58291236 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 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 2 2 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 20 21 21 6 7 13 18 18 6 8 6 9 10 8 11 12 14 22 15 23 16 24 17 25 14 15 26 27 17 28 29 19 20 21 30 31 32 33 34 1 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 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 -2.6279 3.786 3.9918 -2.4988 -0.3417 -1.7777 -4.109 -3.8383 0.3367 0.3673 -5.4161 -4.9159 2.4327 1.724 1.7544 -6.4642 -6.2197 4.4989 5.9766 6.82 6.5208 -0.194 -0.0952 -5.6145 -4.7361 2.2463 2.3022 -7.4837 -7.0476 6.6002 7.8907 6.6225 7.5988 5.9294 -1.5941 -0.3326 0.7129 0.9624 -0.184 -0.133 -0.7124 0.6462 0.8692 -1.2869 -1.1888 1.5584 -0.2831 0.8197 -1.3365 -0.2651 1.0911 0.2176 0.139 0.7059 -0.4057 1.7377 -2.1264 -2.2462 2.62 1.6427 -2.196 -0.6128 1.7948 1.7693 0.6145 0.1808 -0.4514 -0.8205 0.1241 -0.6867 1.3844 -0.1917 -0.2767 -0.1356 0.1712 -0.0174 -0.8901 0.1996 0.3613 -0.0152 -0.5505 -1.027 0.0628 0.3592 0.1735 0.3854 0.188 1.2916 -0.9102 -1.2725 0.7096 0.5069 -0.1593 -1.5073 0.44 0.5048 0.1749 1.433 1.0799 2.232 -1.0312 -1.7186 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0379742400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.1319 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.444 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18410288151468965024 10299344 5 17385443220195045906 10638233 991 16298681550513231062 106641 1 18041277764105000816 10906281 52 17749690522802557326 11045977 3 18202280342307153522 11089746 13 17989481931119213485 11315181 36 17967819375136531965 11646440 116 18342466945277885409 12091667 2 18202563982348359799 12166972 35 18335988639878611868 12236239 1 17458346346953373292 12516196 113 18260548926767236972 12616971 3 17385446556688608359 12730499 353 17989491810208944622 12838862 33 18262222371038577173 13073987 5 18336831879845578611 13403585 85 18342174462458282681 13533116 47 18201157638146798178 13668630 136 13695868112532152728 13685833 64 12540695911912790952 14251752 14 13038914295696989858 14251764 18 17603588551274192854 14251764 46 18410573989451693198 14341114 176 18060139847403602360 14849402 71 18116158942405335412 14933364 13 18202284701746515912 15048467 5 17561080315437926168 15348495 7 18200308952328865130 15461852 350 18131345333052153317 15716309 27 15574713594839090835 1813 80 16226052145625041814 18681886 176 18409729603207947993 19489759 90 18408886239794147161 20157964 124 16702303456303303988 20281389 69 18411980252308209496 20735858 18 18333447651447726146 21033648 29 18059561547242294994 21130935 74 18410576154168802851 21150785 3 10952045676360352986 21267235 1 18260840319097630087 21641784 216 14835860498667929786 220451 1 16732985336106991090 22224240 67 18410006658916830458 23035841 295 17894347774632695026 23198884 109 15410896258332534067 23402539 116 18411416228850146367 23522609 53 17024052405093184612 23559900 14 18272650151351883130 23622692 88 18187082871018388143 25147074 1 17750803335854482750 2916195 48 18202278121519060513 29717793 49 9151172073794977298 300161 21 18408882902641513863 34797466 226 17418098728229800724 3545911 37 18412829075063247919 4073 2 18261116317975688658 4340502 62 17203613683627412950 465052 167 16081091476457648570 5104073 3 18263932051279289195 542803 24 17675926503818893590 59682541 35 18338802320646677163 59755656 215 18340774758370548022 59755656 520 18412538825495310327 636775 72 18130506349683120545 67856867 119 18115312301255760653 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.3 18.3 1.39 0.95 8.06 0.14 -0.09 -2.77 -3.8 -1.44 -0.03 1.31 -0.14 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 906.277 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 24 16 15 5 12 26 19 27 28 20 18 3 23 2 13 21 7 14 9 4 11 6 17 22 8 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.71 19 -0.12 2 -0.23 20 0.14 21 -0.3 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 33 0.15 34 0.15 4 -0.57 5 0.05 6 0.33 7 0.04 8 0.23 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 5 9 10 13 14 15 rings 6 7 8 11 12 16 17 rings 21 0 0 0 0 0 0 0 1 1