53301242 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 11 11 13 13 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 23 24 24 24 25 25 25 26 26 26 12 24 12 14 20 26 7 14 18 7 8 11 12 9 27 10 28 29 10 15 16 13 17 14 19 21 30 20 31 22 32 33 34 35 23 36 21 37 23 38 39 25 40 41 42 43 44 45 46 47 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 7 11 8 12 2 1 7 5 6 9 27 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 41 42 43 44 45 46 47 2.7216 1.5817 1.8526 -5.3888 0.8547 0.5013 0.0729 -0.7709 -1.395 -1.8724 0.9216 1.6421 1.2619 1.3355 -2.255 -3.2061 1.0123 1.076 1.6227 -4.0724 -3.5998 1.3733 1.6681 3.8838 4.9861 -5.8079 0.1547 -0.8395 -0.8738 -1.909 -3.5048 0.8085 1.6428 1.6424 0.1148 1.8846 -4.2846 1.4274 1.9507 3.6435 4.2091 4.6672 5.2244 5.8919 -5.6812 -5.3143 -6.8804 -1.1522 -1.5853 0.6923 0.088 -0.9044 -0.4114 -1.2083 -0.4733 -0.8684 -0.4657 1.0113 -1.1195 1.3759 0.3703 -0.9567 -0.1479 1.9936 -1.9945 2.7006 -0.2244 -0.6247 3.3079 3.6635 -1.8009 -1.7537 0.488 -2.2875 -1.4103 0.361 -1.2756 0.1465 1.7453 -2.7817 -1.6618 -2.3946 3.001 -0.6855 4.0497 4.6848 -2.8431 -1.2853 -2.2485 -0.7174 -2.2427 -0.3195 1.4135 0.7016 0.6997 2.6618 -2.9616 0.0027 -1.6101 0.8495 -0.4193 1.7538 -0.5153 0.7373 0.5076 1.5319 -0.8045 -1.8933 -1.5986 0.9351 1.5124 -2.5543 -1.1023 -0.1554 -1.4137 1.2128 -0.0969 1.2254 0.1889 1.3061 -0.2241 2.3197 2.4516 -2.575 1.934 2.5509 -2.0481 -3.4278 -2.885 -2.1137 -2.256 2.0041 -0.3339 1.4632 2.1358 -0.7345 -0.0726 0.5579 2.0352 1.6217 1.2495 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4FFA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.3585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17028858516251700345 10863032 1 18052806237383576646 11578080 2 17533808110294828153 11582403 64 17697874031631231768 11640471 11 17836622481823816125 12788726 201 18046052775632486090 13132413 78 18116708517624166536 13134695 92 18335975415636871052 133893 2 17466460850372794026 13590594 115 18336825282386097617 13965767 371 18271516598373072789 14955137 171 18336271154031621730 15163728 17 17683256019886546564 15238133 3 18191601765472854833 16945 1 18043785736715301386 17980427 23 17345452907923449785 17980427 26 18052523667771123788 1813 80 18341896230102661766 20600515 1 18188217476998396014 21033648 29 17241306054798118141 21304253 335 17275383183858917139 21330990 113 17417244317601211542 23175994 123 18187082802119712515 23352939 185 17240773818018634974 23419403 2 18044347531692188252 23559900 14 16443063898793493267 3052486 1 18054802688723306553 312423 11 18269545208563362055 5895379 119 17702961218619636593 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.61 7.59 2.98 2.44 9.81 3.22 0.61 -2.08 -2.17 -3.55 0.33 -1.2 -0.73 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.255 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.8 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2011.04.04 1 8 3 5 4 7 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.43 10 -0.14 11 -0.14 12 0.66 13 0.09 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 0.3 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.28 26 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.66 6 0.2 7 0.44 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 6 7 8 9 10 rings 6 11 13 17 19 22 23 rings 6 5 6 7 11 13 14 rings 6 9 10 15 16 20 21 rings 26 2 2 0 0 0 0 0 1 1