154889 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 8 8 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 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 4 24 6 4 5 14 15 7 16 6 17 18 8 19 20 21 9 10 11 22 12 23 13 25 13 26 27 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 1 3 7 16 3 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 -3.7362 -0.159 -2.5068 -3.6745 -1.137 0.0391 -4.9986 1.4121 1.6031 2.4827 2.9021 3.7817 3.9913 -2.637 -2.5172 -3.5188 -1.099 -1.0277 -5.1977 -5.8267 -5.0062 0.7886 2.3428 -3.8758 3.0662 4.6302 5.0027 1.3735 -1.9904 -0.5039 0.4674 0.1856 -0.781 -0.2799 -0.2458 1.1173 -1.1168 1.624 -0.6101 0.7603 -1.0354 -1.2632 1.0545 0.8846 0.7395 -0.8471 0.4273 -0.9705 1.8277 -2.1871 0.8541 2.691 -1.2824 1.1547 0.7967 0.1747 -0.0867 -0.3016 -0.072 0.0545 -0.395 0.0114 -0.1423 0.1261 -0.1828 0.0857 -0.0687 0.8651 -0.8789 -1.2128 0.771 -1.0115 0.5209 -0.5127 -1.2437 -0.2314 0.2473 1.607 -0.3021 0.1747 -0.0999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00025D0900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.8569 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18408602561224861532 12162725 195 18342459231569089425 13081056 2 18335419071448711197 13380535 76 18410856585631620182 13922767 16 18410008832154204600 14251717 144 18409727348445154079 14252887 29 10881676871552149088 14325111 11 18410292535949825519 14415576 193 18412829066351818765 14897335 6 18339358664544751158 15442244 35 18123753054331823138 15775835 57 18410856581114678165 17802600 8 18410005533614384301 17834072 33 18341889727738200335 18186145 218 18410293588216813228 20279233 1 16877944932180789139 20606313 2 18410572885882624468 20645477 70 18411699846683780326 212847 35 18334295374997306316 21524375 3 18410291428033191319 22485316 2 8935000360858829571 231179 274 17822000995777096805 23402539 116 18131344206932146100 23402655 69 18343018899914308716 265663 24 18202560683391522391 366044 4 18408602582362484130 4047638 21 18409167731723834546 4990 188 18060709376830105606 5104073 3 18335419114445656266 522135 26 18334574633770658342 69090 78 18410288142335776159 77779 3 18411419514273306607 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 255.8 9.08 1.53 0.67 7.32 0.05 0.01 -1.81 -0.36 -0.65 0.09 0.19 -0.07 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 518.336 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 149.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 66 9 49 71 4 8 57 40 24 46 62 38 56 12 3 42 25 29 65 52 32 7 53 22 70 60 23 15 41 33 63 11 64 30 19 55 13 44 10 59 45 27 50 34 51 67 39 54 69 37 21 16 43 6 61 36 20 58 14 48 35 31 5 68 1 26 17 28 18 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 2 -0.57 22 0.15 23 0.15 24 0.4 25 0.15 26 0.15 27 0.15 4 0.28 5 0.06 6 0.42 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 1 donor 1 2 acceptor 6 8 9 10 11 12 13 rings 13 1 0 1 0 0 0 0 1 2