11314994 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 8 8 8 8 8 8 8 8 7 7 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 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 33 18 34 17 18 19 35 20 36 19 20 11 13 27 12 14 28 12 21 22 23 24 15 17 25 16 18 26 19 29 30 20 31 32 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 9 15 17 25 1 1 14 10 16 18 26 3 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 3.9962 -4.023 2.8823 -2.8542 6.3147 -6.3259 5.5908 -5.5944 1.7509 -1.7522 0.678 -0.6766 3.0559 -3.0526 4.1363 -4.1377 3.2896 -3.2721 5.3962 -5.4023 0.7257 0.7682 -0.7215 -0.7735 3.0324 -3.0389 1.6746 -1.6804 4.4014 3.777 -3.7873 -4.3941 4.1351 -4.1719 7.146 -7.1592 2.1067 -2.0966 2.2526 -2.2499 -1.6297 1.6002 -0.3681 0.3614 -0.2009 0.2124 0.1641 -0.1373 0.0845 -0.079 -0.7595 0.7523 1.5771 -1.5744 -0.8729 0.8569 1.2315 -0.4003 -1.2025 0.4363 -0.1547 0.1624 -1.1959 1.2059 -0.3278 -1.785 1.7805 0.3144 3.0717 -3.0591 -1.7202 1.6877 0.8533 -0.8337 -1.1173 1.1043 -0.5239 0.5433 1.226 -1.2195 -0.606 0.5926 0.3055 -0.3288 -0.0099 0.0065 -0.6974 0.7022 -0.1814 0.1731 0.1305 -0.1195 0.5541 1.2428 -0.5869 -1.2598 1.0611 -1.0642 -0.8166 0.8113 -1.6698 -0.8501 0.857 1.6741 0.7442 -0.7162 -0.011 0.0331 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ACA73200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.6843 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.438 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18336264626487939797 10366900 7 11239992360688891758 11089746 13 18412822473814519493 11315181 36 17846501430442732163 11405975 8 18408044034697423592 12616971 3 18261396671532787997 12730499 353 8574708018899268172 13167823 11 18337953492953358786 14251718 22 8718824288678829730 14251732 16 8718818791115390143 14251758 9 17967531268176421893 15183329 4 18259981552781157919 15788980 27 18412266159321800386 18186145 218 17386001818755759048 19489759 90 17775284928878034377 20645477 56 17894628133049654223 21709351 56 18408882953595747782 2297311 6 11386371417895359651 23402539 116 18412541015896345903 23559900 14 18410291436765414536 26918003 58 18272652337748771050 3004659 81 18410573985547103184 4073 2 18188213212343531498 4214541 1 18410013247486040875 4325135 7 9007052465918088411 5104073 3 18337956795566588088 542803 24 15357417116105051662 559249 180 18410572877562111407 59755656 215 18262519182879583470 59755656 520 17385445423608591635 633830 44 17458626773673233672 67856867 119 18341610486049960080 9971528 1 18186518843308107692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.67 16.52 2.03 0.98 0.1 0 0 0.06 0.05 -0.05 0 -0.01 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 695.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 13 11 5 15 16 17 9 6 3 12 2 8 14 10 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.65 10 -0.9 11 0.27 12 0.27 13 0.33 14 0.33 15 0.06 16 0.06 17 0.66 18 0.66 19 0.66 2 -0.65 20 0.66 27 0.36 28 0.36 3 -0.57 33 0.5 34 0.5 35 0.5 36 0.5 4 -0.57 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 3 1 3 17 anion 3 2 4 18 anion 3 5 7 19 anion 3 6 8 20 anion 20 2 1 1 0 0 0 0 1 1