8027171 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 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 5 7 25 26 12 15 6 16 17 7 8 9 12 10 11 18 14 19 13 20 13 21 22 23 15 24 27 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 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 -0.2963 -1.4424 4.0752 0.5188 -1.6198 1.8999 -2.2079 -2.3881 2.287 -3.5643 -3.7444 2.8146 -4.3325 3.5761 4.424 0.1452 0.5189 -1.9466 1.5984 -4.0351 -4.3431 2.5631 -5.3887 3.9062 -1.8749 -0.4566 5.4394 0.4476 -2.1207 0.6816 1.0034 0.2818 0.4589 -0.9822 1.3979 -0.72 -1.1303 1.25 1.1194 -0.0141 -1.2024 -0.471 0.7396 2.0968 2.3904 -1.2732 -2.1098 2.1192 2.0453 -0.1292 -2.1223 -3.0344 -2.0209 -0.8047 -0.5472 -0.6427 -0.7219 0.4824 -0.267 0.2901 -0.3084 0.0642 0.9065 -0.0184 0.3543 -0.5058 0.3129 0.7084 -0.1074 1.4809 0.3999 0.0921 1.5387 -0.0473 0.6104 -1.0133 0.5382 1.1772 -0.6671 -0.8463 -0.2943 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007A7C2300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.926 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18339082691216016070 10751810 167 18412268336922980016 12251169 10 18412260636014885325 12346177 29 17274528914974597223 124424 183 17561361777329515249 128620 24 14490473084124601162 13167823 11 18334859411250126546 13675066 3 17846774088030801984 13760787 19 18409452496476715028 14144814 61 18411978065900739465 15242433 33 18409169909092899110 15375358 24 17346876745701277196 15375462 189 18260542299495231138 15669948 3 18271240629190566191 16752209 62 18269818879367802145 17804303 29 18272651277039567969 17834072 33 18333733545676706989 18186145 218 16877940538239425704 19050596 39 18333447647163249912 19422 9 18333450941065464810 20279233 1 16343983606930952060 20281475 54 18335412478462915130 20645477 70 17895468142215692938 21267235 1 18408895030917202618 22485316 2 18411416224212410752 2255824 54 17967252018499166216 22646028 28 18334853917987084914 23402539 116 17989199340242465725 23402655 69 18113336375812878932 23463225 33 18408882906219108287 23559900 14 18060419119109699384 351380 180 8646767781526265998 42 15 18409449167581706881 4214541 1 18409729534520463949 465052 167 18338806735936756579 474 4 17460603751853056220 4921388 177 16153718660320719019 5104073 3 18410574002331522673 58051976 100 18335140903422582765 74978 22 18272363226082993665 77779 3 18335422365488101984 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 292.86 9.19 1.61 0.82 2.03 0.35 -0.04 0.49 -0.26 -0.6 0.1 0.3 0.05 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 626.302 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 37 56 24 16 61 44 26 18 23 6 25 4 47 63 17 40 42 67 34 32 55 9 38 3 68 29 45 39 31 2 50 15 36 54 5 57 11 22 33 28 35 60 53 7 65 46 52 10 27 51 58 21 59 8 48 66 62 12 64 13 49 41 19 14 30 43 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.36 10 -0.15 11 -0.15 12 0.16 13 -0.15 14 -0.15 15 0.16 18 0.15 19 0.15 2 -0.9 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.15 3 -0.62 4 0.42 5 0.08 6 -0.14 7 0.1 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 6 3 6 9 12 14 15 rings 6 5 7 8 10 11 13 rings 15 0 0 0 0 0 0 0 1 1