67929958 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 28 29 30 31 32 7 7 7 6 6 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 1 1 1 1 2 2 3 3 4 4 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 4 5 18 5 6 5 7 9 10 8 11 8 12 19 13 20 14 21 22 23 24 16 25 15 26 15 27 28 17 29 30 31 32 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 12 7 25 16 17 29 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 28 29 30 31 32 -0.7479 1.5423 0.7656 -1.9863 0.5848 2.8066 2.0538 3.1257 -3.0841 -2.1135 3.8988 2.2792 -4.309 -3.3382 -4.436 1.8637 1.0944 -0.8146 4.153 -2.9979 -1.2998 4.5488 3.4914 4.4981 2.872 -5.1638 -3.4404 -5.3902 2.1052 0.0606 1.0848 1.5418 -1.4454 -1.9404 0.3102 -0.7759 -1.0037 -1.4831 0.6985 -0.1618 -1.2444 0.3546 -2.4889 2.113 -0.5824 1.0167 0.5482 3.1327 2.9521 -2.4107 0.1731 -2.1239 0.7286 -2.2266 -3.4879 -2.5352 2.3477 -0.9473 1.8913 1.0624 4.1502 3.2819 1.9259 3.5727 0.0871 0.1158 -0.2571 0.0013 -0.0234 0.0038 -0.3579 -0.2351 0.7233 -0.8056 0.1491 -0.6068 0.6383 -0.8906 -0.1686 0.1791 1.4474 0.3957 -0.3191 1.3563 -1.418 0.9899 0.3365 -0.7658 -1.4875 1.2001 -1.5265 -0.2367 -0.1163 1.3058 1.8227 2.231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C876600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.3303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18115315604011413635 104564 63 17983862177097987940 10608611 8 18333730238905219589 11471102 20 18408884022910761343 11615757 297 18272942639110069851 116883 192 17838623258221577878 12403259 226 18334290946838311103 12507557 5 18411417293648698683 12507560 14 18270961245815657278 12916754 54 18410575111203581151 13134695 92 18201145577630308564 13533116 47 18339363063203211483 14178000 15 18341333288833763216 14866123 147 16608287188175752562 15442244 35 18338238154563298212 17802600 8 18333728005516983415 17804303 29 18187089403811546127 18186145 218 18201167657882863541 18785283 64 18188771794267966924 20339313 130 18342461396216892830 20671657 1 18342737472208605353 20681677 76 18335416915654709815 21041028 32 18269557147965672900 21478907 32 17761212111982521330 21524375 3 17767125680653016524 21639500 275 18342449400283421469 221490 88 18261683648194163554 22854114 111 18339363083881527917 22943178 12 18113617923930504075 23175994 123 18340488842154696095 23419403 2 17484766413252849352 23559900 14 18040434412816342527 3286 77 18334577932173764071 3524813 1 18187076218256646909 49207404 50 18044946902820131745 5104073 3 18261398866783206003 6049 1 18113614586598412717 6438718 38 17415276118477967545 7364860 26 18411699919771447078 7471813 234 17988064622129525709 7808743 9 17255123870416876388 81228 2 17835528115872569098 84936 182 18127974315567884880 9709674 26 18260834842761497003 9971528 1 18272645706498854306 9981440 41 17763170737133039872 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.91 7.81 3.14 0.92 6.19 1.94 -0.13 -2.02 0.01 -3.82 -0.79 0.23 0.44 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 707.483 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 26 38 36 32 46 30 17 27 31 45 5 33 44 20 12 47 11 34 6 35 16 29 42 14 21 43 4 23 22 13 41 9 19 37 15 10 8 25 39 7 28 24 2 3 40 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.6 10 -0.15 11 0.14 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.29 17 0.14 18 0.4 19 0.15 2 -0.62 20 0.15 21 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 4 0.1 5 0.72 6 0.17 7 0.34 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 17 hydrophobe 1 3 acceptor 4 1 2 3 5 cation 6 2 3 5 6 7 8 rings 6 4 9 10 13 14 15 rings 17 0 0 0 1 1 0 0 1 15