54420755 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 16 8 8 8 8 8 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 1 1 1 50 3 1 1 1 1 2 3 4 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 2 4 5 6 14 25 53 8 9 15 26 12 14 19 10 16 27 11 13 28 18 21 22 13 29 30 31 32 17 33 17 34 35 20 36 37 38 39 20 24 40 41 42 43 44 23 45 46 47 48 49 25 50 51 25 52 1 1 2 2 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 15 9 26 2 1 8 7 14 12 19 2 1 9 7 10 16 27 1 1 10 9 11 13 28 1 1 11 10 21 18 22 2 1 14 2 17 8 33 2 1 23 21 25 50 51 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -5.5643 -4.1439 6.596 -6.5902 -6.0031 -5.4237 -0.8268 -1.6859 0.6043 1.2802 2.7799 -1.0577 0.4098 -3.0288 -1.6969 1.4224 -3.133 3.5328 -1.843 2.8539 3.4294 2.8871 4.9484 4.7466 5.5066 -0.7493 0.5738 1.3068 -1.0916 -1.6294 0.4377 0.8219 -2.9865 -1.4545 -1.5791 0.9643 1.4266 -3.7787 -3.5605 -2.3329 -0.8867 -2.4545 2.855 3.4065 3.0569 3.1392 2.5094 2.3261 3.927 5.3087 5.3299 5.2428 -7.5155 -0.5481 -0.4456 -0.4384 -1.1661 0.8031 -1.5193 0.9915 -0.1518 0.9859 -0.3708 -0.4611 -1.4815 -1.588 0.1791 2.2286 2.1551 1.7131 0.8052 -0.1327 2.1254 -1.714 -0.5885 -1.7208 0.7986 -0.4589 0.8547 1.0957 -0.3966 -1.5743 -2.3282 -1.7178 -2.5077 -0.1079 3.0243 2.6388 3.109 2.1209 2.0306 2.1279 0.7779 -0.2055 -0.979 2.3036 2.9603 -2.6337 -1.7636 -1.5542 0.193 -0.5114 -1.8094 -2.5758 1.7151 -1.3023 -0.504 0.3053 -1.2996 0.6036 -0.8 -1.573 -0.1946 0.3786 0.3517 -0.0232 0.4583 -0.0566 0.3963 -0.3004 0.0117 -0.2105 -0.1939 0.0298 1.9203 0.3091 -0.1984 1.9948 -0.1285 -0.5463 -0.7303 -1.2865 1.4413 -1.1251 -1.15 0.3419 1.4826 -0.0334 -1.3601 -0.7 1.0209 0.0757 -1.3077 0.6326 -1.1137 2.2793 2.4447 2.2547 1.3916 -0.1392 0.2683 -1.2574 2.3469 2.5164 2.3333 0.9011 -0.6977 -0.8477 0.2915 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033E651300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17967254191320257624 11488393 25 17630338432534286607 11963148 33 18412256251107809295 12011746 2 18260832596318969156 12166972 35 18060702809719952928 12236239 1 17703793643247060401 12403259 415 18272642433359371657 12516196 113 18272932722051890280 12788726 201 18335416829518130513 13288520 33 18202002118900409989 13533116 47 17988925617185969216 13668630 136 17561370573702060886 13782708 43 17275101721588117894 13862211 1 18410854335411401594 14347332 77 18341327795116963069 14528608 73 18333729121839254159 14931854 50 18260836960533451294 15048467 5 12035445047346234349 15142383 8 13686306746569007843 15183329 4 18409726236507566861 15196674 1 18409729521672465832 17349148 13 17918278661995300847 18222031 100 18341604915017934680 18681886 176 18341326769042051824 19784866 240 17846503625118259557 200 152 18272369776451341625 20028762 73 18131062753547044543 20645477 70 18408601478961921500 21150785 3 15140965088830707611 21236236 1 18339927017973511649 21267235 1 18411989060948289471 21637258 2 16558741339355285717 221357 26 18411136922478803796 22393880 68 18261383395673046013 23402539 116 18342171172676533133 23522609 53 18126317252734860921 23559900 14 18261954149518734041 2871803 45 18187363229451392016 300161 21 13118002214264150272 3004659 81 18334572455868967261 335352 9 18410575097584943479 34797466 226 17775291586552408612 350125 39 18410857629424724105 4340502 62 15864069866666034000 46194498 28 17821729468256212100 465052 167 18272374191129167422 474 4 17023481832215903172 484989 97 18116162245055474083 5104073 3 18340482279328819001 59755656 215 18408604751289294343 59755656 520 17022900172531021971 7495541 125 16773791541002305763 9709674 26 18335140929113297744 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.99 13.96 2.1 1.17 7.47 0.64 -0.38 -4.51 4.85 -0.31 0.12 -0.04 -0.27 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1031.912 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 1.67 11 0.14 14 0.28 18 -0.28 2 -0.46 20 0.14 23 0.06 24 -0.14 25 0.49 3 -0.57 4 -0.68 5 -0.65 52 0.15 53 0.5 6 -0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 5 7 8 14 15 17 rings 6 11 18 21 23 24 25 rings 6 7 8 9 10 12 13 rings 6 9 10 11 16 18 20 rings 25 7 6 1 0 0 0 1 1 5