5090 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 16 8 8 8 8 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 1 2 2 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 17 17 18 18 19 19 19 20 20 21 21 22 4 5 10 19 9 14 14 7 8 9 12 13 11 14 23 24 15 16 17 18 15 25 16 26 27 28 20 29 21 30 31 32 33 22 34 22 35 36 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 4.6836 -2.846 -4.4931 5.2761 5.303 -1.0698 0.3367 -2.1725 -1.4186 3.0137 -2.3077 1.0079 1.0168 -3.3148 2.342 2.351 -2.3444 -2.3999 4.6029 -2.473 -2.5287 -2.5653 -1.0229 -1.0965 0.4978 0.5137 2.8358 2.8529 -2.2734 -2.3726 4.0729 5.6246 4.0869 -2.5013 -2.6003 -2.6653 -0.2785 2.9316 1.3377 0.1136 0.1465 1.4752 1.048 0.7146 2.9153 0.2312 -0.7419 0.8147 0.8689 1.6516 0.4076 0.4618 -1.442 -1.4308 -2.0549 -2.8308 -2.8198 -3.5197 3.464 3.3982 0.9457 1.0426 0.2267 0.3241 -0.919 -0.8993 -2.4064 -2.4406 -2.3666 -3.3759 -3.3564 -4.6011 0.0024 0.0054 0.0538 -1.2684 1.2503 -0.0158 -0.0113 0.006 -0.0565 -0.0027 0.0023 -1.2167 1.1986 0.0279 -1.2125 1.203 1.2083 -1.2071 0.0428 1.205 -1.2104 -0.0043 0.8037 -0.9842 -2.1684 2.1471 -2.1631 2.1565 2.159 -2.1553 -0.8444 0.043 0.9528 2.1439 -2.152 -0.007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000013E200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.2398 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.466 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17846213324252982388 10616163 171 18410578392157636294 107951 10 18041570117954641795 11370993 144 17346333578393822538 11405975 8 18342175579191984480 11552529 35 17917432089592304538 11578080 2 17773873288960497425 12035758 1 18270982210305033091 12236239 1 17603591785511790837 12363563 72 18122623018298121567 12500047 106 18339919307974354860 12553582 1 18049734215039363927 12616971 3 17095521782396309904 12633257 1 16987736747039636963 12714826 92 18200607984952526832 13140716 1 18340492291251091137 13257819 101 16517642544292930989 13583140 156 17917418848735476288 14844126 61 18410847797917614379 14866123 147 18410857690140088883 15042514 8 18409173233872365971 15099037 8 18188777274202904284 16752209 62 18261940921794577985 20645476 183 17822293449091337465 20681677 155 18408321060177972240 21133410 52 16329330738286616974 21452121 199 18048312541972110512 21731516 1 18050294970464619231 23402539 116 18342448198014955901 23419403 2 13755214364795574999 23503958 8 18336262426995413234 23557571 272 18270953665140442216 23559900 14 18342454812643847448 23598288 3 18043271174243342185 23728640 28 18409731738218404235 4015057 19 17774138172215078144 44062 13 18340772555173650670 4921388 177 18334014994931086626 5281201 14 11674879953620025794 5309563 4 18050009097046804563 5364581 5 18126827499903904704 559249 180 18119243970279388786 5924683 9 18271234001987599478 602551 16 18412260632215757712 633830 44 16878518843202070464 7970288 3 18048320234301697442 81228 2 18339915039399283537 9709674 26 18343023255301381750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 433.12 9.36 3.52 1.27 12.59 1.39 0.01 2.48 -0.05 -5.01 -0.01 0.36 0.39 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 934.9 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 4 5 3 6 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.2 10 -0.01 11 0.03 12 -0.15 13 -0.15 14 0.71 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.11 2 -0.43 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 4 -0.65 5 -0.65 6 -0.17 7 0.03 8 -0.01 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 6 8 9 14 rings 6 11 17 18 20 21 22 rings 6 7 10 12 13 15 16 rings 22 0 0 0 0 0 0 0 1 1