58158564 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 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 13 4 12 16 5 6 8 9 7 10 11 17 13 18 14 19 20 21 22 12 23 16 15 15 24 25 1 1 2 3 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 3.8525 -1.2594 -4.1285 -0.417 0.9767 -0.8252 -2.1857 1.7585 1.5377 0.1352 -3.0836 -2.5743 3.1014 2.8805 3.6624 -3.4312 -2.5621 1.3366 0.9417 0.8465 0.6822 -0.3779 -4.1471 3.3175 4.7078 -0.8857 -0.6675 -2.4581 0.3894 0.0372 1.702 1.9456 -0.2593 -0.0083 2.8418 0.8842 -0.3918 -0.6015 -0.3502 -0.647 -1.5309 2.9552 -0.2288 0.2195 2.7288 2.9126 3.7987 1.0651 -0.3857 -0.9133 1.7917 -0.1022 -0.0182 -0.0712 -0.237 0.103 0.2553 0.8795 -1.5133 0.1322 0.229 0.0491 0.7198 -1.6731 -0.5566 0.0119 0.3952 1.8812 -2.3939 0.9568 -0.8135 0.2792 0.3472 -2.6668 -0.6807 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03776DE400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.7296 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17968094179628118595 10989021 7 18269559501955819789 11543360 7 16009031764937864775 11578080 2 17605528081375731532 11769659 78 18040429988514711354 12236239 1 17822019661762987388 12363563 72 18340771558714792839 12553582 1 18338527438292193651 13083527 12 17911779569117657197 13140716 1 18341617053329113169 13296908 3 17917715681824238302 13538477 17 18189057507918215996 14178342 30 18201447926253508003 15219456 202 17274818009202093948 15375462 189 18114475512603004761 15669948 3 18262809466533271501 16752209 62 18334286570546516491 16945 1 18268154153964735197 17844478 74 17418096481698193088 18175812 5 17560799892480536644 18186145 218 12613034967894685332 18222031 100 18059014007499928959 19049666 15 17271735974930002548 200 152 17022902333004351702 20279233 1 17632010845237248454 20645477 70 18052535771263140375 20671657 53 18262512719143219709 20715346 28 17489587835626657036 20871998 22 18271249442663780949 21069387 34 16950563259737294970 21452121 199 18196932382338047761 21501925 9 18271239538358335617 21639500 275 16154292596816287956 21650355 55 18338786828145960049 22112679 90 18041852696605857684 232386 152 18335138687129676567 23366157 5 18044098084155091997 23402539 116 18409169892155792334 23419403 2 17974534130637934685 23526113 38 13551487972292743700 23532345 42 18201438116305357254 23557571 272 18059017176805978508 23559900 14 18127979607521156830 25 1 12252169741431852037 2748010 2 18341886450615219973 474 4 17387432335556665428 57096353 35 17822308910651746174 5902787 121 18411139164377703849 6049 1 17417540120319529832 633830 44 13470404521978262200 6442390 28 17337055705916132073 7364860 26 17984709084366515561 7615 1 17894635824861522604 77492 1 17749963167231431980 81228 2 18128266583913617153 90316 7 18263924337006822224 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 312.04 6.87 2.22 1.18 0.11 0.91 -0.04 -4.29 0.65 -2.5 0.13 1.6 -0.23 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 679.553 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.5 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.19 10 0.14 11 -0.15 12 0.38 13 0.19 14 -0.15 15 -0.15 16 0.48 17 0.15 18 0.15 19 0.15 2 -0.62 23 0.15 24 0.15 25 0.15 3 -0.56 4 0.31 6 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 4 6 7 11 12 rings 6 5 8 9 13 14 15 rings 16 0 0 0 0 0 0 0 1 1