51900003 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 49 50 51 52 53 54 55 56 57 58 16 8 8 8 8 8 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 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 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 21 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 29 30 30 31 31 32 16 19 20 23 20 22 26 21 26 29 32 28 19 21 43 25 28 55 12 13 17 33 14 34 35 16 36 37 15 38 39 16 18 40 41 42 19 20 22 44 45 24 46 47 49 50 51 26 27 48 52 53 54 29 30 31 56 32 57 58 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 11 12 17 13 33 2 1 25 10 27 26 48 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -2.3618 -0.3623 -1.6224 2.7267 0.0406 4.6557 2.1695 3.2081 -0.0599 3.83 -5.8808 -5.7797 -5.0127 -4.3389 -3.351 -3.6685 -7.3336 -1.9949 -1.3435 -1.3437 0.5608 2.0068 0.3593 1.3866 4.7578 4.0639 5.8665 3.1223 2.2248 1.393 0.7881 1.2931 -5.5077 -6.1284 -6.4352 -5.5037 -4.9106 -4.0925 -4.2756 -7.4059 -7.9434 -7.7679 0.5232 2.0459 2.4179 0.8584 -0.3398 5.1871 1.962 0.8998 2.076 6.3872 6.6042 5.4672 3.6543 1.2378 0.0729 1.1376 -1.9701 -0.0473 1.8324 -1.73 -3.4101 -2.7149 2.4271 1.356 -1.6504 0.5737 0.1551 0.6028 -1.097 0.9791 -0.0303 -0.9517 -0.1127 -0.168 -1.1849 0.6436 -2.7069 -2.9179 0.6535 -0.2784 -0.4272 -1.7479 -0.6306 1.3938 2.3935 3.346 4.0077 3.412 0.9747 -0.2098 1.4621 -1.9869 -1.2512 1.9544 1.0803 -0.4106 0.7865 -0.9117 -1.163 -3.1674 -3.7454 1.5227 0.9904 -0.0784 0.2276 -1.1584 -0.6437 0.3109 -1.3568 -1.0058 0.648 3.5419 4.8167 3.565 1.0777 -2.382 -1.9603 0.4283 1.4254 -0.3422 2.0096 -1.2068 -0.1483 0.8863 1.0678 -0.4068 1.3287 -0.7884 -0.2942 0.6849 1.4552 -0.7175 -0.0531 -1.7155 0.5646 0.1716 -3.4007 -4.0071 0.425 0.1268 1.4458 0.0179 0.6521 0.1108 1.2059 2.3385 1.6976 -1.0581 -0.5918 0.9141 2.4097 -0.3508 -1.8777 2.5065 1.3186 0.8449 -0.8248 -0.8948 0.7602 -2.9593 -4.1738 -0.5218 -4.7872 -4.4403 -3.2386 1.6513 1.088 2.3951 1.8846 -0.9407 1.174 3.3964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0317EE6300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.5137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18189344631193853972 11646440 116 18341605989366472514 12128747 34 18119234083428678461 12156800 1 17480620086221543212 12403259 327 18341337802538534092 12633257 1 18341613771288043020 12925494 130 18266171743907818457 13402501 40 18261107461262072042 14279260 333 18054217736655189350 14840074 17 17489580174127856348 151778 21 18191868044354443488 15721738 202 17895489059128307372 17974551 9 18194399133037575626 21033648 29 18041542703510564213 21792934 111 17968107405019456737 21860390 5 18131640005930568742 22122407 14 18059307495937841825 23559900 14 17749392542873150687 3524813 1 18114170905206997606 392239 28 18408325471573459667 469060 322 17243027743930588326 57527306 92 17846492617412395370 77296 10 18198324343032278487 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.35 12.29 4.04 2.67 12.76 1.92 3.21 -2.26 -6.13 -4.33 -2.46 -0.71 0.88 1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1274.132 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.3 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 20 55 62 48 58 42 57 36 34 7 31 75 5 67 63 87 81 85 46 39 18 86 35 73 43 89 96 47 38 101 70 56 4 97 78 74 45 99 30 76 69 83 88 64 25 10 14 100 90 41 27 59 103 51 19 98 102 8 95 26 49 13 61 12 92 60 77 29 80 9 33 6 24 68 82 32 84 40 66 44 93 28 21 37 15 72 71 16 94 53 2 79 50 54 23 22 91 17 65 3 52 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.73 13 0.18 14 0.18 15 -0.18 16 -0.14 18 -0.09 19 0.1 2 -0.43 20 0.81 21 0.57 22 0.34 23 0.28 25 0.36 26 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 43 0.37 5 -0.57 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 15 16 18 19 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings 32 2 2 0 0 0 0 0 1 14