22612540 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 59 60 61 62 17 16 8 8 8 8 8 7 7 7 6 6 6 6 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 2 2 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 21 21 21 22 22 22 23 23 23 26 26 26 27 27 28 28 29 30 31 31 32 33 33 35 35 35 36 36 36 34 24 29 20 25 55 25 30 35 32 36 11 13 16 20 22 24 24 27 12 14 15 17 15 20 19 21 37 25 38 39 18 40 19 23 41 42 43 44 26 45 46 47 48 49 50 51 52 28 29 30 31 53 33 32 54 34 34 56 57 58 59 60 61 62 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 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 2 1 2 1 1 2 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 51 52 53 54 55 56 57 58 59 60 61 62 -5.7021 2.3215 4.3669 3.128 0.9824 -1.1511 -4.1872 1.6368 3.3465 0.945 0.4056 0.0545 2.0748 -0.4157 1.1169 2.3792 -1.176 -2.0077 -1.6315 3.3189 -0.0672 4.6238 -3.3127 2.152 2.0502 5.3755 0.0823 -1.3119 0.6449 -1.8897 -2.0915 -3.4489 -3.2471 -4.0266 -1.8341 -3.5049 1.1701 2.2687 3.4422 -1.4671 -2.2987 -0.9179 0.7462 0.1653 4.5058 5.2454 -3.5883 -4.1017 -3.264 5.5702 4.8179 6.3391 0.1775 -1.5883 2.9447 -3.7528 -2.2183 -2.6086 -1.0957 -4.2404 -3.1333 -2.7207 -1.265 -3.0363 1.5282 -0.6249 -0.6539 -3.2221 -0.0641 1.6905 -0.5721 -0.9086 2.3063 2.487 1.4761 2.7131 1.9582 1.3156 3.104 3.5161 3.3225 0.8564 2.5351 -1.2273 4.1704 -1.3433 -0.0765 -1.631 -1.9863 -1.8195 -3.2205 -2.4398 -1.0233 -0.8474 -2.264 -1.4678 -3.8117 0.5258 1.9344 2.0495 1.3466 3.2602 3.6521 2.7982 3.2065 1.4982 -2.0549 -0.5015 4.8934 3.4153 4.7196 -0.7626 -2.3578 -2.078 -4.1954 -0.5685 -1.5362 -2.719 -3.0534 -4.5126 -4.3984 1.1238 -0.2335 1.2138 0.4526 -1.2952 -1.1799 2.8396 2.0823 1.5033 -1.8493 0.571 -1.2186 -0.7847 0.5544 -0.7851 -0.7082 1.6119 -1.5702 1.7575 -1.0864 -0.039 1.2887 -1.0504 3.0536 -1.5445 -0.3504 -1.0715 2.2222 -0.2929 -0.7356 -0.4426 -0.9852 0.6652 -1.2816 -1.0128 0.9339 0.0949 2.6069 -2.9536 -2.6506 2.5498 1.4878 -2.1215 2.0831 3.6944 3.3428 3.2972 -2.2493 -2.0836 0.4249 -0.4239 -1.2969 0.3458 0.3049 -0.5568 -1.0066 -2.129 3.1532 1.779 3.2978 2.2773 3.1636 -3.5022 -3.6503 -2.629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01590A3C0000004C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.6375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16467306235567124417 10190206 1 17831058889291138660 1100329 8 17616819829379560479 11007060 377 16032697215133830774 11578080 2 17346301662164649280 12156800 1 18122322619547559106 12293681 4 18262817231792418875 12422481 6 17839783350062169571 12788726 201 18410289228999594193 13402501 40 18335145349025315111 13726171 33 18187086182470725125 13965767 371 17044574012151691435 150020 26 17906471161338759563 151778 21 16971140912098562603 15968369 153 18058993014159007621 17138139 8 17841688748322324325 17357779 13 18272649034808124974 17909252 39 17702643468158713847 17921350 177 17973710665200518927 20764821 26 17915727696065879513 23419403 2 17203317893645770152 23559900 14 18121504824174829911 24893992 56 18261115189121696915 3027735 51 18269283378118021943 3052486 1 18192141612369598130 3493558 16 17316498489287742700 35225 105 17773890700826642329 469060 322 18192737590410574404 6287921 2 16392697808812384615 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.29 8.01 5.38 2.67 0.48 1.6 1.39 -3.36 -2.66 -3.37 1.37 -0.07 0.02 1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1511.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 394.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 76 70 53 7 21 168 174 19 126 122 114 154 28 169 117 3 88 175 141 84 41 118 95 166 103 100 128 136 99 159 113 37 82 148 46 106 94 116 140 20 123 137 111 16 152 135 91 149 31 155 30 129 61 5 71 158 108 69 105 4 40 173 81 109 171 48 160 142 29 89 150 144 120 75 11 97 131 172 66 153 163 83 139 92 74 143 104 52 156 87 59 79 78 101 115 134 47 54 18 121 110 151 86 32 112 43 130 102 65 24 165 36 125 1 167 39 170 96 133 85 138 62 146 55 73 164 17 42 50 2 13 60 35 56 80 162 72 161 58 12 33 124 127 90 145 49 147 26 77 6 63 157 22 67 45 93 176 25 38 44 23 68 14 107 119 34 64 132 57 98 27 15 8 10 51 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.57 11 -0.15 13 -0.24 14 -0.14 15 -0.15 16 0.32 17 -0.15 18 -0.14 19 -0.15 2 -0.08 20 0.71 21 0.14 22 0.3 23 0.14 24 0.44 25 0.66 27 0.17 28 0.05 29 -0.11 3 -0.57 30 0.08 31 -0.15 32 0.08 33 -0.15 34 0.18 35 0.28 36 0.28 37 0.15 4 -0.65 40 0.15 41 0.15 5 -0.57 53 0.15 54 0.15 55 0.5 56 0.15 6 -0.36 7 -0.36 8 0.05 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 4 5 25 anion 5 2 10 24 27 29 rings 5 8 11 12 13 15 rings 6 11 12 14 17 18 19 rings 6 28 30 31 32 33 34 rings 36 0 0 0 0 0 0 0 1 1