5312830 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 20 21 21 21 10 46 18 53 18 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 18 35 36 17 37 14 15 38 39 16 40 41 19 42 43 21 44 45 20 47 20 48 49 50 51 52 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 10 1 8 12 34 1 1 12 10 37 17 47 20 2 1 19 15 48 20 17 49 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 -4.7519 5.5873 5.9368 0.0876 1.4854 -1.009 1.9606 -2.3906 3.3844 -3.5186 3.834 -3.3652 -1.805 -0.5894 -3.1177 0.7232 -3.2998 5.2228 -3.1173 -3.1877 1.93 -0.1379 0.0953 1.5114 2.2008 -1.0061 -0.7995 1.2888 1.9006 -2.5968 -2.3983 4.0729 3.4321 -3.5638 3.8349 3.1465 -3.3326 -1.6458 -1.8945 -0.7518 -0.4833 -3.937 -3.328 0.6351 0.8976 -5.4691 -3.3394 -3.0434 -3.1657 1.7984 2.0813 2.8345 6.4887 -2.8259 1.0766 -0.2836 -3.6576 -3.1136 -2.5938 -1.9454 -3.1885 -1.4865 -2.1537 -0.3827 -1.0373 4.0537 3.1196 3.3189 3.8457 0.2573 0.11 2.6396 1.3256 2.9217 -4.4709 -4.0972 -2.8013 -3.9402 -2.1355 -1.8021 -1.0892 -2.2434 -4.0075 -3.649 -2.3376 -1.128 -1.7707 -0.7636 0.4661 -1.3198 4.8374 4.5591 2.3375 2.6138 4.0483 2.6225 4.3617 4.6175 -2.1776 0.5162 3.3102 1.0274 2.1436 2.4375 3.4878 1.4175 0.0434 -1.3467 0.4445 0.4093 0.7238 0.4873 -0.1461 0.1978 0.1718 0.3011 -0.7846 -0.6952 0.5865 0.6108 0.2913 0.9161 -0.3479 -0.4654 -1.0496 -1.3142 0.9661 1.1096 -0.5957 1.7755 0.6306 1.4835 -0.2388 -0.0169 -1.2001 0.8994 -0.7994 0.1002 1.2075 1.3274 -1.8121 -0.7217 -1.7455 -0.1649 1.5558 1.3628 -0.356 0.2996 1.1083 1.8796 0.157 0.1503 0.7048 -1.9049 -2.3611 1.7244 -0.0027 1.209 -1.1633 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051113E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.3715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11059048 146 17980489953291775670 12038231 1 18339073916787195385 12712778 12 18336814369274585840 12788726 201 18264223555020407838 13402501 40 18267020746459963642 14251757 5 18336272344201155884 14251764 75 18051418370574291361 14647877 51 18197774617003872024 14931854 50 18339351951416150205 14932702 115 18200589186250288896 15003188 8 15310389500562362707 15326923 133 17914333730877937176 20531524 4 18269531936655306752 20765182 40 18410000032304259570 238918 7 17697290161113638864 5047190 69 18341039792929627712 532947 4 17978216494744545959 9980921 221 18194991586113286782 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 10.63 6.93 1.07 13.86 1.96 -0.18 0.25 -3.22 -5.2 2.38 0.13 0.54 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 773.45 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 29 56 131 143 36 14 30 90 92 110 40 79 129 15 23 119 100 137 47 50 25 3 80 43 64 78 128 94 59 18 96 89 51 62 66 109 20 13 82 12 53 31 136 120 152 125 71 95 106 130 135 58 153 39 28 123 8 52 37 4 117 16 105 133 98 72 5 60 35 91 19 84 115 76 69 41 145 26 104 99 116 87 32 140 75 122 61 138 83 68 6 7 124 34 81 148 11 38 85 63 146 142 46 144 113 86 22 127 88 17 151 21 24 57 9 49 141 102 103 33 65 114 45 55 101 118 54 147 134 107 112 132 74 42 67 73 77 48 1 44 121 97 27 149 139 150 93 10 70 111 126 108 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 10 0.42 11 0.06 12 -0.29 15 0.14 17 -0.15 18 0.66 19 -0.29 2 -0.65 20 -0.15 3 -0.57 37 0.15 46 0.4 47 0.15 48 0.15 49 0.15 53 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 18 anion 5 13 14 15 16 19 hydrophobe 21 1 1 0 2 2 0 0 1 1