5314 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 8 8 8 8 7 7 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 1 1 5 1 6 1 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 18 18 15 19 16 20 19 20 7 9 10 11 8 12 13 14 15 21 22 16 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 18 19 47 48 20 49 50 1 1 1 1 2 2 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 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 2.9797 -2.9795 1.9288 -1.931 6.673 -6.6723 5.3557 -5.3549 7.8146 6.7667 6.8869 -6.8939 -6.7596 -7.8128 4.2538 -4.2539 0.6365 -0.6368 1.8949 -1.8958 5.3226 5.2552 -5.3263 -5.2489 8.7677 7.7595 7.6782 6.1494 7.8098 6.4528 7.9288 6.2353 6.6852 -6.6968 -6.2427 -7.936 -6.4404 -7.8023 -6.1438 -7.6709 -7.7623 -8.7661 4.2641 4.3072 -4.2597 -4.3128 0.669 0.6375 -0.654 -0.6527 -0.4119 0.4108 1.6402 -1.6434 -0.1168 0.1191 -0.8002 0.8011 -1.1393 0.8017 0.7394 -0.7492 -0.7872 1.1431 0.2399 -0.2401 -0.4234 0.4191 0.4179 -0.4207 -1.4529 -1.4376 1.4451 1.4471 -0.6033 -1.7799 -1.7289 1.6908 1.1165 0.2357 1.0757 1.6157 0.1202 -0.1388 -1.6257 -1.0849 -0.2128 -1.1002 -1.6782 1.7416 1.775 0.608 0.8921 0.8468 -0.8838 -0.8559 -1.0755 -1.0527 1.0892 1.03 -0.0327 -0.0523 -0.1056 -0.111 0.0701 0.0743 0.0237 0.0137 0.1511 1.2962 -1.1855 -1.1716 1.3097 0.1516 -0.0244 -0.0304 -0.0881 -0.1209 -0.0751 -0.0926 -0.8572 0.9108 -0.8738 0.8938 0.1788 -0.734 1.0623 1.1473 1.4043 2.1781 -1.1928 -1.1565 -2.0644 -2.0576 -1.1377 -1.1697 2.1843 1.4269 1.1662 1.0563 -0.74 0.19 0.8529 -0.9328 0.8533 -0.9325 -0.9686 0.8095 0.7467 -1.0309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000014C200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.4595 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 12324507719857880680 10299344 5 15647053763328408217 11315181 36 16559031610920922947 12091667 2 13039187005605317599 13533116 47 13758083948220187294 13885169 127 17822010891619149409 13914758 101 15339128917815367418 14170010 4 18342455963431624496 14251764 18 18410855468723371333 14251764 46 18410856555350103526 15183329 4 18410856559639789568 15716309 27 15140959560527159843 16120349 18 18340762741115519356 17093844 174 18343581842337903649 17834076 25 17561363980552571522 18006028 8 18344145890690382625 20281389 69 18408038507444181264 20621476 8 18409446964279262980 21095086 128 15140680284705554337 21267235 1 18333735710335105292 21315763 28 18060136523019781048 22224240 67 17560797736739354510 23402539 116 18060134350193577773 23521765 1 18341894086539083799 246663 6 15791734087590997458 28498 318 18336264557404485846 33532 11 17313380098566298906 33684 2 18410855447248547651 34797466 226 16845294956391472336 3545911 37 18413388734929237135 57583515 80 12391513092272453447 59755656 520 16950280741368537307 8209 1 18410855455843750516 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 378.15 27.56 1.2 0.93 0.02 0 0.06 0.02 1.5 0 0.01 0 0 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 709.97 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 239.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 6 8 9 3 5 7 18 22 19 23 16 4 13 20 24 15 12 10 2 17 11 21 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.43 10 0.5 11 0.5 12 0.5 13 0.5 14 0.5 15 0.28 16 0.28 17 0.06 18 0.06 19 0.66 2 -0.43 20 0.66 3 -0.57 4 -0.57 5 -1.01 6 -1.01 7 0.5 8 0.5 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 20 0 0 0 0 0 0 0 1 1