69749485 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 18 17 12 12 14 30 13 33 34 6 7 11 12 9 19 20 10 21 22 9 10 13 23 24 25 26 27 14 15 28 29 16 17 31 18 32 18 35 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 2 1 1 1 1 2 1 2 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 4.1531 -1.1988 1.1132 -5.1742 -0.2389 -0.8424 -0.9645 -3.025 -2.3671 -2.4874 1.2458 -0.2222 -4.5449 1.9742 1.9043 3.3536 3.3012 4.0199 -0.4227 -0.5711 -0.7069 -0.6287 -2.7713 -2.6648 -2.7244 -2.9068 -2.7917 -4.9249 -4.8311 1.4251 1.3448 3.9043 -4.9443 -6.1873 5.1062 -2.7736 2.5456 2.213 -1.307 0.2543 -0.1937 -0.3559 -0.7978 -0.0888 -0.2482 -0.0558 1.8109 -0.6562 1.1258 -1.2738 1.1514 -1.2768 -0.0736 0.3936 -1.2391 -1.4197 0.1202 -1.8659 0.9663 -0.5292 -0.7969 0.7979 -1.1012 0.4018 3.174 -2.2001 2.0813 -2.3 -1.2482 -0.0846 -0.0457 0.0376 0.1266 0.8121 -0.0624 -1.4039 1.1483 -0.2626 -1.4505 1.0623 -0.011 0.0374 -0.3263 0.0988 -0.0569 0.1663 0.0095 0.1203 -2.2312 -1.6033 1.2393 2.079 -0.32 -1.472 -2.3895 1.9138 1.1879 -1.2529 -0.3313 0.2025 -0.1426 0.2516 0.8118 0.7194 0.1713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04284AED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.1589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.613 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18410292488979524420 11471102 20 18337387248590963092 12032990 46 18408322172463446038 12236239 1 17632581590524734747 12553582 1 18271798030267930198 13134695 92 18272083955026210761 13140716 1 17981033434617568728 13296908 3 18338511941965293550 13544653 18 18261118464910294403 13581323 91 16487257681259019199 13583140 156 14619944873516112114 14115302 16 17676497171559741327 14252887 29 18409167744260687610 15375462 189 17988920102268177616 15375462 478 17989212564029811233 15848702 151 18410857668190017755 16945 1 18339639044573976084 1813 80 18201170866508192868 18186145 218 17677040257405249013 18785283 64 17827076517476706237 200 152 18411976957762195250 20645477 70 18334855030452472130 20871998 22 18412545392557606708 21267235 1 18412833477731897358 21296965 67 18411134723265416729 21501502 16 18339085869913450960 221490 88 18338232666175297254 23175994 123 18187367636304031093 23184049 59 18201721777515406279 23526113 38 18040715900218967569 23557571 272 17168136849740062844 23559900 14 18262791870532177690 2748010 2 18268699525123292924 2871803 45 18261391118187754874 312423 11 18339934710122385990 3323516 105 18187359939337761635 33824 294 18409447020657501122 465052 167 18271533073682971703 474 4 17628343085217559504 4990 188 17749383789160102163 5104073 3 18198615550214750498 76465 3 18337106740451749914 77492 1 17632578296290028582 83771 10 18410573980867033367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.47 8.21 2.24 1.02 3.13 0.33 0.13 -5.38 -0.67 -1.77 -0.1 0.81 -0.14 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 762.139 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 11 -0.14 12 0.57 13 0.27 14 0.12 15 -0.15 16 -0.15 17 0.18 18 -0.15 2 -0.57 3 -0.55 30 0.37 31 0.15 32 0.15 33 0.36 34 0.36 35 0.15 4 -0.99 5 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 3 5 11 12 14 rings 6 11 14 15 16 17 18 rings 6 5 6 7 8 9 10 rings 18 0 0 0 0 0 0 0 1 2