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0.0233 0.826 -0.7241 0.2407 0.6854 -1.793 -0.2017 0.6855 -0.0789 -1.0175 0.3353 -1.6448 1.0346 -0.9639 0.3956 1.0854 -1.6703 -0.6369 -1.7052 -0.813 0.8081 0.1647 1.0715 -2.0546 -2.7224 1.0262 -0.5878 1.8738 0.8217 -0.1101 -1.6483 0.8426 0.9272 1.7283 -2.7638 -1.9974 -0.7408 -0.8246 0.9346 -0.2968 1.4363 -1.1631 0.2045 0.1503 1.4281 -2.6991 -1.5235 0.8981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7122800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.4605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.072 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 11598901449630939473 10721379 63 17605292854649010612 11456790 92 18335719239051613569 11646440 116 18412271631637552539 11719270 70 18334577936764857823 11796584 16 17458918131417717515 12166972 35 18040442100465145365 12236239 1 17530687593157819534 12342043 65 17630623219230858798 125118 31 14979688663081304371 12516196 113 18412548708557429735 12633257 1 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18131634453118376457 22122407 14 14692289603087021059 221357 26 13551468172309062038 2215653 11 13551192177678582098 23516275 137 14563376108738261865 23522609 53 16879657911057021037 23557571 272 18339930298832303220 23559900 14 18410300216063611804 23845131 108 17335634007316874057 24893992 56 18186804695895255233 3004659 81 17894639161877025454 3383291 50 18335143133323948027 3411729 13 18121218942060682532 3472631 163 10591748897235292506 397830 11 17346032398160366559 4098825 35 14707478162935572247 4340502 62 16200437957067141943 465052 167 17603590724886840998 5104073 3 18194135229710959835 57527293 21 17489015050662352164 59520757 100 18120092776214228601 59682541 52 14562521886364760195 59755656 215 18335143050885872223 86090 222 18057345932265406726 960060 61 15068625976803196558 9658208 31 17409391484885614316 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.58 18.04 2.87 1.62 16.24 3.4 -0.39 -13.85 -4.1 0.97 -0.64 -3.02 0.17 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1127.734 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 39 23 135 81 44 116 80 71 97 90 84 101 125 45 109 74 6 64 110 40 104 56 26 86 36 78 7 76 128 98 113 95 55 72 105 57 112 99 129 79 47 5 131 52 130 87 31 58 89 82 49 96 102 67 50 35 41 38 53 107 24 16 62 33 132 73 37 59 92 68 93 61 66 117 88 123 69 85 13 134 25 34 108 103 63 126 120 48 133 136 20 8 91 30 43 118 42 29 21 65 77 4 94 19 106 70 115 28 127 27 11 119 60 51 100 32 46 2 22 114 18 12 111 9 75 83 15 124 3 121 54 17 14 10 137 122 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 12 0.27 13 0.27 14 0.27 15 0.27 16 0.27 18 0.27 19 0.41 2 0.24 20 0.28 23 -0.14 24 0.29 25 -0.15 26 0.29 27 -0.15 28 -0.15 3 -0.81 4 -0.81 5 -0.81 58 0.4 59 0.15 6 -0.41 60 0.15 61 0.15 7 -0.41 8 0.27 9 0.27 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 12 1 1 acceptor 1 1 donor 1 3 cation 1 4 cation 1 5 cation 1 6 acceptor 1 7 acceptor 3 18 21 22 hydrophobe 5 2 6 7 24 26 rings 6 23 24 25 26 27 28 rings 6 3 5 9 12 13 16 rings 6 4 8 10 11 14 15 rings 28 1 0 1 0 0 0 0 1 1