72392 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 44 45 46 47 48 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 11 17 17 21 13 41 15 44 19 45 20 46 12 35 36 14 37 38 18 42 43 22 47 48 12 13 23 16 24 15 25 15 16 26 27 28 29 18 30 19 31 20 32 21 33 22 34 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 13 12 23 2 1 12 7 16 11 24 2 1 13 3 11 15 25 1 1 14 8 15 16 26 1 1 15 4 14 13 27 2 1 17 1 2 18 30 1 1 18 9 17 19 31 1 1 19 5 20 18 32 2 1 20 6 19 21 33 1 1 21 2 20 22 34 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 0.0305 -1.5462 2.1167 4.7052 -3.8592 -4.1925 0.6343 5.3935 -1.1646 -3.8758 1.3115 1.5967 2.3639 4.0581 3.7951 3.0166 -0.8481 -1.8556 -2.8228 -3.4579 -2.3909 -3.0085 1.3437 1.4666 2.2489 4.0387 3.9912 3.1125 3.2079 -0.288 -2.4376 -2.3234 -4.1706 -1.7816 0.8539 0.7194 5.4526 5.5491 -2.2185 -3.5818 1.2237 -0.6453 -1.8528 4.5139 -4.315 -4.8492 -3.3366 -4.2314 -0.4606 0.5195 -2.2252 -1.4901 -2.3275 0.4513 2.3585 1.2921 -3.0211 2.9236 -0.0014 1.3778 -1.0379 0.8236 -0.5609 1.8456 -0.6751 -1.788 -1.3515 -0.0026 1.0273 2.3224 0.0941 1.326 -1.3165 0.7484 -0.5612 2.0089 2.8139 -1.0024 -1.9983 -1.2902 -0.1369 1.2698 3.2811 2.4354 1.3827 2.2268 3.0286 2.1276 -2.5358 -2.8688 -3.7423 -2.3655 -2.3929 -0.2329 3.1402 3.8126 -0.2127 1.2545 0.5796 -0.5016 -0.651 -1.3082 0.1285 -0.1336 0.1976 -0.2654 0.2286 -0.3802 -0.1798 -0.5143 0.093 -0.0501 0.8898 0.5766 -0.5293 -0.174 0.216 0.7362 1.3243 -1.4683 -1.2348 -1.6089 1.173 1.033 -0.5319 1.7757 1.4835 -1.504 0.6499 -0.6646 -0.2448 1.1415 0.8802 -0.5097 1.0168 1.6502 0.3552 -0.6667 -0.0162 -0.1235 0.2054 -1.5235 -1.1027 0.0835 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011AC800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.7937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.566 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18340772636376810446 12173636 292 18410571790813683239 12500047 106 18411138034896406576 12633257 1 18262794039400984930 13140716 1 18191310381484255635 13583140 156 17275090739730846144 14790565 3 17980770337463890321 15196674 1 18410858741979243008 15420108 30 15969355462505082736 15442244 35 18410293567111254762 16945 1 18266461090899348499 17492 89 18412828009854089886 1813 80 13542465392664917035 200 152 18130224964287909135 20645477 70 18413674612859765478 20775438 99 16834828881068419239 21267235 1 18411149029870304866 21501502 16 18408886234987476840 221357 26 18340485668237187519 22393880 68 18341900688515702340 23402539 116 18341327894391775951 23402655 69 18409729543247438340 23557571 272 18131079254742141160 23558518 356 18188219783274300563 23559900 14 18270955873043769624 2838139 119 16662583534056446677 335352 9 18265337197058828734 34934 24 18335983073837866584 350125 39 18410862066431662425 4028521 119 18187356628176290061 4214541 1 18411983546358214804 474 4 17822296824713995044 5104073 3 18409731751171573282 543358 83 18335703789478917682 559249 180 18339642218560355426 633830 44 17458356229857978072 7832392 63 18409450241466118200 9709674 26 18340493356250051574 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.61 9.24 3.04 0.87 5.38 0.02 0.02 1.66 -2.02 -1.92 0.11 -0.51 0 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 810.063 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 6 4 23 11 12 14 2 21 16 18 15 9 19 1 10 22 5 17 8 13 20 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 -0.99 11 0.28 12 0.27 13 0.28 14 0.27 15 0.28 17 0.56 18 0.27 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.27 3 -0.68 35 0.36 36 0.36 37 0.36 38 0.36 4 -0.68 41 0.4 42 0.36 43 0.36 44 0.4 45 0.4 46 0.4 47 0.36 48 0.36 5 -0.68 6 -0.68 7 -0.99 8 -0.99 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 11 12 13 14 15 16 rings 6 2 17 18 19 20 21 rings 22 10 10 0 0 0 0 0 1 1