62637771 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 16 8 8 7 7 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 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 14 14 15 15 16 16 17 8 11 13 31 13 6 7 9 8 12 10 13 18 8 19 20 21 22 23 24 25 26 12 14 15 16 27 17 28 17 29 30 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 4 10 13 18 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 0.8202 -4.2499 -3.7778 -1.9538 1.1615 -3.3799 -1.1941 0.2545 -1.4747 -4.1593 2.4326 2.416 -3.8128 3.6262 3.6387 4.8222 4.8306 -3.5847 -1.5364 -1.3381 -1.9407 -0.4055 -1.648 -3.8471 -5.2276 -4.0722 3.6271 3.6568 5.7573 5.7705 -4.5299 -1.3362 -0.7553 -1.7617 0.5927 0.8393 0.635 0.1107 -0.0109 1.9114 1.1061 -0.7466 0.4307 -0.7563 -1.2871 1.0885 -0.6164 0.556 1.3271 -0.8759 0.7847 2.2493 1.9097 2.6723 0.5859 0.8945 2.1853 -2.202 2.0051 -1.0178 1.0638 -1.6492 -0.4676 1.5757 -0.4061 -0.4339 0.8754 -0.1219 0.7267 0.454 -0.8387 -1.3421 -0.3071 0.4468 0.2888 -0.8121 0.7029 -0.5442 0.2034 0.7066 1.0617 1.583 -1.7699 -1.0761 -0.0683 -2.2556 -1.2127 -1.5034 -1.3965 1.2856 -0.9258 0.4017 1.8669 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BBC6CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.1058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17967807211119620349 10680689 15 18333733520249671179 10912923 1 15626219130621233976 11089746 13 15068628206065010854 11471102 20 18060134332702393952 11552529 35 17345749845189108407 11615757 297 17561080310747346043 12403259 415 18412824698882138864 128620 24 17967254204062604379 13214271 11 18333445444056049757 13760787 5 17418374688104545192 14350574 20 18202292390102011758 14386348 63 18410573981257397567 15219456 202 18413106147582273127 15788980 27 18260829297583684118 15961568 22 17677332844122732060 17349148 13 16298391253410040338 17834074 16 18343019986472560150 18186145 218 18342176639705625186 18785283 64 18056467590247160488 19141452 34 18271249408731654759 19422 9 15913321412127408221 200 152 17561359565315680801 20281475 54 15410890734761836164 20645477 70 17988636337968605006 20871999 31 18041270016194748687 21079973 296 18334296495614349579 22094290 60 18333732394720482133 221490 88 18271245052996441794 23402539 116 17603300445020932060 23402655 69 18131348588104704020 23557571 272 18187367601675397525 23559900 14 18187644648862605090 3268164 11 17531239552490325701 474 4 16126657527556674880 4990 188 18410292489222208402 5104073 3 18341894039684821586 5281201 14 18410860945313381364 542803 24 16008751290334735940 77779 3 18272653441418196480 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332 10.46 1.57 1.1 0.39 0.05 -0.04 0.74 0.64 -0.5 0.3 -0.71 -0.07 1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 689.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 142 55 161 45 29 133 158 59 81 4 54 60 27 167 146 162 80 63 118 35 165 101 53 134 42 20 159 119 152 77 110 154 88 147 168 139 149 85 93 44 47 115 122 30 156 100 166 103 73 113 107 38 90 39 124 3 67 48 130 109 11 69 136 79 25 6 114 41 94 21 120 64 89 97 126 33 155 153 75 137 62 141 83 71 157 112 58 16 66 78 129 22 57 43 74 105 143 70 12 52 40 19 5 144 23 131 91 46 102 128 36 145 96 87 56 150 26 108 84 31 10 127 116 28 98 95 132 140 50 111 135 9 51 18 76 164 17 7 49 104 24 117 106 65 151 121 92 2 34 8 82 13 86 32 99 125 160 61 138 14 163 72 15 68 123 37 148 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.08 11 0.04 12 0.23 13 0.66 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.65 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.5 4 -0.81 5 -0.57 6 0.33 7 0.45 8 0.2 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 13 anion 5 1 5 8 11 12 rings 6 11 12 14 15 16 17 rings 17 1 0 1 0 0 0 0 1 1