50885766 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 7 7 7 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 2 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 15 17 5 6 12 16 17 23 8 9 13 24 25 10 11 14 10 26 11 27 28 29 30 31 32 33 34 35 18 36 16 19 20 18 23 21 37 22 38 22 39 40 1 1 1 1 1 1 2 3 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 14 7 36 18 17 23 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 -2.9827 4.2671 -1.5827 -3.3247 3.1534 5.2969 0.9505 3.0416 2.1639 1.9402 1.0624 4.3926 4.8572 -0.2104 -2.9867 -2.1781 -1.9349 -1.5217 -3.657 -2.0371 -3.5006 -2.7016 -2.5074 5.5938 6.2189 3.775 2.2068 1.8654 0.3104 4.4626 3.55 5.2981 4.649 3.9554 5.6515 0.0257 -4.2824 -1.4152 -4.0108 -2.5917 -0.4001 0.7583 0.0383 -4.1279 -0.0958 0.7943 -1.7848 -0.9183 -0.1177 -1.7629 -0.9623 1.6169 1.6724 -2.6748 1.2022 1.243 -0.8881 -2.2392 2.341 2.4683 3.5408 3.6058 -3.3096 -0.2051 1.2203 -0.9516 0.4998 -2.3987 -0.9738 1.0288 2.3137 2.2324 2.692 1.3044 1.7288 -3.7352 2.2977 2.5303 4.4341 4.5478 -1.1771 -0.5119 0.9443 0.3321 -0.3724 0.5075 -0.0962 0.7486 -1.3553 0.8866 -1.2172 -1.6729 1.6632 0.0494 -0.5401 0.5997 0.0837 0.1164 -1.0149 1.2869 -0.3164 0.8198 0.236 0.8449 0.0914 1.5463 -2.2469 1.7656 -2.0023 -2.5945 -1.7438 -1.6226 1.3203 2.1601 2.4146 0.1149 -1.9013 2.1754 -0.6671 1.3501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0308748600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 73.779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.517 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18201997690420193952 10670039 82 18193855940662099932 10928967 22 9799391344152420396 10937287 8 18194684765680103505 11370993 70 18266455412668188068 11640471 11 18262801756977193910 12107183 9 18117264866904074458 12173636 292 18411136909599092359 12633257 1 16805324371057504540 12788726 201 18188768486732050227 13134695 92 16534550640514563727 13583140 156 17917425471712625238 13965767 371 17897725353761796780 14081887 123 18339640160985703434 14142880 1 18186518796110472535 14739800 52 18197471061826704872 14767858 380 18268408202103064869 15961568 22 17548980409297898680 17980427 23 17694470699366552730 19319366 153 18049700960020240831 20510252 161 18337678636299997491 20567600 299 16967444894808492325 20715895 44 17614270079427445949 21049683 271 17395020189827813255 21304303 282 18192967414675274871 21864079 5 18266182738057945636 22749437 52 18338516313904721988 22907989 373 18339081591941141863 22956985 138 16314994222650931602 235170 7 16558749022888702820 23557571 272 18268162022334428222 23558518 356 18260832587719368778 23559900 14 17985260781922567150 283562 15 18261957478155876955 3117164 225 18264753382444843474 341906 21 18338794619897064696 469060 322 18120955033431225867 474 4 17904764375953296369 5048184 11 18337958870073065372 508706 21 18271235114658741232 633830 44 17697884674734076141 6677587 24 15873295719028273535 7808743 9 18409741663861568284 84936 182 17982444893561294313 9849439 229 18266737978762141105 9981440 41 18410566267111623275 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 462.24 9.45 4.68 1.38 10.42 1.11 0.15 -6.99 0.04 -6.44 -1 0.86 -0.66 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 986.908 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 258.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 14 12 9 11 8 6 4 16 7 13 15 5 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 -0.15 11 -0.15 12 0.37 14 -0.18 15 0.04 16 0.23 17 0.33 18 0.11 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 0.49 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 5 0.1 6 0.37 7 0.03 8 -0.15 9 -0.15 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 6 1 2 cation 1 3 acceptor 1 4 acceptor 5 1 3 15 16 17 rings 6 15 16 19 20 21 22 rings 6 5 7 8 9 10 11 rings 23 0 0 0 1 1 0 0 1 1