25692075 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 54 55 56 57 58 16 8 8 8 8 8 7 7 6 6 6 6 6 6 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 4 -1 1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 13 13 14 15 15 15 16 17 17 18 19 19 20 21 21 22 22 23 23 23 24 24 25 26 26 26 29 29 29 30 30 31 31 32 32 33 33 34 34 35 12 17 16 23 13 26 27 27 28 12 18 28 30 50 11 12 15 11 14 19 36 14 16 37 27 38 39 20 18 21 22 20 40 41 24 42 25 43 28 44 45 25 46 47 29 48 49 51 52 53 31 32 33 54 34 55 35 56 35 57 58 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 12 15 11 36 10 2 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 54 55 56 57 58 -5.6887 2.9115 1.5703 -3.1767 -0.9458 5.3231 -5.4488 5.7637 -3.3672 -1.2232 -2.6864 -4.7731 0.8818 -0.5074 -2.4998 1.5553 -7.1354 -6.8054 -0.5497 0.8395 -8.4665 -7.8464 3.6375 -9.4776 -9.1737 1.4492 -2.1757 5.0036 2.7219 7.0821 7.7015 7.7622 9.0012 9.0619 9.6814 -3.2124 -1.0335 -3.0448 -1.5887 -1.0942 1.3498 -8.7112 -7.6204 3.1239 3.7586 -10.5147 -9.9734 1.2926 0.5956 5.3375 2.9108 3.584 2.6603 7.1827 7.3492 9.4836 9.5928 10.6933 1.1953 1.3021 2.3711 -0.867 -0.843 1.3767 -1.3715 -0.8795 -0.134 1.0228 0.9209 -0.2464 1.7512 1.6557 -1.2775 1.2138 0.2601 -1.0974 0.4853 0.5809 0.6964 -2.05 0.0762 -0.2668 -1.6227 1.8194 -0.9707 0.2822 2.0964 -1.0644 -2.3079 -0.0031 -2.4903 -0.1853 -1.429 1.7559 2.0846 -2.229 -1.452 -0.0093 0.1647 1.7534 -3.1118 -0.7214 -0.2132 0.0496 -2.3576 0.7354 2.2825 -1.7024 3.1734 1.6495 1.693 -3.1433 0.987 -3.4586 0.6402 -1.5708 0.1727 1.2803 -0.906 -2.4285 -1.9247 0.2785 0.2492 0.7751 0.3559 1.028 0.9433 0.2667 0.0926 0.0118 -0.2044 1.1896 0.1003 0.1541 2.1251 2.2059 0.0027 0.1086 1.3499 -0.0406 0.0116 -2.2158 -1.6642 0.7326 -2.9872 0.2954 0.4198 -0.3017 -0.0528 -0.7743 -0.6498 1.3979 -0.8383 -0.1646 0.376 2.9258 3.0703 -0.0384 0.1486 0.7983 2.3994 -0.116 -0.0232 -2.1703 -2.7221 1.1961 -3.0457 -2.4807 -4.0018 0.8831 -0.434 0.044 -1.2396 -1.0178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018807AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.04 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 9439400233738133730 10076449 9 16370724825093302653 10165383 225 14490191613416640480 10533779 47 13110975206209384388 11456790 92 15410897383672489003 12539745 222 17632581504910687841 12592606 108 18409448089571321947 12758862 56 17846207878060515059 13383665 225 14852155166924645927 13540713 4 14619134546289548408 13726171 33 11242788381027059615 13811026 1 17917996062027458615 14118638 360 15213289790879015184 15198563 99 16733266725822718764 15320294 125 17632291277338669308 15347590 135 13254803416759344242 15773216 30 16950834791970705482 15840311 113 18335982072926461396 15849732 13 18410290328479300525 1818759 1 18130790053187934530 19315958 150 17988352793482348304 20105231 36 18261396676582636755 2026 5 18271525299723879654 21057603 130 18412821401148745190 22224240 67 13039184810175805696 23569917 315 18269552918610719151 23576562 1 16371583629268174595 249057 3 17240486935097720219 3178227 256 14692568823848693416 3383291 50 17060622204735259335 4353968 344 17489297574460707421 4366758 6 13830131693481614413 439807 62 18342176657666463034 444769 64 17418086629549469055 5028188 123 17022904575594809755 54039377 194 18410294709208552043 57527306 92 10953459635054588218 57527452 28 18273217491052420970 5937810 71 13262662705339042823 6081469 158 18408885114581280782 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 684.82 32.42 2.25 1.88 13.89 0.05 0.79 22.71 3.45 1.88 0.71 1.05 -0.86 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1470.566 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 25 11 24 19 7 37 49 12 23 3 18 36 39 26 43 42 15 34 30 10 48 33 51 46 44 50 27 8 45 35 22 41 47 31 28 16 14 21 20 32 38 6 29 17 40 5 13 4 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.08 14 -0.15 15 0.03 16 0.08 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 -0.15 26 0.28 27 0.91 28 0.57 3 -0.36 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 37 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.9 50 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.57 8 -0.55 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 27 anion 5 1 7 12 17 18 rings 6 10 13 14 16 19 20 rings 6 17 18 21 22 24 25 rings 6 30 31 32 33 34 35 rings 35 0 0 0 1 1 0 0 1 2