60659625 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 8 8 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 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 10 10 11 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 15 21 12 6 12 23 7 8 24 7 11 7 9 22 11 14 25 26 27 12 13 28 29 16 15 30 31 17 32 19 18 33 18 34 35 20 36 21 37 38 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 6 3 7 9 22 3 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 2.0046 3.363 1.6885 -1.4283 -1.3325 0.6189 -0.7162 -2.5808 0.6129 3.9099 -2.4974 2.9868 3.9679 -3.6562 2.6144 -3.5399 -4.6849 -4.6299 1.8267 0.6579 0.8147 0.8286 1.4811 -1.1568 1.5679 -0.1819 0.4468 3.6007 4.9115 4.3402 4.6676 -3.6966 -3.5063 -5.5432 -5.4447 2.0626 -0.1935 0.2027 -1.9254 2.0265 1.1896 0.9656 0.9491 2.0118 1.3065 0.3468 3.3774 0.299 0.3489 1.2702 -1.063 -0.1978 -1.7239 -0.2222 -0.7618 -0.7749 -2.1884 -2.7089 -2.5251 2.1871 0.5645 1.1364 3.8949 4.0144 3.2793 0.1953 0.745 -0.9455 -1.7177 -0.1866 -0.2375 -1.1983 -1.2207 -2.1556 -3.1589 -2.7515 -1.0708 1.0001 -0.3734 1.1532 -1.0674 0.1413 0.037 0.7416 -0.5427 -0.6054 -0.648 0.1086 0.0839 1.4443 0.1269 -1.3974 0.6826 -0.7131 1.1544 0.5494 -0.805 1.205 -1.1473 2.1124 -0.4019 -0.1393 -1.6218 -1.6527 -0.6207 1.1087 -0.4475 2.5276 -2.4821 1.1873 -1.2778 2.2084 1.0388 -1.6658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039D97A900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.1093 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12553582 1 18411703157870917597 12592029 89 18262793090186741355 12596599 1 17772766969514072634 12596602 18 17417815105843236755 12778500 126 16127275298230373851 13140716 1 17977946009739696400 13464513 79 18413673504610191406 14178342 30 18054219926581601808 14251717 144 18410572898625107939 14251757 17 17608911120041126309 14848160 33 18333727988147528395 15635459 17 18333733498574732051 17138139 8 17195422528090489759 17492 54 18334867146945104358 17818456 19 17772485495212940281 20645477 70 18340194237621107101 21197605 99 17833279992557028275 2255824 54 18268435813530334533 23559900 14 17168140079418565754 2871803 45 18408603634808475532 3323516 105 18334012813309239899 33824 294 18410007775634525792 463206 1 18268424806103784639 59682541 52 18121468355849314863 6287921 2 17632022931265306879 6443956 14 18408606941886392365 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 8.24 3.18 1.23 4.72 0.37 -0.04 -1.73 -0.13 -2.81 0.03 0.74 -0.19 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 874.338 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 57 87 144 30 88 43 36 122 109 146 56 32 59 132 78 25 147 115 54 35 65 92 113 7 116 134 98 64 117 148 44 22 84 119 16 68 6 41 95 48 136 70 149 127 90 28 102 62 4 140 26 120 143 80 38 27 111 139 103 18 124 3 123 61 93 142 46 138 34 130 33 118 73 5 53 82 121 108 75 2 21 114 66 37 14 145 83 107 8 12 89 133 20 63 125 74 51 47 79 9 137 86 106 128 11 99 101 67 13 19 72 29 81 112 23 17 71 76 15 45 10 42 69 77 24 58 94 50 40 141 104 39 96 105 55 126 91 135 129 60 49 31 85 100 131 97 110 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.28 10 0.06 11 0.23 12 0.57 13 0.18 14 -0.15 15 -0.04 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.01 23 0.37 24 0.27 3 -0.73 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.03 5 -0.57 6 0.48 7 0.01 8 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 7 cation 5 1 15 19 20 21 rings 5 4 5 7 8 11 rings 6 8 11 14 16 17 18 rings 21 1 0 1 0 0 0 0 1 2