56935877 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 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 19 19 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 5 6 8 37 18 58 18 6 7 25 8 26 9 27 28 11 29 10 30 31 12 32 33 14 34 13 35 36 15 38 39 16 40 18 41 42 17 43 44 21 45 20 21 46 47 22 48 49 50 23 51 52 24 53 54 55 56 57 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 25 1 1 6 1 8 5 26 2 1 8 2 11 6 29 2 1 11 8 34 14 16 40 1 1 17 16 45 21 19 50 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 51 52 53 54 55 56 57 58 -3.3808 -2.1409 6.8696 6.4363 -2.0886 -3.0645 -0.9681 -2.9177 0.2385 1.4066 -4.2207 2.628 3.8221 -4.5937 4.9889 -3.7568 -3.9937 6.1516 -2.1962 -0.8055 -3.2981 0.3569 1.7116 2.815 -1.9014 -3.5647 -0.6487 -1.2569 -2.3235 -0.0465 0.5626 1.7044 1.0753 -4.8971 2.3165 2.9594 -1.9973 3.4958 4.1626 -5.5754 5.3496 4.6503 -2.6851 -4.0449 -4.7815 -2.3537 -2.2347 -0.6218 -0.794 -3.5294 0.3971 0.1529 1.9555 1.6629 2.6028 2.9192 3.773 7.6277 3.0913 0.9917 -0.6882 0.1513 3.4664 2.7055 2.759 1.2248 2.576 1.8875 0.4856 1.6798 0.974 -0.52 0.7453 -1.0322 -2.4935 0.0587 -3.2278 -3.2128 -3.4723 -2.907 -2.8185 -2.4245 4.5086 3.2212 3.3802 1.8053 0.8084 1.989 3.5557 2.4809 0.9121 0.7983 1.1026 2.6567 0.0325 0.0118 1.572 -0.9618 1.697 0.1226 -0.867 -0.4939 -2.7641 -2.299 -4.025 -4.1839 -2.4684 -4.5054 -3.679 -1.9558 -3.7827 -2.0764 -1.4567 -3.1691 -2.3525 -1.1348 -0.7467 1.979 0.7222 -1.3429 -0.2527 0.5969 -0.9137 0.8021 0.0188 -0.6889 0.9359 0.2117 -0.4372 0.1299 0.523 -1.0058 -1.2513 -0.157 0.3368 -0.3065 -0.6529 0.6454 -0.0583 0.9119 -0.0373 1.4055 -1.7613 -1.3669 -0.0023 0.8971 0.3915 -1.5619 -1.0664 1.7275 1.0915 0.5861 2.0547 -0.8501 -1.292 0.2857 0.9274 1.3586 -0.8859 -1.9176 -1.9497 0.8955 1.09 -0.7847 -1.1134 -0.8978 1.4235 1.1531 -0.5185 -0.8636 1.3759 1.7076 0.388 0.2883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364C5C500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.517 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18341609343609797434 10864689 126 17546451073039661774 10871710 139 18411133602864787751 11513181 2 18129379310960896702 14117953 113 18410012135490828269 14251740 79 18411698832817836011 14363568 33 17405451905006057627 14866123 147 18409727348946651778 15001296 14 18263072383288644808 17627616 140 18263360296216110282 19930381 70 16825300015048656845 20765182 5 18411136956643220414 338550 245 18261961765175972252 437795 70 18269577021533914590 463206 1 18338521940533250769 508706 21 18339374019290529758 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 12.87 5.57 1.17 23.04 1.18 -0.1 1.51 0.86 -5.2 0.53 -0.41 -0.03 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 896.458 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.5 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 2 44 45 104 96 1 9 79 70 69 65 17 14 90 88 8 50 3 16 100 83 99 68 74 98 22 31 82 102 46 66 92 4 93 13 101 84 27 25 76 89 54 73 39 86 55 59 20 33 41 95 63 40 49 61 36 78 60 18 80 43 81 71 10 15 28 87 34 47 42 77 91 67 38 53 51 52 103 62 75 6 37 64 23 57 94 30 11 26 7 35 48 32 56 12 72 21 85 29 24 58 97 5 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.3 11 -0.29 14 -0.29 15 0.06 16 0.28 17 -0.29 18 0.66 19 0.14 2 -0.68 21 -0.29 25 0.1 26 0.1 3 -0.65 34 0.15 37 0.4 4 -0.57 40 0.15 45 0.15 5 -0.05 50 0.15 58 0.5 6 -0.05 7 0.09 8 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 12 13 15 hydrophobe 3 3 4 18 anion 3 7 9 10 hydrophobe 5 19 20 21 22 23 hydrophobe 24 3 3 0 2 2 0 0 1 1