1614172 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 16 16 9 9 9 7 7 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 2 2 3 4 5 6 6 7 8 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 15 16 16 16 17 19 19 20 20 22 9 11 17 22 18 18 18 11 13 21 9 10 23 24 25 26 16 27 28 14 14 15 18 15 17 21 29 30 31 32 19 20 33 22 34 35 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 -1.3987 -1.74 4.3671 4.0298 4.0477 -0.5932 2.0542 -4.1864 -2.9035 -5.465 -0.1235 2.1466 0.3322 1.2251 1.6998 -6.7041 -0.2109 3.6203 0.3267 -0.525 1.6839 -1.683 -4.1974 -4.1923 -2.8856 -2.9122 -5.4478 -5.5155 2.4028 -7.6067 -6.6966 -6.7647 1.2821 -0.3006 -2.4983 2.2906 -2.8303 -0.5709 1.2832 1.277 -0.2332 3.8145 2.1032 1.2725 1.2613 1.0358 0.3188 -1.2186 1.3599 -0.998 2.1403 -2.5512 0.5709 -3.7104 -4.8356 2.718 -4.4978 2.7376 2.777 0.6269 0.6341 0.5871 0.637 -1.8246 1.5214 2.7491 2.8113 -3.7625 -5.8412 -5.1505 0.0466 -0.7044 -0.0565 -1.1301 1.0443 0.0309 -0.0102 0.093 0.0712 0.0671 0.0248 -0.0145 0.014 0.0026 -0.0088 -0.0123 0.0197 -0.0408 0.5424 0.3455 -0.0046 -0.3199 0.9886 -0.7738 0.9564 -0.8193 -0.7969 0.9664 -0.0302 -0.0256 -0.922 0.8505 1.0499 0.6765 -0.5982 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0018A15C00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.3334 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 10050765 1 18122625226660813608 10090160 65 18338794516670241093 10693767 8 17914614951839576639 1100329 8 18411978095981575192 11578080 2 16700040797841955074 116883 192 18051977218759825742 11719270 70 18337664201526182961 12730499 353 18337119947808098273 12788726 201 17614553070210185395 12969540 37 17614284360362055455 13052359 8 18338797917788330963 13140716 1 18339071696183959121 13540713 4 17914621803029922008 13540713 5 17898565634682003844 13836976 161 18335425634311986741 138480 1 17690280413698425803 14178342 30 18194665189719880552 14790565 3 18410295826480635693 14863182 85 18263657160134008477 14866123 147 18410849980072503218 15927050 60 18412260623415742622 16728300 4 17245523609434738354 16945 1 18266179620549907744 17138139 8 17773006827180468607 19427546 20 18120105132934690956 19427546 62 18410293636105661649 19591789 44 18266742376855676654 20028762 73 18272362045368044199 20642791 13 18124862715046460294 20645477 70 18046062658494515657 21041028 32 17689991658404073414 21054139 6 18271512162045870165 21197605 99 18337122275981462603 22956985 138 17686053903469997451 23558518 356 17901101137942981688 23559900 14 17617647762194334265 23845131 108 18335416860200228915 3060560 45 18337675217621704341 3091708 16 9195502170281073443 3178227 256 18337966610094711169 335352 9 18411419488651371668 33824 294 18266179431571444217 3421961 26 17906169552071992073 59025328 239 16406732993184449743 6025842 7 18194680372497849797 81228 2 17974280225097948962 9777508 108 18196646517851987489 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 428.67 8.81 6.26 0.73 14.12 8.43 -0.03 -9.65 0.02 -0.07 0.13 -0.2 0.08 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 880.296 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 249.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 34 31 8 3 4 42 40 38 33 35 24 26 28 22 10 32 18 7 30 21 23 29 36 12 5 37 39 1 6 27 19 9 14 20 41 11 25 13 15 16 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 -0.33 11 0.41 12 -0.14 13 0.36 14 0.07 15 -0.15 17 -0.01 18 1.16 19 -0.15 2 -0.08 20 -0.15 21 0.48 22 -0.11 29 0.15 3 -0.34 33 0.15 34 0.15 35 0.15 4 -0.34 5 -0.34 6 -0.62 7 -0.56 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 16 hydrophobe 1 6 acceptor 1 7 acceptor 4 1 8 9 10 hydrophobe 5 2 17 19 20 22 rings 6 6 11 12 13 14 15 rings 22 0 0 0 0 0 0 0 1 1