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2.5448 1.8927 3.2336 -1.5003 -2.4209 -0.6724 1.1465 -1.8005 -0.3488 -3.2722 -2.5596 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003612BF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.1496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.559 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14706925138967959429 10670039 82 17603584089331349925 10674148 151 14923950059751799694 10693767 8 18202281373094621134 11578080 2 16660364779278680867 12166972 35 17275105041518677369 12202916 173 18272939302464553966 12838862 33 18261106397064698120 13165053 68 16198721731712716398 13540713 4 18120100734191581394 1361 2 17917721171283573382 14068700 675 17561084678718900793 14681490 219 18412261710247904305 14931854 50 18261125032680252750 15183329 4 18411980252482062013 15188451 53 16487259850402269572 15238133 3 16009301119211216340 15297060 5 11458714945487049660 15927050 60 17620492211655310320 18681886 176 17775280564785255035 190975 80 11167936961864496685 20028762 73 17203335493999698270 21033648 29 17896037813671418264 21279426 13 18335989760796160282 21521239 73 18201996668607932543 22393880 68 18336827610411105771 23559900 14 18187369882076399081 3004659 81 17917704708942283255 3633792 109 18342177778051826512 513532 50 17988349464439477992 59682541 35 11815890142102049678 59682541 52 18410007724137103479 59755656 215 18186235122021036525 6004065 56 17846500348870472636 6086070 43 18336549407856330411 9689198 14 14418140612121746220 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.31 20.28 2.7 2.19 21.28 1.02 -0.12 -3.34 15.96 -4.55 -1.41 0.13 -1.13 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.174 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 94 167 89 158 14 79 31 154 48 113 7 142 20 82 121 141 13 6 32 92 144 97 12 173 50 27 29 17 155 4 44 42 16 71 112 88 21 78 22 130 114 129 64 51 47 135 138 160 170 159 36 168 28 98 63 55 59 108 66 58 107 62 18 162 132 152 84 43 118 134 53 165 77 85 111 146 26 11 61 33 74 2 105 148 139 67 65 127 99 23 149 69 75 119 151 101 39 9 40 56 87 157 45 37 19 125 24 150 109 166 102 90 8 106 110 100 131 41 172 164 169 156 30 133 117 73 34 116 153 68 3 49 57 5 136 115 124 70 104 143 95 80 174 103 38 86 54 120 171 10 60 52 91 147 76 72 126 15 123 81 140 25 145 96 161 137 122 46 83 35 93 128 163 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 1.45 10 0.5 11 0.36 12 -0.14 13 0.28 14 -0.15 15 -0.15 16 -0.17 17 0.08 18 -0.15 19 -0.15 2 1.38 20 -0.18 21 0.03 22 0.11 23 0.28 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.27 7 -0.65 8 -0.65 9 -0.85 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 2012.02.08 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 6 12 14 15 17 18 19 rings 6 21 25 26 27 28 29 rings 29 0 0 0 1 0 1 0 1 1