1 14141909176262525892 12173636 292 18340760434712326271 12422481 6 17179383505426174938 13122387 1 18265616476764568589 13140716 1 18335707190781922907 13583140 156 17603585201632563387 1361 2 15890808172851665295 13965767 371 17613424550473902120 14787075 74 17751647787018986379 15420108 30 17689697680571738586 17492 89 18265895937750095310 19930381 70 17114944946762585293 20775438 99 17554288748241230783 20905425 154 18125725840011387820 21524375 3 18115313267449153163 21857420 4 15832768055061248607 23227448 37 18339641269203369047 23352939 185 17767695219329590787 23557571 272 18129936913806069370 23559900 14 18271807964675063150 474 4 17459185347187115566 532947 4 16322030006294138655 57527585 103 17390809003930615120 5895379 119 18412261723248409224 7832392 63 18410011001202450746 9709674 26 18268997655550336078 9981440 41 17612869709919655488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 7.59 4.9 1.25 1.45 4.91 0.23 0.5 -1.83 -3.02 0.15 0.8 -0.46 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1064.018 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 28 71 73 65 58 24 55 61 51 52 33 67 46 56 59 69 44 38 70 50 7 25 63 43 31 29 11 47 35 10 48 66 26 5 39 68 6 23 27 64 57 60 41 14 2 49 53 4 36 16 21 62 34 18 45 22 72 12 17 8 40 19 30 3 37 13 15 20 54 9 32 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 11 0.27 13 0.42 14 -0.14 17 -0.15 18 0.31 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.81 4 -0.62 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 7 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 9 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 cation 1 4 acceptor 6 16 18 19 21 22 23 rings 6 4 14 16 17 18 20 rings 8 3 5 6 7 8 9 10 11 rings 25 4 0 4 0 0 0 0 1 1