53299661 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 42 43 8 7 7 7 7 7 7 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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 16 17 17 17 18 18 19 20 22 22 23 23 24 24 25 21 3 9 12 6 34 13 15 6 12 16 21 9 10 26 27 28 29 11 30 31 14 32 33 13 21 35 36 37 16 19 20 18 19 22 20 23 38 39 24 40 25 41 25 42 43 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 12 2 5 13 4 21 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 42 43 -1.6585 -2.844 -3.574 0.7767 -1.5455 -2.7534 0.6008 -4.9396 -3.4321 -5.6065 -7.1155 -1.557 -0.4325 -7.7781 1.832 1.7406 4.2614 4.1701 3.1719 2.9931 -0.5647 5.5843 5.4068 6.6769 6.5868 -5.1559 -5.4123 -3.4531 -3.0704 -5.4114 -5.166 -7.5644 -7.3172 -4.4923 -7.6217 -8.8563 -7.3746 3.2255 2.9118 5.6753 5.3633 7.6616 7.5091 -1.2339 1.04 2.1627 1.3277 2.8322 3.2475 -1.4427 -0.1426 -0.2567 -1.4997 -1.348 1.4684 0.7411 -2.6868 0.583 -0.8809 0.3758 -1.0694 1.1584 -1.6677 -0.7203 0.9526 -1.8543 0.1688 -1.2552 0.4942 0.3295 -0.8115 -0.7682 -2.166 -1.9696 -0.9061 -0.6655 2.308 -3.385 -2.5552 -3.139 2.2232 -2.7302 2.0139 -2.9195 0.5846 -1.8261 0.7022 0.3709 0.1111 -0.0408 -0.0713 -0.0878 0.4943 -0.0201 0.1905 -0.265 -0.46 0.1849 0.1994 -0.7436 -0.0165 0.2658 -0.2421 0.0367 -0.269 0.2759 0.4868 -0.4932 0.0483 -0.466 -0.1914 -0.8883 0.8519 1.1394 -0.7122 0.584 -1.1527 0.4371 -1.2938 0.5102 0.0849 -0.8782 -1.6553 -0.4729 0.4823 -0.7005 0.2512 -0.6503 -0.1855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D49CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.6307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.791 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18272374191925992395 10411042 1 18411980304428208497 10595046 47 18408605829784631504 11089746 13 12396302581728712663 11524674 6 15985103029142586215 11963148 33 18342730832427764551 12107183 9 17469600707715713272 12166972 35 17894350007799483101 12236239 1 18413673495619109344 12403260 363 18335425647096642060 12592606 108 18270958068822064935 13631057 29 18412543198019281169 13668630 136 17632867408283250262 13673619 4 17847058909172087067 13862211 1 18411420631044028771 14347332 77 18410570652457361015 14767858 380 18333732455008345127 14931854 50 18040985264258782743 15131766 46 15504648458654712958 15196674 1 18335987454941820248 16087824 20 18338234848937490853 17492 89 18268147543926079950 18681886 176 18411133641587773184 19427546 20 18335419011957829925 200 152 18201438052165704024 20028762 73 18342457040820069623 21130935 74 18198901410723030122 21236236 1 18410859819868360913 21267235 1 18411705391359601403 21315763 28 18409729531053574266 221357 26 18412262848255469152 22224240 67 10159707898060499383 23402539 116 18409729525872513796 23522609 53 18125755406693549337 23559900 14 18409725196551111513 23569943 247 17623302572504553526 283562 15 18336265648573923777 3004659 81 18113893897059350827 335352 9 18333456452811830790 34797466 226 17418097646378141852 350125 39 18410577262296329432 3633792 109 16370990867915175243 4214541 1 18336268929866056168 4325135 7 18411138043285770807 465052 167 18130227155169668815 484989 97 17824550901430703131 5104073 3 18335143030080416856 5969126 39 18412259537326385405 59755656 215 18333450953977416066 7495541 125 17775280573660026528 9709674 26 18336839580511151538 9996256 80 18412829062246820354 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 478.73 18.51 2.71 0.7 11.48 1.24 0.02 -12.34 4.63 3.16 0.15 0.09 -0.11 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1050.276 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.8 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2011.04.04 1 2 5 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.57 12 0.27 13 0.19 15 0.44 16 0.44 19 -0.14 2 -0.49 20 -0.14 21 0.77 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.29 34 0.37 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.17 6 -0.06 7 -0.66 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 14 hydrophobe 1 4 acceptor 1 7 acceptor 1 7 donor 5 2 3 5 6 12 rings 6 15 16 17 18 19 20 rings 6 17 18 22 23 24 25 rings 6 4 7 13 15 16 21 rings 25 0 0 0 1 1 0 0 1 6