1114519 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 16 16 8 8 8 8 7 7 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 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 19 19 19 20 21 22 22 23 23 24 14 16 18 17 19 17 21 24 20 16 18 33 18 20 34 10 11 25 26 12 27 28 13 29 30 14 15 14 31 32 16 17 35 36 37 21 22 23 38 24 39 40 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 1.9587 -0.7336 0.5026 2.328 -5.1033 -2.4182 -0.1804 -2.445 5.938 4.6763 5.9576 3.4434 4.7587 3.4997 2.0947 1.1879 1.6861 -1.0813 0.0381 -3.0588 -4.5283 -5.4053 -6.6765 -6.4389 5.981 6.8277 4.5951 4.7756 6.8888 5.9422 4.9291 4.6766 -0.592 -3.0805 -0.9033 0.7657 -0.1441 -5.1928 -7.6448 -7.0775 1.9758 2.8012 -2.111 -2.9162 1.0467 -0.9525 0.4666 1.0685 -0.132 -0.9686 1.146 -0.1195 2.0565 1.2532 -0.5774 0.4576 -1.9519 1.3976 -3.4529 -0.0451 -0.0191 -0.9083 -0.3519 0.8369 0.1443 -0.7362 -1.7411 -1.4769 1.6973 0.8681 2.5658 2.8265 -0.4414 1.7525 -3.4122 -4.0264 -3.9263 -1.8411 -0.7656 1.6075 0.2754 -1.355 -0.825 0.3046 -0.2878 0.7984 0.0519 -0.3484 -0.1907 0.0729 0.6609 0.1032 0.3509 0.2532 0.0136 0.0927 -0.1371 -0.4995 -1.0112 0.2671 0.2802 0.7789 0.5003 -0.1494 -1.2522 0.0196 -0.7 1.04 0.4884 1.7227 -0.6057 1.1264 0.2502 -0.7534 -1.5654 -1.5928 -0.0421 1.2812 0.7426 -0.556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0011019700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.7882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334849572398462904 10165383 225 18343020030034331864 10411042 1 17908707224989105246 10835480 77 18336257939240145693 10906281 52 18041582285470286477 11421498 54 16845300384217278731 11488393 25 17772199613262284270 11719270 70 18412821369923866290 11963148 33 18187078477215071538 12236239 1 17275105028844557193 12516196 113 18410012152407017705 12596602 18 17418094351789871643 12838862 33 18340749507925290768 13140716 1 18194115446490285128 13383665 225 17897465911909942860 13402501 40 18334576845457295745 13836976 161 18410860970982646524 14790565 3 18339643472368870796 14840074 17 18413385453985563389 16728300 4 17607780852495396154 19591789 44 18411697643919016606 21033650 10 15865482623523644541 21197605 99 18267309909824585155 21267235 1 18411984625228247996 21344244 181 17631748097072946902 21521721 280 18271809064107537512 21623969 137 18411141337847374971 22079108 93 18060412547635630816 22224240 67 18272082837716983312 22956985 138 17607231066548509562 23557571 272 17530965726734643053 23559900 14 18337949091044683273 239999 70 18272377442804571366 25222932 49 17676772080096284443 3004659 81 17385726910768668156 3178227 256 18411707611804842520 335352 9 18342460353299294070 33824 294 18411138017505436762 350125 39 18411136935632873876 4073 2 18186808019308678451 42630746 31 18272373062053785310 4340502 62 18273497887875841100 465052 167 18187085057320129034 474229 33 18411699893848759882 5104073 3 18265046938267732953 5283173 99 17749661871345258333 5486654 2 18342742952908855796 58260988 647 16485591844719991974 59755656 215 18408606933491194766 9999458 23 18334576863190916582 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.17 15.14 2.95 0.88 13.41 1.55 -0.14 -2.52 3.42 -1.61 -1.01 0.19 -0.07 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 981.205 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 38 28 40 41 3 39 31 13 12 25 29 36 16 42 15 14 17 32 9 11 8 4 19 37 30 5 34 6 18 33 21 26 20 23 22 35 7 24 10 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.28 2 -0.38 20 0.71 21 0.05 22 -0.15 23 -0.15 24 -0.01 3 -0.43 33 0.37 34 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 5 5 21 22 23 24 rings 6 9 10 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 11