59950499 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 7 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 29 29 30 30 31 31 32 32 33 11 12 13 14 27 53 27 28 28 9 12 15 10 14 16 11 17 13 18 19 21 20 23 27 34 35 28 36 37 22 38 24 39 25 40 26 41 29 42 25 43 30 44 26 45 46 47 31 48 32 49 33 50 33 51 52 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 14 2 8 23 30 44 1 1 21 12 42 29 48 31 2 1 30 23 49 32 51 33 2 1 31 29 50 33 52 32 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 -5.1959 4.929 -6.6603 -7.1531 5.6256 7.8034 -6.0213 6.1981 -7.1275 7.2098 -6.8598 -4.9237 6.7198 4.9237 -6.0613 6.5491 -8.4119 8.5858 -7.8629 7.5669 -3.6076 -9.4154 3.7358 9.4477 -9.144 8.9423 -6.6714 6.6724 -2.426 2.4751 -1.1588 1.2915 0.025 -6.6557 -5.0672 5.7598 7.4555 -8.6553 9.021 -7.6597 7.1797 -3.6152 -10.4196 3.6928 10.5229 -9.9404 9.6282 -2.3797 2.4413 -1.1938 1.2552 0.0591 -7.0732 1.9296 1.8214 -3.8779 -2.1164 -2.5734 -3.084 -0.302 -0.4786 0.5149 0.4807 1.8155 0.2816 1.7741 0.075 -1.6994 -1.852 0.142 0.2808 2.7949 2.8501 -0.3603 1.1157 -0.5381 1.3593 2.4204 2.6338 -2.5579 -2.5701 0.2649 0.1434 -0.4158 -0.4763 0.2039 -1.8088 -2.0849 -2.3409 -1.9407 -0.8653 -0.6898 3.8124 3.8392 -1.4216 0.8513 -1.5984 1.2067 3.1604 3.4584 1.3225 1.2018 -1.4778 -1.5384 1.2661 -4.4238 -0.4928 0.0931 -0.0863 -1.4343 1.3085 0.8316 0.3005 -0.4262 0.3644 -0.2286 -0.0443 -0.1288 0.0612 -0.2901 0.6775 -0.7322 0.7854 -0.2896 -0.049 0.2873 -0.291 0.7822 -0.4114 -0.0635 0.3716 0.2228 -0.3988 0.6012 -0.1671 -0.2472 -0.3296 -0.37 -0.2069 1.5919 0.9196 -1.3158 -1.3402 1.1071 -0.5014 -0.3672 0.5093 -0.527 1.1032 -0.6447 -0.1087 0.3775 0.3959 0.0791 -0.0143 -0.5625 -0.6027 0.0255 -0.7891 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0392C5A300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.3388 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.069 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10580692 12 18410857668474685401 10625338 131 18269833116937287593 11103572 155 18411416206991285807 11135926 11 16443061708355080043 11181472 205 18059301941859461376 11315181 36 17846785109803120105 11966995 178 18412831283868753052 12082328 90 18412542137452665567 12089408 11 18343301449228753799 15183329 4 15626224615083649689 15510794 2 18060425706956522775 15554971 5 18343300370606445639 1577012 14 18130500903341789702 16989713 51 17130977832910879863 19315958 150 18202008694253020463 19841028 212 18336264553616070514 21130935 74 18408040710688772130 21362267 313 18199752431672447523 22164985 6 18407759218531517205 24771293 8 18187645837977735436 335507 130 18337397149144597887 395649 100 18410290359551887495 4073 2 18408609167206972307 44280117 145 18269275824193883487 45270241 37 18413113858203773270 4625314 4 18341896272872674991 5758199 1 17821729429421735643 6691757 9 16298384708307136883 67123 10 18413672426367632933 68570916 9 18337673126167446599 99344 41 18410857667868478927 9953998 17 18333734624647304925 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 653.38 41.9 3.53 0.85 0.55 1.59 0.02 -11.72 4.62 -0.03 0.38 0.23 0.29 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1388.22 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 22 15 10 12 26 5 21 14 3 25 28 16 20 6 17 9 13 27 4 24 2 23 7 31 29 19 18 32 11 8 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.08 10 0.1 11 0.04 12 0.33 13 0.1 14 0.2 15 0.57 16 0.26 17 -0.15 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.66 28 0.91 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.5 6 -0.9 7 -0.18 8 -0.57 9 0.33 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 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 3 3 4 27 anion 3 5 6 28 anion 5 1 7 9 11 12 rings 5 2 8 10 13 14 rings 6 10 13 18 20 24 26 rings 6 9 11 17 19 22 25 rings 33 0 0 0 4 4 0 0 1 1