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2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 10 8 11 12 48 1 1 13 9 11 18 51 1 1 14 8 16 19 52 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 3.4793 -3.7065 -0.5903 3.6262 3.263 -4.1323 -3.9908 2.2605 -2.0088 0.8618 0.3169 -0.0893 -1.1237 2.4141 -1.4937 1.6888 0.2921 -1.6012 2.0982 4.8929 -4.3109 -1.9354 -1.7056 3.0709 0.8362 -0.5878 -2.374 -2.144 5.8536 5.0503 -2.4783 -4.8747 -4.2247 2.7814 0.5466 1.5192 -1.5666 6.9715 6.1681 -2.9459 7.1288 -5.3523 -4.7023 -5.2661 -4.4618 8.3239 -5.7775 0.8883 0.3542 0.9739 -1.1058 3.4639 -2.1349 -1.4949 2.2423 1.6659 -1.8605 -1.4642 4.0642 0.0465 -0.883 0.4125 -2.6333 -2.2255 5.755 4.3081 -4.9521 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2.3012 -0.8 -1.3997 0.8978 -0.6512 -0.7793 -0.0351 -0.8575 1.1657 3.3398 3.4112 3.9305 -0.3909 0.0605 -0.0676 0.4261 0.3524 -0.0975 1.9257 1.2942 0.5969 1.1142 2.1068 -2.4064 0.2256 -1.2442 -2.4673 0.6399 -1.0504 -2.4949 -0.2964 1.3536 -2.8971 1.2095 1.8001 1.9487 -1.7788 -0.8889 -2.1366 1.9636 -0.8625 -1.096 -1.9391 1.6716 3.7472 3.872 4.7953 -0.2914 0.5847 -1.1269 0.3848 0.1568 -0.2858 1.3766 -0.6006 3.0092 0.9355 1.3365 -0.3477 2.1878 0.8214 0.9218 2.3271 3.0526 1.5748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FAD1200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.3539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.971 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11136131 41 17832712271089437393 12128747 34 16558464206274493880 12166972 35 12031487879238958433 12608794 3 18128561313080438416 13165054 342 18126831725813476784 13636023 51 17702083963212317968 14004853 49 18124585388671145713 14395042 70 17695075397114014785 19311894 1 18336264642876453361 19319366 153 17676209039615915432 21814621 53 18201995573818462514 42626532 9 17987509493321860578 563151 248 18113623357164178626 57527295 17 18044109071245502716 6009941 240 18059853953079650130 6523845 18 18059859446453448835 70251023 43 17759524769428704259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 935.63 14.6 7.82 2.93 20.5 9.13 -2.22 -3.04 -1.61 -17.13 -0.24 1.15 0.2 -2.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1994.277 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 519.3 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 38 7 36 37 14 33 34 16 28 39 24 30 41 40 2 20 35 23 12 26 3 27 13 29 31 25 17 18 5 22 32 8 4 21 19 6 11 9 10 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 1.45 10 0.49 12 -0.28 13 0.5 14 0.5 15 0.49 16 0.14 17 -0.06 18 -0.14 19 -0.14 2 1.45 20 -0.01 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 38 -0.15 39 -0.15 4 -0.65 40 0.14 41 -0.14 42 -0.15 43 -0.15 44 -0.14 46 0.14 47 0.14 5 -0.65 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 75 0.15 76 0.15 79 0.15 8 -0.85 80 0.15 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 45 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 18 22 23 27 28 31 rings 6 19 24 25 34 35 36 rings 6 20 29 30 38 39 41 rings 6 21 32 33 42 43 44 rings 6 8 10 12 14 16 17 rings 6 9 10 11 12 13 15 rings 47 3 3 0 0 0 0 0 1 1