67684522 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 8 8 8 8 8 7 7 7 7 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 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 18 18 18 12 13 10 26 11 25 14 27 15 7 13 15 16 15 17 17 31 32 11 12 19 13 20 14 21 22 23 24 17 18 28 29 30 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 12 19 3 1 11 3 10 13 20 3 1 12 1 10 14 21 1 1 13 1 6 11 22 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 1.5658 1.4041 2.3037 3.36 -1.5932 -0.5685 -0.6718 -2.95 -4.3084 2.2352 1.4205 2.6625 0.7709 2.9931 -1.7042 -1.8466 -3.086 -1.9873 3.1008 0.6967 3.5099 0.7596 2.1239 3.8229 1.7618 1.1111 3.5695 -2.5659 -2.4871 -1.0018 -4.4187 -5.1609 0.0118 -0.6714 2.5813 -2.0854 2.5892 0.5818 -0.7398 0.8466 -0.9928 0.2698 1.4882 -0.2609 1.0724 -1.7416 1.3958 -1.2431 -0.4054 -2.6964 0.4884 1.7889 0.3203 1.8951 -2.3532 -1.9812 3.3376 -0.2625 -3.0349 -3.2106 -2.7964 -3.1668 -1.9719 -0.4502 -1.063 1.8569 0.5745 -1.5498 -0.7563 -0.328 -0.0082 -0.28 0.2204 1.1895 0.8078 -0.1736 -0.5083 -0.2234 -0.4681 0.1665 0.0243 0.5189 1.8226 1.5723 -0.5593 -1.2317 0.0388 0.4483 0.2913 2.6891 -1.5521 -0.2532 1.4861 0.5865 0.4584 0.1305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0408C8AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.4725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.039 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12382932 28 18118675767343425449 12524768 44 18266451182372964077 12553582 1 17469896935668487755 14252887 29 18264496263752505099 14648413 74 18341889710315893664 15219456 202 18343576356710183184 15375462 175 18261108513566034667 16752209 62 18114453462583733367 16945 1 18335125471578675377 17804303 29 18338240370840380103 17990270 104 18341606032004849992 19049666 15 18199178499614380488 20510252 161 18411978049143181929 20645477 70 18339913913848755367 20871999 31 18265626381274976006 21197605 99 12854851059063036938 22721475 48 18412268328301409926 22802520 49 18338243750948097539 23184049 29 18335129921180631241 232386 152 17969201387937645962 2334 1 18046626982278373939 23388829 49 17260737968265989431 23526113 38 17912916185036358582 23559900 14 18411135857226570876 2748010 2 18263080079764511327 31174 14 18201997771987447945 3286 77 17131826577986987267 34934 24 18119521291996220517 598444 67 18266744588811099159 7364860 26 18341613775920828308 74978 22 18409727352755919633 81228 2 18261109707909840721 8809292 202 18340210665538646126 9709674 26 18411697733470024375 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 321.16 5.79 2.64 1.13 2.21 0.07 -0.15 -2.22 0.32 -0.18 0.2 -0.9 -0.19 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 673.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 27 30 22 4 11 6 17 23 25 28 7 20 3 21 24 18 29 8 16 10 2 14 12 26 19 9 13 5 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.58 14 0.28 15 0.84 16 0.39 17 0.5 18 0.06 2 -0.68 25 0.4 26 0.4 27 0.4 3 -0.68 31 0.4 32 0.4 4 -0.68 5 -0.57 6 -0.3 7 -0.51 8 -0.66 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 12 13 rings 6 6 7 8 15 16 17 rings 18 4 2 2 0 0 0 0 1 3