32014 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 15 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 6 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 21 23 20 4 5 7 8 15 17 14 18 16 30 31 17 19 20 20 21 19 23 22 23 22 33 34 15 16 24 18 25 17 26 27 28 29 21 22 32 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 14 4 16 15 24 2 1 15 3 14 18 25 1 1 16 6 17 14 26 2 1 17 3 9 16 27 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 -2.5502 4.0745 0.5695 3.0744 3.8478 1.6739 3.4187 5.5082 -1.3771 -3.5344 -0.9793 -3.0003 -5.0721 1.7892 1.902 0.9055 -0.0472 2.5268 -1.7465 -2.4864 -3.0862 -3.7149 -1.6961 1.2595 2.537 0.4123 -0.1775 1.9463 2.5903 1.0574 2.4935 -1.1544 -5.6075 -5.5059 -3.6706 0.7614 -0.6554 -0.4446 0.9615 -2.8174 2.088 0.5454 -1.027 -1.0131 1.3633 2.6385 1.5896 -0.4165 -0.4203 -1.6214 -1.5333 0.8718 0.2879 -1.7686 0.2744 1.5088 2.4976 0.4746 -1.253 -1.6127 -2.5004 1.7508 0.8828 -3.5646 2.3308 3.4221 0.7482 2.4983 -0.1468 -0.5382 1.5598 -0.9792 1.0587 -0.538 -1.195 -0.9306 0.2383 -0.3311 0.4126 -0.0834 -0.6605 -0.4009 1.1093 -0.6286 0.579 1.5951 0.1791 -0.077 -0.1747 -0.3043 0.2563 -0.7567 1.4438 -1.6051 1.075 1.2964 2.6877 -0.6241 -0.9802 0.4254 -0.8268 -0.7492 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007D0E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5763 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17988637484798796937 10411042 1 17762056936228866127 10498660 4 18411415115947584369 10646746 165 18412823599364976432 10759866 29 18260544490034151034 11640471 11 17748829596286145285 12173636 292 18339633426846339581 12236239 1 17676483960630436624 12403259 226 18057324096766782042 12403259 415 18059014003341806352 12553582 1 18194113256242366491 12788726 201 17898850416119031258 13140716 1 17978788236300583803 14739800 52 17974556199113974360 14787075 74 17461442704820617483 14790565 3 18269280050336727249 16945 1 18411976988175340483 17357779 13 17770762800815022767 18186145 218 17703513280788257482 20510252 161 18342173337498208507 20715895 44 17609474057262925157 20739085 24 15177015459017232689 20871999 31 18341888624047838207 22182313 1 17843109561577544210 22393880 68 18343026588486394262 23114952 82 17916031152722355254 23227448 37 18335985345817654645 23402539 116 18410007780182570918 23557571 272 18270969045470849071 23559900 14 18341894061376201446 2748010 2 17837752775777387603 2838139 119 17898302847203100324 3472631 163 18259985976682005733 350125 39 18122343471861576819 4028521 119 18411699872337117165 474 4 17821454547140962540 56616090 163 18413111640882608359 633830 44 17313392244622814102 7097593 13 17899948592027607858 7808743 9 18407760339238899636 9981440 41 18333732450761130290 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423 8.62 3.31 1.11 4.31 1.46 -0.25 -3.91 2.41 -3.54 0.39 1.09 -0.11 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.636 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 2 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.06 10 -0.57 11 -0.57 12 -0.62 13 -0.9 14 0.28 15 0.28 16 0.28 17 0.54 18 0.28 19 0.11 2 1.51 20 0.24 21 0.23 22 0.41 23 0.47 3 -0.56 30 0.4 31 0.5 32 0.15 33 0.4 34 0.4 4 -0.55 5 -0.55 6 -0.68 7 -0.77 8 -0.7 9 0.05 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 15 1 1 hydrophobe 1 13 cation 1 13 donor 1 3 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 11 12 23 cation 3 9 10 20 cation 3 9 11 19 cation 5 3 14 15 16 17 rings 5 9 10 19 20 21 rings 6 11 12 19 21 22 23 rings 6 2 4 5 14 15 18 rings 23 4 4 0 0 0 0 0 1 3