53239977 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 17 8 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 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 12 13 14 14 16 16 17 17 18 19 19 19 13 15 11 12 15 19 29 7 9 11 7 12 15 20 10 13 14 10 21 22 23 24 16 17 25 18 26 18 27 28 30 31 32 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 9 5 21 10 8 22 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 -3.9144 4.2318 2.1697 5.4485 0.7184 3.1054 1.8261 -3.1099 -0.65 -1.7579 0.9419 3.2222 -4.1507 -3.345 4.2824 -5.4269 -4.6211 -5.6621 6.6917 1.6901 -0.7391 -1.6968 0.1384 4.1805 -2.5512 -6.2494 -4.8048 -6.6557 5.427 7.5176 6.7068 6.7773 -2.2565 1.6913 -2.2383 0.3729 -0.3841 -0.0991 0.4229 0.1242 0.1397 -0.404 -1.6959 -1.4237 -0.6316 1.4316 0.7181 -0.08 1.9834 1.2275 1.1015 1.4597 1.0437 -1.2982 -2.4007 -1.9185 2.0389 -0.6551 3.001 1.657 -0.3767 0.4044 1.874 1.5662 -0.8508 -1.1119 0.527 0.3573 -0.022 -0.1001 -0.2567 0.2308 -0.1794 0.3724 0.3646 0.2897 -0.3084 0.6561 -0.3374 -0.4223 0.542 0.0029 0.2462 -0.5567 -0.7784 0.9866 0.5505 0.4085 1.0851 -0.8401 0.8742 -0.0855 1.0405 0.4055 1.0189 -0.7391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C60A900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.9295 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18261109639485685197 10366900 7 16702014254380078875 10595046 47 18411979144322665547 10912923 1 18340767049025161739 11089746 13 18201433696990101736 12107183 9 17618504277246070635 12236239 1 18342736303982860086 12788726 201 17417253109509959105 13073987 5 18335143047175623091 13167823 11 18410854326784751587 13631057 29 18268988859980215615 13760787 19 18342455933071304767 14251718 22 17917711313974360389 14350574 20 11959726070992706609 14528608 73 18411140250919975428 15048467 5 18410573972361826153 15196674 1 18410293584180730891 15348495 7 14562823195674783380 17834072 33 18412261735758647639 20511986 3 18336249172683769529 20645477 70 18338799992173515678 21054139 6 18338227288512986518 21065198 48 18411133602695839859 21150785 3 16558743533799022957 21709351 56 18336542806428234396 23402539 116 18412259566610194380 23402655 69 18412262822311715375 23559900 14 18131059468265697873 245318 6 17099203114313742036 25147074 1 18337374003139247234 2767999 5 18334574655198340308 2916195 48 18059005203043721608 300161 21 18409444765614696895 34797466 226 17203333346252714445 34934 24 18410290285782705283 3545911 37 18412263935040353081 4073 2 18186808001939229906 4214541 1 18413107234815569507 42630746 31 18408885110318299718 4325135 7 18411135861890640895 441001 317 18201720652323840409 474 4 18041002859795113625 5104073 3 18187933837315574731 542803 24 18259705588484656841 543368 44 18413670214813052753 59682541 52 17417547830519108628 59755656 215 18340495470048804998 77779 3 18410857616750546011 9971528 1 17822579308818045110 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 377.05 15.19 2.06 0.8 6.98 0.58 0.06 -6.45 0.71 -0.96 -0.03 0.01 -0.01 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 795.279 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 212.6 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 16 5 30 28 22 10 19 27 31 2 13 29 9 4 24 17 11 21 23 7 12 3 32 6 20 8 25 18 15 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.18 11 0.16 12 0.16 13 0.18 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.62 4 -0.73 5 0.03 6 0.09 7 -0.15 8 0.03 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 donor 6 3 5 6 7 11 12 rings 6 8 13 14 16 17 18 rings 19 0 0 0 1 0 1 0 1 2