49789823 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 59 60 61 8 8 7 7 7 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 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 23 24 24 25 25 26 26 26 27 27 27 28 28 29 30 30 31 31 32 32 33 33 34 22 29 8 9 11 9 14 19 22 46 20 26 27 12 29 48 10 14 12 16 18 13 35 15 15 24 36 37 17 38 21 22 23 39 20 40 41 42 43 23 44 45 25 47 28 49 50 51 52 53 54 55 30 31 56 32 57 33 58 34 59 34 60 61 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 24 13 47 25 49 28 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 59 60 61 3.3947 -7.2 -2.5585 -4.4493 2.608 5.9638 -5.5507 -2.3535 -3.8515 -1.134 -1.6906 -4.2873 -2.0886 -3.5272 -3.4516 0.0641 1.2419 -1.1545 3.7757 4.7833 1.2215 2.4914 0.0233 -1.1853 0.1392 5.708 7.1126 1.0982 -6.084 0.6607 2.444 1.569 3.3524 2.9148 -0.7273 -3.7607 -3.6906 0.05 -2.0783 4.2245 3.41 4.3271 5.062 2.1291 0.0078 1.8745 -1.6544 -6.1315 0.6165 5.4365 6.5996 4.912 8.0053 6.9338 7.3507 -5.4218 -0.3722 2.8035 1.2299 4.4003 3.6222 3.8967 -2.2652 0.9165 1.9296 1.8738 0.4525 -0.7607 2.2624 0.7625 2.8602 -0.144 -0.5714 -1.4124 2.8604 -1.6027 2.6667 3.2431 3.6301 1.5443 0.7494 4.0132 3.0436 4.2065 -2.5102 -2.3516 -0.6748 0.1639 -3.4368 -1.9999 -4.6244 -3.2762 -5.6513 -4.3031 -5.4907 0.1217 3.9157 -2.6456 2.0989 3.7892 2.4725 0.9763 -0.1586 1.3685 4.4672 4.8046 1.1734 -3.4845 0.0583 -1.3884 -1.5866 -0.892 -0.4494 -0.0363 -0.7002 1.0285 -2.8486 -4.7865 -2.3586 -6.5744 -4.178 -6.2898 0.1022 1.8173 -0.1116 0.5162 0.9182 1.6872 1.1065 -0.2797 0.3761 -0.7705 -0.3591 0.6283 -0.1251 0.1122 0.3909 -0.083 -0.5584 -1.9335 1.7036 0.8862 -1.7214 0.1584 -2.4089 -0.3829 -0.4718 2.5859 0.8264 -0.7425 1.3881 -1.3291 -0.413 -1.5862 -0.6702 -1.2566 -0.7726 0.1268 0.552 0.8442 -2.4847 2.0758 2.5643 0.4698 0.0223 -2.1106 -3.3154 0.8886 -0.4785 1.2642 -0.315 2.0411 3.1857 3.3021 1.4294 0.1761 0.1966 1.2025 -1.6225 0.0463 -2.0474 -0.4135 -1.4577 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BB7F0000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.0675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.86 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10939801 23 18268714905770802568 10940486 97 18051134684253822004 11445158 3 17986676969751263613 11763389 116 18191038983466503358 12788726 201 16752393593233034879 13561361 72 18268438021918400066 14415360 78 17186441789734288604 14647877 51 17903363946227214882 14747282 125 18114175385138021902 15064986 96 18268992167110471409 15444296 8 16630540547569856246 15721738 15 15959239951546468598 21133410 221 17472176176407691954 21344244 246 18192172562584903037 22223350 30 18049706714432378373 22956985 138 18340750599464312031 229767 44 18337403625833844088 4017518 198 18336270029235155924 437795 96 18050020075457258614 4461854 278 18265043648713447002 5265222 85 18336547119541101040 9961470 85 17830737917004064160 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 663.06 12.76 8.83 1.87 0.68 6.03 -0.1 4.45 -11.25 5.95 6.27 1.15 -0.39 4.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1437.141 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 13 39 28 73 41 4 40 64 6 21 32 56 19 71 38 14 60 23 63 9 47 68 66 29 36 5 44 70 12 59 26 50 3 51 55 43 65 8 25 24 57 37 52 31 45 61 67 35 58 17 15 27 46 33 18 20 16 42 22 53 62 48 72 7 11 30 54 69 10 34 49 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 50 1 -0.57 10 0.05 11 -0.18 12 0.15 14 0.08 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 0.3 2 -0.57 20 0.27 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.18 26 0.27 27 0.27 28 0.03 29 0.57 3 0.33 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 44 0.15 45 0.15 46 0.37 47 0.15 48 0.37 49 0.15 5 -0.73 56 0.06 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 -0.54 8 -0.2 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 5 donor 1 6 cation 1 7 donor 3 3 4 9 cation 5 3 4 8 9 14 rings 6 10 16 17 18 21 23 rings 6 28 30 31 32 33 34 rings 6 3 9 11 12 13 15 rings 34 0 0 0 1 1 0 0 1 4