53495148 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 24 26 26 27 28 28 29 29 30 30 30 31 32 34 34 34 10 14 18 21 25 54 25 33 34 33 10 15 9 10 11 12 35 36 13 37 25 38 39 16 17 15 22 23 19 40 20 41 19 20 42 43 24 44 45 26 46 27 47 28 29 27 48 49 31 50 32 51 31 32 33 52 53 55 56 57 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 10 11 37 13 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 4.3866 -2.3506 8.6858 8.2522 -9.3267 -9.0141 3.3572 4.1354 5.5702 3.905 3.1379 6.4661 1.7025 3.822 3.3025 1.0387 1.0042 -1.0216 -0.3234 -0.3579 -2.9665 3.8377 2.7808 -4.4269 7.874 3.3153 2.7933 -4.8395 -5.3718 -7.1418 -6.197 -6.7291 -8.5572 -10.7431 5.9675 5.6119 3.3762 6.5097 6.086 1.561 1.5083 -0.7721 -0.8967 -2.5227 -2.8629 4.2437 2.3704 3.3178 2.3912 -4.1117 -5.0648 -6.4971 -7.4285 9.6009 -11.1121 -10.9917 -11.2144 1.1274 -1.0929 -1.5191 -2.3918 -0.5495 1.035 0.8299 -1.2757 -1.7201 0.1842 -2.1799 -1.3089 -1.8969 2.5438 2.1845 -1.163 -2.3611 -1.357 -0.8929 -2.0911 -0.3371 3.877 3.1973 -0.1796 -1.8057 4.8597 4.5264 0.7176 -0.9302 0.1137 0.8643 -0.7833 0.2657 -0.4906 -1.3262 -2.8127 -3.2416 -0.2187 -1.7366 -0.8029 -2.9336 -0.3161 -2.4547 0.6648 -0.8517 4.1446 2.948 5.8979 5.3043 1.3067 -1.6346 1.5686 -1.3887 -1.8405 0.5172 -0.7859 -1.1919 1.6031 -0.2934 -1.4967 0.5574 0.3581 -1.2823 -0.743 0.3192 0.5115 0.2599 0.2374 -0.6555 0.0994 0.7982 -0.4492 1.0824 -1.0153 -0.1642 0.9506 -1.1471 0.7484 1.2387 -1.283 0.4418 -0.4485 0.3942 -0.8508 -0.5434 1.1417 -0.1288 -0.8286 0.8564 -0.4265 0.158 1.4554 0.621 0.2665 -0.7526 -1.5902 1.9653 -1.79 1.7519 -2.0178 0.8201 1.7125 2.2095 -2.2575 0.7161 -1.4941 -1.0952 1.9102 -1.6 1.4261 -1.3496 0.3701 -0.8657 0.8515 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0330456C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.5652 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194964269325282850 10673678 19 18271247230903245211 11621639 179 18335137618511710292 12166972 35 18272653437592728280 12664476 115 18040996224603294247 13617811 41 15554454011651971609 13878862 14 18336249236887149109 14068700 675 18059580149057299608 14117953 113 18343304743163033494 14556957 393 17632583730468800393 14725015 67 18334292041802153628 15183329 4 14333133005245809395 15198563 99 18194419805897236156 15328684 2 13768473229824076901 15347590 135 11530762639625491166 15392192 104 14634874145919960057 15419008 47 17822287946684396109 15439362 3 18194123156595430520 15840311 113 17775279483023150594 15849732 13 18131351887188570974 18335252 114 18413106156520348054 19301679 30 18047743803585300322 23576562 1 18339930436857124678 24893992 56 18334294270795488475 249057 3 18343021090675261854 3044373 193 18410014342929756067 335352 9 18343024380968136414 335507 130 18060417998476591735 397830 11 18042695069243255723 44317340 157 18340767139335434739 4625314 4 18411139169490796843 5109719 28 18188214303613572761 58902169 19 18060128869256100375 59521099 67 18131349722140406816 6086070 43 18339375153330733330 9663363 56 18411418390015852602 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.23 28.66 4.45 1.25 62.78 6.98 -0.02 -7.23 2.84 -11.62 0.4 -0.64 0.25 1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1440.195 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 2 4 22 17 29 9 25 7 19 23 24 5 3 21 11 13 27 15 10 14 6 16 20 28 8 18 26 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.08 10 0.33 11 -0.18 12 0.06 13 0.03 14 0.04 15 0.23 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.15 23 -0.15 24 -0.14 25 0.66 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.09 31 -0.15 32 -0.15 33 0.63 34 0.28 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 25 anion 5 1 7 10 14 15 rings 6 13 16 17 18 19 20 rings 6 14 15 22 23 26 27 rings 6 24 28 29 30 31 32 rings 34 0 0 0 1 1 0 0 1 1