2286180 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 39 40 41 42 43 16 16 9 9 9 8 8 7 7 6 6 6 6 6 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 2 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 29 29 30 11 18 18 28 28 28 13 16 12 10 12 18 26 30 14 31 32 12 17 15 19 24 26 21 23 17 20 33 20 34 35 22 36 25 28 27 37 29 38 27 39 40 41 30 42 43 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 11 1 12 17 33 16 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 38 39 40 41 42 43 -3.3056 -5.8714 5.4661 4.4734 3.2949 1.2486 -1.4415 -3.5614 -2.3747 -4.1322 -1.9545 -2.2528 2.1577 -3.895 3.2302 0.3415 -0.7785 -4.2987 1.8253 0.6352 3.2909 4.3331 4.2226 -4.9175 5.3202 -2.6549 5.2651 4.3929 -4.6678 -3.3911 -3.65 -5.1985 -0.6241 2.3613 0.0777 2.5358 4.2083 -5.9088 6.14 -1.801 6.0338 -5.4477 -3.145 -2.2704 -0.842 2.9625 1.7558 2.9476 -1.72 -1.163 -0.8894 3.1593 -0.0437 -2.1939 -1.3669 -1.951 1.4149 -1.0002 -2.7124 -2.7895 -1.2526 -3.0813 -3.5764 0.0737 0.9973 -1.141 2.3331 0.8516 1.8614 -0.2176 2.1407 3.6776 4.0358 -0.2942 -0.2592 -3.3836 -3.5081 -4.4542 0.2137 -1.9629 2.0237 1.5604 1.2115 -0.3309 4.4215 5.0717 -2.0706 -1.4182 -0.9308 -2.4348 -1.0494 -0.4237 1.0694 0.0908 0.2119 1.1356 -1.0168 0.176 0.5596 0.87 0.6425 -0.3279 -1.221 -1.0303 1.2693 0.6848 -0.2513 -0.1708 1.6176 1.0277 0.8038 0.4663 1.698 -1.1268 0.7755 0.3736 2.089 1.2584 -2.1188 2.1052 0.9802 -1.0219 2.329 1.3456 0.8825 0.3322 2.4569 0.8902 0.1645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022E26400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.1213 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 2 18340496572906620216 10615611 76 18333734632398378462 10670039 82 18342747329522365044 10871710 139 18342740754106906167 11513181 2 18201446843637186422 12422481 6 17969782982122682504 12633257 1 16660939806447841155 12788726 201 18269838773139567085 12978246 48 18410013221426606744 13383661 66 11451321859045292285 13583140 156 17318449792073628915 13617811 41 18267286790236767601 14556957 393 18128231515990358247 14784336 7 17834949051075383047 14840074 17 18272657870331429411 14950920 106 17603587430340684834 15001296 14 18264488566786560197 15064981 113 17917991703004873750 15575132 122 18343584040928655567 15968369 153 18056193824229661531 16067690 210 17834989698551486244 16112460 7 18260823843782521660 20764821 26 18270100388277653024 21033650 10 18058745718273185826 21302155 148 18342176631105472561 21315764 268 17756710737448468441 22122407 14 18259985976634188361 22907989 373 17844505744710136871 23559900 14 17128454208284684903 245318 6 18113913679256704196 338550 245 18409731721165064096 3388396 114 17622431066892555844 38570 142 17605295037304019710 437795 70 18126879121031095172 44344687 77 16542131317669417727 474 4 18261385680849309722 5252454 2 17988361473300016939 6036956 94 18118408586171876773 6371009 1 18337092553915788624 6608658 132 18199181965827133775 6700243 42 17485384583321428902 7288768 16 17822584896386082475 7808743 9 18201147776637967515 9982175 69 16961805533956015444 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.56 13.9 5.2 1.7 4.81 2.73 -0.54 9.91 -0.3 -2.8 -0.47 0.83 -0.09 -4.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.341 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 40 85 45 111 127 145 43 33 80 26 142 42 38 110 117 137 140 138 126 30 128 136 49 78 27 75 56 98 6 125 57 41 25 139 146 60 44 54 89 135 147 31 48 35 104 8 79 61 91 141 123 13 51 130 59 143 37 102 70 134 39 87 29 72 133 94 16 92 124 58 50 107 73 21 97 144 52 67 11 93 22 36 118 15 23 74 66 14 119 122 7 2 129 12 132 69 5 24 116 90 32 4 68 86 34 131 71 103 28 88 9 101 121 53 100 18 120 10 106 3 19 105 17 62 20 112 81 55 99 46 113 82 63 47 76 109 115 77 96 114 65 108 64 84 95 83 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.24 10 0.44 11 0.12 12 0.62 13 0.09 14 -0.14 15 0.05 16 0.09 17 -0.11 18 0.58 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 0.16 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.34 6 -0.28 7 -0.57 8 -0.42 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 1 8 11 12 18 rings 5 6 13 16 19 20 rings 6 15 21 22 23 25 27 rings 6 9 14 24 26 29 30 rings 30 0 0 0 1 1 0 0 1 1