68297322 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 33 34 35 36 37 38 35 16 8 8 7 6 6 6 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 2 2 3 3 4 4 5 5 6 6 6 7 7 9 10 11 11 12 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 22 19 8 13 7 12 9 22 8 14 8 10 11 9 15 10 23 15 26 16 24 25 14 17 18 27 19 28 29 20 30 21 31 32 33 21 34 35 36 37 38 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 28 29 30 31 32 33 34 35 36 37 38 -8.3882 2.6702 -3.6074 -2.2517 2.7156 0.4984 -2.2604 1.9261 -1.5799 -0.2005 -0.1821 -4.4004 4.1989 4.0226 -1.5615 -5.7849 5.4631 5.1533 -6.6517 6.5653 6.4148 -2.7596 0.3141 -3.9261 -4.483 0.3045 -2.0766 -6.2557 -5.6829 5.5882 5.0471 -6.219 -6.8403 7.5528 7.2836 -3.4362 -1.9365 -3.3169 -0.2569 -1.68 -0.1066 2.2437 0.8556 -0.1645 -0.1168 -0.1899 1.0627 1.0386 -1.344 -0.9095 -0.8858 0.4724 -1.32 -0.2942 -1.4259 1.3178 -1.112 -0.5675 0.7869 2.5961 1.9672 -0.9892 -1.9153 -2.3073 -2.2439 -0.208 0.7357 -2.4824 2.3774 -1.1815 -2.1169 -0.9653 1.4393 1.8233 2.7499 3.5318 1.1917 0.2381 -0.9798 -0.3763 -0.2322 -0.3643 -0.7764 -0.1511 -0.4737 -0.2676 -0.6671 -0.1074 0.3122 0.0312 -0.8729 0.0459 0.5984 0.0375 0.9845 0.5983 0.3217 0.9092 -0.0299 0.8796 -0.5356 -0.7854 -1.1219 -0.9417 0.4112 0.8152 -0.1772 1.9863 0.5971 0.8174 0.3261 1.2864 1.6141 0.8126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412226A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.0356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342742923155002915 106641 1 18341334483114545459 12166972 35 17530965800002398796 12236239 1 18260261932878610396 12390115 104 17846228695793384809 12596602 18 18113896035436067592 12916748 109 18341895182362431894 13073987 5 18339355272005741258 13140716 1 18198057195512565711 13533116 47 18335697226716642354 13540713 4 17913500034643540453 13685833 64 17822010917267718435 13885169 127 17676202452027321309 1420 363 18040997345162776006 14251764 18 18272933851918471863 14341114 176 18335137600893509854 14674994 50 16806185378935229099 15048467 5 16415765232477969639 15196674 1 18339355272016375180 15338160 23 17703236105411927545 15716309 27 18260267469223576923 17492 89 18193552268724976562 18335252 114 11312057626002796499 18335252 98 17822012016979897298 19489759 90 14779540162818278365 21150785 3 14707213223145074878 21236236 1 18342454803626911133 21267235 1 18409168788591997966 21304253 13 17846500361661046681 21623969 137 18334580143982155835 21792934 111 18411411822361971665 22224240 67 17989487437874266855 22956985 138 14492407035300233392 23402539 116 18272076223699463087 23559900 14 18261663887107494396 23576562 1 10591460803967115499 249057 3 9583514321922728850 34797466 226 17775289396224634796 350125 39 18342454850454897952 3545911 37 18408036325969715958 4214541 1 18340478990027252844 4340502 62 17676204680150503498 5104073 3 18339914906160053578 542803 24 16988839497489037070 57724786 102 15410029899057228522 59682541 35 18335985367397680939 6009941 240 17603585202402501237 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.82 19.58 1.91 0.97 15.73 0.85 -0.07 -3.12 -8.59 0.16 -0.19 0.95 -0.07 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 931.4 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 33 36 37 34 23 29 19 15 12 2 7 3 8 17 26 18 31 30 16 22 38 14 13 9 28 24 11 5 4 32 39 10 20 25 21 6 35 27 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.23 10 -0.15 11 -0.15 12 0.28 13 0.04 14 0.23 15 -0.15 17 -0.15 18 -0.15 19 0.23 2 -0.08 20 -0.15 21 -0.15 22 0.28 23 0.15 26 0.15 27 0.15 3 -0.36 30 0.15 31 0.15 34 0.15 35 0.15 4 -0.36 5 -0.57 6 0.05 7 0.08 8 0.33 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 5 8 13 14 rings 6 13 14 17 18 20 21 rings 6 6 7 9 10 11 15 rings 22 0 0 0 0 0 0 0 1 1