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ncbi.nlm.nih.gov 2009.12.11 0269078C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.2772 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 16298105398336833886 10258705 36 18412833490148301350 10299344 5 17458341940232719891 10625338 86 9871750195865045327 11135609 127 16877953767925660244 11135609 99 18335422417291363143 11181472 205 11167949069936355978 11409948 41 15502639474648133106 11607047 74 17972324185223014148 12082328 90 18341328890518720836 12539745 222 17988931064022081185 12643181 29 18408602574758941151 1361 4 18263079925235931250 13673619 4 18272930522665092617 13685833 64 18131631175456929664 13885169 127 18341332206586920401 14028597 1 15267070211354886663 14068700 675 17603304856306501405 14178184 131 18059289976318653647 14202775 3 18341897334833092262 14251764 18 16702301248263053744 14251764 46 18334011675506883820 14344974 204 18198061593924093967 14428016 248 13614515290902159330 14849402 71 15482094094211847256 150020 25 18410287008380013881 15065858 18 18335132069561045440 15152005 1 17829616407535642643 15183329 4 15574710313848080307 15352257 5 18409729556338347771 15419008 91 18263622065846359581 15461852 350 17749107777097020596 15510794 2 18341891896564692391 1577012 14 15574987321837744245 17134984 74 18336544933539943178 1754911 235 13334734639497006075 1818759 1 18131355198317829086 18335252 98 18130788941598214414 18608769 82 18412261757328864991 18643901 69 18186802491996796511 19611394 137 18342739658737550945 20105231 36 18342738528802715471 20982279 24 17845111605497878950 21033648 29 8069735236232341894 21150785 3 16950282897146226372 21267235 1 17703790293710827992 21360443 120 16443059483250778331 21781051 124 18272662268066743726 21781055 127 13758086233496553728 21792961 116 17917425380684920713 232437 2 18409729535686119206 23522609 53 15840427184309730073 23569917 315 18269843009291799766 23569943 247 17829326879177955042 23576562 1 14129640911519471231 246663 6 18343301461480789348 3178227 256 17418375805154595462 335507 130 18202843266881382300 395649 100 17095529525505206475 4169191 19 12324236135815779669 44426699 60 18337111285271272136 4461854 278 17131834283095293302 44880568 143 18261114024342184308 4625314 4 18334293180184934069 504579 68 15936129672791421434 5385378 56 14261360132658200980 54039377 194 18413389851763185157 54583773 228 18335709390480736684 54728670 133 15840998741836529545 5719381 82 18187088382115900947 57676310 188 17676483908748744186 58083652 198 15769479981025105473 58902169 19 16515692168608452599 59682541 35 18060696196187306258 6058803 2 15505437632118576857 6086070 43 15285650927103856812 636775 8 18408046216810036527 67123 10 18335138692390176940 9962374 69 17488728073357995741 9995097 26 18409733976001645908 999808 66 18273215300755860439 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.4 34.02 2.36 1.15 12.36 0.43 -0.03 21.83 -1.82 -4.88 -0.46 0.26 0 3.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1293.178 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 160 64 79 162 27 68 97 109 121 77 12 4 161 114 120 70 115 89 138 122 49 125 14 143 3 32 80 41 119 26 110 48 7 100 137 47 152 141 78 159 156 112 69 127 132 8 117 145 53 155 33 124 42 60 72 154 136 94 58 116 92 81 66 24 52 146 44 147 84 151 148 129 2 126 63 153 6 28 31 134 46 45 113 105 10 51 93 140 56 102 123 130 43 55 76 50 65 104 107 95 131 18 158 57 9 106 99 30 16 111 20 67 34 118 135 139 5 108 88 103 144 62 22 128 13 149 54 73 74 96 21 101 75 85 15 36 90 87 11 133 142 91 39 40 61 86 38 82 157 17 150 19 23 71 29 98 59 35 83 25 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.33 11 0.23 12 0.12 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.08 20 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.14 26 0.14 27 -0.15 28 0.18 29 -0.15 3 -0.36 30 0.14 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.55 6 -0.57 7 0.34 8 0.05 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 2 6 9 10 11 rings 6 22 24 25 27 28 29 rings 6 8 12 14 15 18 19 rings 6 9 11 16 17 20 23 rings 30 1 1 0 0 0 0 0 1 4