49795805 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 39 40 41 9 9 9 8 8 7 7 6 6 6 6 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 15 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 28 27 27 27 9 13 16 16 18 33 22 28 9 10 12 11 13 14 15 16 17 29 30 19 22 17 31 32 20 23 26 34 21 35 24 27 36 25 37 25 38 39 28 40 41 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 2 1 2 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 39 40 41 -6.647 -4.7534 -5.0689 0.864 -1.3985 -1.5413 6.1225 2.7041 1.3334 3.079 0.5678 3.3707 1.9284 4.3567 1.251 -0.8602 2.6272 -2.9245 5.068 -3.4129 -4.7749 4.9226 -3.7982 -5.6486 -5.1603 6.306 -5.2974 6.7846 4.4397 1.7037 0.7159 3.1307 -0.9926 4.6723 -2.7346 4.4236 -3.4966 -6.7128 -5.8416 6.8778 7.7449 2.3009 3.1768 2.6227 0.1958 -3.2498 -0.982 2.2285 -0.9514 -1.0175 0.3874 -2.17 -2.1131 1.0394 1.0328 -3.3133 -2.1896 -3.288 -0.7085 1.1035 0.5703 0.839 1.6058 -1.7185 -0.1711 -1.4499 1.736 2.2063 2.2776 -2.1124 2.0516 -4.2476 -4.1929 -0.1856 0.6742 1.3606 1.583 -2.7314 0.0174 -2.2356 1.8037 2.7817 -0.1492 0.4629 -1.6101 0.4975 0.5393 -0.0461 1.2297 -0.1361 0.0918 0.1517 -0.0764 -0.5634 0.5304 0.0907 -0.5017 0.174 -0.7414 0.0902 -1.1019 -0.1782 -0.0437 1.2183 0.4928 0.3591 0.6273 -1.1302 -0.3294 0.052 -0.7536 0.8369 -0.658 -1.0721 -0.3621 -2.0191 -0.4921 2.183 0.7182 0.4702 0.9409 -2.0485 0.0831 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D2DD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.7781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186805786036369737 10050765 1 18411138056467026454 10190206 1 18059031535562547072 10369192 42 18337955700729911124 10411042 1 17620195330647389270 10675989 125 18195531389406287226 10816530 90 18337676300829318766 10883706 89 17678434404417246130 12107183 9 18261096466963738666 12293681 160 17775292694195074754 12403259 415 18337119986062266795 12422481 6 17821442457129791268 12769317 202 18201993339596932176 13540713 4 18338254716116473610 14294032 229 18198909287023079199 14790565 3 18120941861214856332 15081414 286 18342187656228414472 15183329 4 16128664054456851804 15196674 1 18410576154600844891 15927050 60 18340206410092433782 15961568 22 18186240640874904789 1601671 61 18336264652178557340 18608769 82 18268154343439461059 19053607 189 18339913849045016176 19611394 137 17679880476655923859 20554085 129 17774426275201539642 21033648 144 18271535268574932883 21033648 29 18113627755258428827 21279426 13 18272663346346127790 21756936 100 18340761654045311862 22393880 68 17632288042558699926 23559900 14 18125720089224764867 23569914 152 17125661414405577356 2747138 104 18043551575827019275 2748736 6 18409157814233450300 2838139 119 18342169025113815574 3411729 13 18334855005051979210 3459 39 18269817839927935176 4058900 60 18334867099595534218 4073 2 18260554420325937867 44249763 50 17702092771947486158 5104073 3 18260551078667211147 5265222 85 18051140478101348780 5385378 56 18341342153762976154 636775 72 18196650920547562792 7288768 16 18186518821706767987 7808743 9 18335700589174595715 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.7 17.33 4.05 0.97 2.03 1.19 -0.08 -17.98 -0.55 0.83 -0.5 -0.65 -0.37 1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1195.574 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.5 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 28 13 34 31 19 24 5 35 2 32 17 33 37 11 26 14 40 20 6 27 15 39 25 10 38 36 3 16 7 29 18 41 9 8 4 30 21 22 12 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.34 10 -0.05 11 0.09 12 -0.15 13 -0.01 14 0.05 15 -0.15 16 0.54 17 -0.15 18 0.12 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 1.16 28 0.16 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 5 -0.57 6 -0.55 7 -0.62 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 4 8 9 10 13 rings 6 18 20 21 23 24 25 rings 6 7 14 19 22 26 28 rings 6 8 9 11 12 15 17 rings 28 0 0 0 0 0 0 0 1 2