60159689 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 8 7 7 7 7 7 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 2 2 2 3 4 4 4 5 6 6 6 7 7 8 8 10 10 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 9 3 7 9 11 5 10 25 8 11 36 37 13 14 9 11 12 15 16 17 18 23 19 24 20 26 21 27 28 29 30 22 32 22 33 21 31 34 35 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 5 -1 4 8 11 9 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 0.4668 2.129 2.1107 -1.8227 -1.288 0.3733 3.3001 0.0008 0.8711 -3.2244 0.8773 -3.7859 3.2436 4.5352 -4.0493 -5.1724 -2.9255 4.4224 5.714 -5.4359 -5.9975 5.6576 2.3392 4.6135 -1.2583 -3.6495 -5.6269 -2.2933 -2.2955 -3.5238 -6.0788 4.3804 6.676 -7.0771 6.5754 -0.6259 0.9845 -1.1184 0.5967 1.9951 -0.0069 1.225 3.6717 -0.1442 1.2172 0.0202 -0.1799 2.4089 -1.4567 -1.5379 0.5038 0.9448 -1.6088 -2.6783 -2.2837 -0.2419 0.7928 -0.484 -1.6357 -2.1273 1.5876 -0.8441 1.9552 -2.596 -2.7062 -2.7034 -3.5962 1.6683 -3.3692 0.2622 -0.6023 -2.2163 3.8475 4.4812 -0.0038 -0.0005 0.0005 -0.0003 0.0001 0.0027 -0.0004 0 -0.0017 -0.0002 0.0004 0.0015 -0.0015 0.0011 -0.002 0.0014 0.0045 -0.0011 0.0015 -0.0021 -0.0004 0.0005 -0.0025 0.0019 0.0022 -0.0035 0.0029 -0.8892 0.8998 0.0051 -0.0036 -0.0019 0.0026 -0.0004 0.0008 0.0033 0.004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F6C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.7274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17557121098842858519 11045515 52 18113900420941243804 11405975 8 18341899649181193409 12107183 9 17836088866459792131 12236239 1 17988925574114599921 12516196 113 18413387635639123056 12553582 1 18336530647455083171 12555020 224 18410282632694588975 12788726 201 18189050893942900376 12916748 109 9079112276122237090 13402501 40 18410012121909807951 13685833 64 18408045121872996507 13740256 8 18409731767839784095 13862211 1 18409446960390737322 14251764 18 18272656749329011019 14341114 176 18411985792873816161 14420673 8 18409170983009478523 14866123 147 17908989807560151337 15042514 8 18196091041168106004 15183329 4 18408039589760037779 15196674 1 18410574002410701447 15352361 1 18410856551060417474 15927050 60 17766558333043747140 16087824 20 18338237042763569181 17492 89 18121499326426722067 17857418 61 18412262843728464631 19141452 34 18413388743835845399 200 152 18201719552759237659 20028762 73 18131066073614890583 20403669 9 18413112736067802534 21065198 57 18266741462433421721 21267235 1 18410863152472838579 21279426 13 18264487291418260663 21478907 32 18265332807322761544 221357 26 18334571352558062597 221490 88 18191310583384576611 22950370 63 18410294696545189790 23402539 116 18342453725167828015 23522609 53 18121250681589548709 23559900 14 18340197605155236721 23622692 118 18058156414437574431 3004659 81 18186240615553213886 314194 84 18412826918879051374 335352 9 18410573973068487381 3421961 26 18340766035207586624 4073 2 18114748251495104658 4214541 1 18410573990137521381 4325135 7 18260270755068471318 46194498 28 17458625674077450972 465052 167 18272654537062313654 5104073 3 18272096049737922033 5283173 99 18043243557145200124 559249 180 18411135810530511019 59755656 215 18337957783884475494 8863177 126 17896897645272091155 9709674 26 18191588768965166067 9971528 1 18410850001251615704 9981440 41 17257085394818090417 999808 66 17895489093757292339 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 421.98 14.27 2.88 0.59 2.18 1.15 0 -7.2 0 -0.51 0 0.01 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 922.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 35 33 37 18 20 22 36 9 28 26 10 34 8 32 25 4 19 5 17 30 12 31 24 16 27 11 29 14 13 7 15 23 21 2 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.1 11 0.5 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 3 -0.51 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 4 -0.46 5 -0.49 6 -0.85 7 0.12 8 0.45 9 0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 4 donor 1 5 acceptor 1 6 donor 3 3 6 11 cation 5 2 3 8 9 11 rings 6 10 12 15 16 20 21 rings 6 7 13 14 18 19 22 rings 22 0 0 0 1 1 0 0 1 7