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1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 13 18 15 47 2 1 13 1 12 16 48 1 1 17 6 23 24 53 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 2.9033 2.0262 5.7206 4.0192 -6.1942 3.5473 2.1881 -0.4848 1.0261 1.6164 1.5085 1.4024 1.5161 1.8033 2.0913 0.9668 3.9948 -0.0625 3.2668 2.9164 4.0524 4.5062 4.8027 4.8096 -0.9329 3.3338 4.4844 -1.0353 4.115 -2.3332 -2.5667 -3.3972 -3.8641 -4.6948 -4.9282 -6.6062 -6.3346 -7.2921 -6.749 -7.7068 -7.435 -0.0498 2.6084 0.9416 0.7635 2.4259 1.8977 0.978 1.687 1.8798 1.4024 1.3014 3.1086 1.9364 -0.6387 -0.5433 -0.1256 5.7458 5.0435 5.7727 5.0228 4.2595 -0.3127 -0.8542 3.1026 5.1035 -0.7204 -2.1295 -0.7112 4.4438 4.5525 -1.7452 -3.2297 -4.0126 -5.5198 -5.8214 -7.5059 -6.5419 -8.2411 -7.7586 -0.1939 -4.3062 1.9733 5.1133 -0.6425 2.6071 -2.5931 -0.6546 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-0.2908 -1.6068 2.9322 2.8951 -4.2075 -3.4817 -3.8605 4.036 1.5005 0.6351 -1.9253 1.4193 -1.1348 -1.262 2.6377 -1.1142 2.7625 0.8889 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A27B6C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.6294 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17967818245502669892 10674148 151 18270688696852210892 11505856 67 17840579624183024415 12128747 34 18040715814921443085 12422481 6 18189897514202622453 13782708 43 12612755727161266249 14004853 49 18270108136393263240 15420108 30 18191301796198168814 15439362 3 18340494482169228244 19053607 189 17846787278366764857 20642791 268 18340472401157524487 21796203 349 17824236286470090378 2260408 40 17022905661788999701 23559900 14 17845108281192996951 394071 54 18335699382732105243 4112364 45 18410296900575842193 439807 62 8718833081263374849 4408954 64 16957582344253355722 6609424 69 17836358251067011510 9896288 288 17975424825282602282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 799.47 17.42 7.26 2.49 39.21 3.96 -0.12 -19.9 9.28 -9.27 -0.69 -1.59 0.57 -3.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1711.093 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 441.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 50 29 44 51 59 21 25 49 35 23 13 40 71 20 14 42 54 68 33 32 9 56 10 34 43 67 58 41 55 11 69 26 18 31 63 6 62 46 66 19 27 64 72 4 57 28 60 24 3 2 70 22 17 65 45 16 53 61 30 37 7 39 48 15 47 38 5 36 12 8 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.36 10 -0.2 11 -0.2 13 0.28 14 0.63 15 0.3 16 0.27 17 0.3 19 0.08 2 -0.57 20 0.12 21 0.09 22 0.54 23 0.28 25 0.41 26 -0.15 27 -0.15 28 0.27 29 -0.15 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.17 54 0.37 6 -0.66 65 0.15 66 0.15 7 -0.55 70 0.15 71 0.4 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 9 -0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 cation 6 19 20 21 26 27 29 rings 6 30 31 32 33 34 35 rings 6 36 37 38 39 40 41 rings 41 3 3 0 0 0 0 0 1 2