66632163 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 8 8 7 7 7 7 6 6 6 6 6 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 2 2 3 3 3 4 5 5 6 7 7 7 8 8 9 10 11 12 12 13 14 14 15 16 16 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 15 21 17 26 4 9 18 10 11 13 32 8 9 10 11 12 13 14 16 15 33 34 19 20 17 17 35 36 37 38 22 39 23 40 25 41 42 24 43 24 44 32 27 28 45 46 47 29 48 30 49 31 50 31 51 52 1 1 1 1 1 1 1 2 1 2 3 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 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 50 51 52 1.9621 1.3566 -4.7953 -4.1505 -3.231 1.8079 -2.712 -1.6488 -3.9889 -2.8847 -1.9753 -0.3265 -4.2531 -1.8921 0.6844 -0.9369 0.379 -6.2193 -1.2084 -1.6157 2.3452 -0.2482 -0.6555 0.0282 3.8188 2.0355 4.2865 4.7211 5.6565 6.0911 6.5588 1.0103 -0.1075 -5.2364 -1.1502 -6.7039 -6.5973 -6.3977 -1.4115 -2.1393 1.8225 2.109 0.2768 -0.4509 2.7897 1.3342 2.5379 3.5937 4.3692 6.0207 6.7938 7.6255 -1.3751 -4.0849 0.164 1.3407 -3.1436 5.9054 -0.4135 -1.3178 -0.9227 0.987 -2.6919 -0.8736 -2.2797 2.0258 -1.8026 -3.5905 -3.1599 0.1514 2.4681 2.5886 -0.1603 3.4735 3.5938 4.0364 -0.1979 -4.5882 -0.7168 0.2861 -0.752 0.2507 -0.2682 5.0678 0.1849 -2.7064 -4.6585 -0.4048 1.177 -0.3309 2.0387 2.2541 -0.0121 0.6891 3.8075 4.0226 -5.3056 -5.1019 -3.7775 -1.0998 0.691 -1.1569 0.6269 -0.2959 -0.7785 -0.8149 0.4524 0.4022 0.0173 -0.3867 0.0676 -0.1599 0.2595 0.1683 -0.1739 -0.363 0.2355 0.051 -0.5829 -0.397 -0.5999 0.6954 1.1835 -1.1949 -0.1359 1.0699 -1.3084 -0.176 0.1446 0.3338 1.3518 -0.8027 1.612 -0.5428 0.6647 -0.2923 -0.3821 0.3819 -0.4159 -0.1109 0.7152 1.6596 2.1618 -2.0874 0.8193 -0.7892 1.9617 -2.2866 -0.0008 0.9991 0.871 2.0965 -1.7478 2.5517 -1.2805 0.867 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F8B9E300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.9026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18197776596925578175 100830 39 18338513020803879616 10256941 240 17612563672199883244 10670039 82 18338528443757217926 10675989 125 17182488504925821109 1100329 8 18339648957173775077 11513181 2 17554899032796677452 12156800 1 15837383658661335792 12788726 201 18333447656133220266 13140716 1 18123202453005704155 13402501 40 18201717349398771496 13773456 30 17613702735637916236 14068700 675 18057874939492460151 14117953 113 18411703149497612157 14466204 15 18411699911007998010 14784336 7 17975390710732384578 15001296 14 18261679298104488380 15320467 1 18411140229730378164 15961568 22 18411982429645852886 16728300 4 17752745962579533298 18336668 15 18186805819773869365 19319366 153 17822007653635860426 19611394 137 18042985335448789963 20642791 178 18264224654606154757 21033648 29 17774992544737685586 21796203 349 17975171825944099392 22113638 7 18411418457379211548 22311459 1 18411139143546276667 24771293 8 18272938172961397121 25019877 29 17275103963476728871 3504750 166 18269815598377889222 4409770 3 18116133498897176405 469060 322 18340218400843708352 474144 1 17896056480031934004 9961470 85 17689991242082740316 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.88 11.36 7.1 1.08 10 6.06 0.13 -3.2 3.5 0.32 -1.36 0.67 0.32 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1403.535 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 6 7 5 20 10 21 11 4 17 3 19 2 13 15 16 18 14 9 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 0.23 11 0.31 12 -0.15 13 0.16 14 0.05 15 0.08 16 -0.15 17 0.08 18 0.26 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.15 23 -0.15 24 0.07 25 -0.14 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 0.31 30 -0.15 31 -0.15 32 0.48 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.71 40 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.56 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 4 7 9 10 rings 6 14 19 20 22 23 24 rings 6 25 27 28 29 30 31 rings 6 5 7 8 9 11 13 rings 6 8 11 12 15 16 17 rings 32 0 0 0 0 0 0 0 1 1