53015573 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 16 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 12 14 14 15 16 16 16 18 18 18 19 19 19 10 16 13 17 6 13 23 8 17 19 7 12 20 18 21 22 10 11 11 13 14 15 24 25 26 27 15 28 29 17 30 31 32 33 34 35 36 37 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 7 12 20 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 -3.361 2.0391 -5.3229 3.0385 -3.0001 4.3839 5.425 -1.7884 0.6524 -1.8234 -0.5284 4.6045 1.9391 0.5998 -0.6341 -4.2895 -4.2606 5.2439 -2.9179 4.4934 6.4316 5.3672 2.8916 -0.4497 5.6114 3.8858 4.4798 1.49 -0.6568 -5.3267 -3.8884 4.2923 6.046 5.2778 -3.9113 -2.3894 -2.4024 -2.1733 1.7816 0.9906 0.0111 0.9047 0.5385 -0.5874 0.1266 0.0016 -1.2788 0.7489 1.4304 0.6753 -1.3846 -2.0242 -0.9407 0.3848 -1.5062 2.3013 1.1562 -0.1534 -1.1925 -0.8394 1.8323 1.8605 2.2571 0.868 -2.0053 -3.1116 -1.2789 -0.8138 -2.0448 -2.2508 -0.9387 2.7381 2.3665 2.8843 -0.0093 0.8251 -0.0268 -0.2899 0.1237 -0.2703 -0.2237 0.0938 0.1876 0.0337 0.1771 -1.4876 0.2661 0.1279 0.0567 -0.914 -0.1994 0.9777 0.5517 0.6296 -0.1899 -1.1372 -0.824 0.218 -1.4803 -1.5043 -2.4199 0.1683 0.0265 -1.0014 -1.9251 0.9343 1.0044 1.9132 0.6885 1.5081 -0.2178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0328F41500000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.7366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.464 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411694387927955466 11315181 36 17846785122234341304 12107183 9 17831013529782055514 12236239 1 18040154019612143173 12390115 104 17915477012522707961 12403259 226 18200023087969716689 13073987 5 18409448128748202194 13167823 11 18334294275580721498 13862211 1 18412538795477576338 15099037 51 18413388739393003078 15183329 4 18408040697887824646 15196674 1 18411698832849361058 17804303 29 18342176712593462136 17834072 33 18261111893889750422 17870717 6 18059592298575040572 1813 80 12679189344264618736 18186145 218 18339911701824598477 200 152 17060621122402980599 21267235 1 18340208591876868855 21637258 2 15338827738362036007 23175994 123 16773802514643805873 23366157 5 18044098951485317066 23402539 116 18343858922740261253 23557571 272 18200040663234413207 23559900 14 18272364321800898760 25147074 1 18267573625216508779 300161 21 18335701676555572092 3004659 81 18408043997024029582 32948 21 18410574002679590524 335352 9 18412823577921866645 351380 180 18273210915256718852 4214541 1 18410856559856171356 4990 188 18060704991620997468 5104073 3 18341050808571046562 559249 180 18410288073927724114 573450 72 18410006624720440682 59755656 215 18341612560260272711 59755656 520 17749385971552511251 6138700 20 18268713818917326998 633830 44 17313101986242629058 67856867 119 18263360447262405156 9709674 26 18053658354637163003 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 373.16 11.89 2.2 0.89 7.96 0.14 0.13 -0.26 1.56 -1.02 -0.24 0.63 -0.13 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 763.657 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.8 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 3 40 43 1 28 48 34 10 27 31 23 36 24 45 14 18 20 30 50 13 35 4 51 2 41 19 5 49 25 47 16 11 12 52 8 38 15 7 22 32 44 9 37 46 6 21 39 33 42 26 29 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.33 10 0.1 11 -0.15 13 0.54 14 -0.15 15 -0.15 16 0.29 17 0.57 19 0.3 2 -0.57 23 0.37 24 0.15 28 0.15 29 0.15 3 -0.57 4 -0.73 5 -0.48 6 0.3 8 0.12 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 6 1 5 8 10 16 17 rings 6 8 9 10 11 14 15 rings 19 1 0 1 0 0 0 0 1 4