22775657 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 10 12 8 18 15 26 11 9 11 12 12 23 8 13 14 30 31 32 15 33 34 11 17 35 36 37 38 39 40 41 42 17 19 20 43 21 22 21 44 22 45 46 47 24 25 27 48 28 49 50 51 52 29 53 29 54 55 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 10 1 11 17 43 16 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 2.503 -5.6627 0.6158 -0.6895 1.6323 4.0052 -7.5073 -6.2787 1.6136 0.8011 0.4589 2.8105 -7.1249 -8.2296 1.7271 -1.5721 -0.1114 -4.315 -2.3021 -2.1832 -3.6837 -3.5647 5.0414 5.4864 5.6122 0.6741 6.5136 6.6395 7.0901 -8.192 -6.5793 -5.594 0.6708 2.4407 -8.0101 -6.4146 -6.6664 -9.1289 -8.5393 -7.5865 2.6557 1.7358 0.1987 -1.8216 -1.6092 -4.2335 -4.0511 5.0448 5.2691 0.6533 -0.2012 1.5748 6.8647 7.0888 7.89 -1.1433 -0.9935 3.414 0.845 1.0973 0.836 0.1519 -0.7424 2.4323 -0.8952 0.4373 0.4241 1.5044 0.3511 3.5057 -1.5636 -1.7671 -1.1816 -1.9309 -1.0096 -1.7385 -0.8173 -0.0559 -0.975 -0.0117 4.405 -1.8602 -0.897 -1.8212 -0.3397 -1.7024 -0.234 2.5546 2.5283 2.1372 2.0389 1.3816 0.9617 -0.6108 0.8514 3.3814 4.4931 -2.7296 -2.3716 -0.7213 -2.0634 -0.3824 -1.0111 0.7065 5.4072 4.2882 4.2778 -2.5796 -0.8663 -2.5103 0.2052 0.604 0.6494 -0.4773 -0.7194 -0.7405 -0.4707 -0.6584 -1.2996 0.1945 -0.3658 -0.493 0.1345 -1.8013 -0.2325 0.621 0.6261 0.6092 -0.4971 1.7332 -0.5031 1.7274 -0.4107 -1.3552 0.857 1.6663 -1.0281 1.1838 0.2412 0.2321 -1.0949 -1.3507 -1.8446 -2.011 0.2589 -0.5054 1.1211 -1.668 -2.2233 -2.5333 0.3371 -0.7082 1.0289 -1.3667 2.6097 -1.3815 2.5962 -2.3474 1.5969 1.2273 2.3107 2.2747 -1.7622 2.1721 0.4957 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015B876900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.3541 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 12607137187729763471 10674148 151 15502373431109152904 11089746 13 18410572925117527063 12166972 35 18130511932533001755 12516196 113 18412267272478063346 13782708 43 17678473067291715659 13914758 101 18343585114396445739 14068700 686 10087380909824124355 14117953 113 18341618096990693046 14294032 229 17460315447345608580 14675019 173 17167582691537438533 15183329 4 18113337492514834263 15537594 2 11819266815314519441 15849732 13 17988922271232346431 15927050 60 17546460977213042814 16126227 98 8718528503325217894 18222031 100 18339934783453471054 18335252 114 18410848872381650687 20105231 36 11963392912211843857 20832881 197 18261113002017634770 21033648 29 17677328462980853537 21223535 225 18341326683665283573 21304303 172 18272097041575271136 21521721 280 7997963570619843422 21792934 111 18334847326077500904 22224240 67 10375867476479782702 23559900 14 18115026445528367797 24893992 56 17967534593493998115 249057 3 18413106182591397383 2838139 119 18408884054093715069 3004659 81 17749114400896764790 3103668 31 18042401326927838076 335352 9 18260831509507971575 345986 75 18187914055244822530 34797466 226 12901550131176836930 3633792 109 17988364763366693431 4144715 1 18044102473590381611 4258327 124 11527362958368142218 508180 173 18410009927819784889 57303763 176 18121212083319047325 5758199 1 8358257051215587495 57724786 102 17459754924248772861 58260988 647 13624073242487584368 58902169 19 18130499821500563895 59682541 35 11815886856183413134 6004065 56 18342740753463827975 6086070 43 18335980956619541059 6371380 46 18113053857127441003 6394761 36 17894348861101360351 9689198 14 13767930109080415879 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.09 20.55 3.41 1.44 16.63 5.29 -0.18 -7.37 5.1 -1.73 -0.96 0.48 0.23 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.215 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 5 10 4 6 3 7 8 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.24 10 0.12 11 0.62 12 0.65 15 0.28 16 0.03 17 -0.18 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 53 0.15 54 0.15 55 0.15 6 -0.63 8 0.28 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 7 13 14 hydrophobe 5 1 5 10 11 12 rings 6 16 18 19 20 21 22 rings 6 23 24 25 27 28 29 rings 29 0 0 0 1 1 0 0 1 1