59374314 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 8 8 8 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 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 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 29 30 8 15 13 16 20 11 12 13 16 19 23 26 50 26 29 9 11 31 10 32 33 12 34 35 36 37 38 39 14 16 17 40 41 42 18 43 19 44 45 21 22 24 46 25 47 24 25 48 49 27 28 51 30 52 30 53 54 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 8 1 9 11 31 3 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 -3.5347 -4.2324 -1.0383 -4.2403 -0.7214 4.5282 5.2734 -4.6055 -4.1038 -3.1621 -5.1763 -3.8088 -3.8727 -2.9681 -3.2999 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1.6743 1.3838 -2.6965 1.0519 -2.8432 0.9207 -1.8924 -1.8762 -0.408 2.9527 2.0535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0389FAEA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.3403 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18410571790508040109 10291535 26 18272376386363922763 10554248 39 15195298530134141828 10763959 59 17704076231369523544 11049842 53 17970375670583286238 11135609 201 18199198291652116257 11434127 23 18130791109808197373 12422481 6 17241607221846660722 12655364 131 16951107504918401515 13911987 19 16272210790414885262 14068700 675 17973163113233095871 14856354 85 18261677077247505398 14950920 106 16371592382448791481 15021287 119 16515686662934639118 15326921 28 18043512933384076516 15463212 79 18335141930468373275 15513586 35 18053108616051409380 15950262 2 16915108305010112513 18470217 77 18127118904006077043 19304671 126 17699288755267528629 21033648 29 18264500485705902501 21133410 221 17985522654394662104 22956985 138 17115505698010015715 23522609 53 17313967298147569404 2838139 119 17417812773533777768 3418910 222 17900555776250286292 4073 2 18411426129003399534 4144715 1 18338247076086201842 469060 322 18190488046567718977 4938544 92 18335701671796257800 5104073 3 18412831261787619034 5283173 99 18343305859922913568 6086070 43 16917054561150300010 6697151 62 17199966453635567342 7226269 152 18343023276496604424 9849439 229 18120372047919663065 9981440 41 18343589533818151139 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.85 17.36 4.22 1.78 36.44 0.31 0.06 11.64 4.23 -9.02 0.72 0.44 0.25 1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1251.536 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 49 110 122 4 26 50 77 104 62 90 124 24 68 108 130 106 117 92 133 132 102 70 65 94 113 109 10 57 3 125 80 60 53 29 59 127 66 83 64 107 136 28 105 88 82 33 15 45 71 75 96 9 138 18 120 100 55 69 123 129 19 42 22 35 87 61 17 91 140 114 93 2 6 58 48 126 95 44 86 12 40 47 41 52 84 30 135 25 23 38 79 112 54 43 37 137 139 67 21 103 7 98 111 56 72 97 76 5 20 131 81 115 141 31 134 89 8 39 101 63 36 14 99 118 16 32 27 73 142 34 51 85 46 119 13 121 116 74 78 11 128 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.56 11 0.3 12 0.3 13 0.54 14 0.09 15 0.28 16 0.39 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 0.41 27 -0.15 28 -0.15 29 0.16 3 -0.17 30 -0.15 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.6 7 -0.62 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 20 21 22 23 24 25 rings 6 4 8 9 10 11 12 rings 6 5 14 16 17 18 19 rings 6 7 26 27 28 29 30 rings 30 1 0 1 0 0 0 0 1 2