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1.0789 0.0726 2.2943 0.6939 1.6363 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D1660000000A Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 112.7459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18342447103135346458 10190206 1 18196118624123457860 10439779 11 18055613252484464776 10811444 77 18338502068073299013 10842077 115 17268047461559806897 1100329 8 18196935702796037176 11456790 92 17972040241573063705 12422481 6 18118659197808367456 12769317 202 18413102866565025165 12925494 130 18338234981321159409 13402501 40 18335415725959468021 13583140 156 18335710497954772363 13878862 14 18263341660489494565 13944108 23 18338806619487570732 14117953 113 18200313208425184174 14251764 38 18338519617151245513 14790565 3 17902798801450917484 150020 26 18335140938088782789 15082195 135 18198600255963076151 151778 21 18266741461800769760 15198563 99 17837514964008194070 15238133 3 18335699468921412758 15264996 151 18189899725531057505 15320295 198 18261674767061808005 15322535 138 17550372381927744449 15348495 7 18114468885922518027 15475509 84 18191019002766452258 15483637 11 17762617291974542085 17868525 174 18262227820840463842 19301679 30 17615398170121687450 21033650 10 14835859356492205363 21315764 268 18188206503709889191 21475661 188 18407755928618632059 21585483 110 18411136974192744653 21860390 5 18202004295937256742 22122407 14 18341342098133681561 3298306 158 18340487880282611685 373842 8 18339356349383597888 4015057 19 18338502068273317189 5081480 168 17271484285287713935 5104073 3 18187094931914614779 5252454 2 18192428795558383628 5265222 85 17830751102770051260 58902169 19 17987498335687798591 60111433 81 17345168160187689217 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 584.83 13.54 5.76 1.29 21.23 3.42 0.01 5.75 -0.05 -6.29 -0.71 0.84 0 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1284.585 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 315.5 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 10 57 143 60 14 78 35 111 154 13 28 125 38 124 50 89 68 70 115 36 20 106 85 25 103 33 150 107 46 101 95 145 41 135 48 140 146 130 104 61 142 112 55 156 149 123 138 87 71 82 155 102 139 65 148 6 114 23 141 96 27 31 54 118 153 72 29 117 45 93 3 66 147 127 99 100 32 90 91 92 86 17 63 34 113 81 26 121 77 129 88 47 119 76 80 1 37 44 24 98 58 79 12 110 108 83 22 126 73 120 56 94 105 75 43 133 49 15 9 4 74 30 42 59 152 122 19 53 11 64 40 109 151 131 5 116 136 84 137 51 132 128 7 62 21 18 2 8 39 144 69 97 52 67 134 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.36 10 0.39 12 0.57 14 -0.15 15 0.16 16 -0.15 17 -0.15 18 0.12 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.42 28 0.37 29 0.37 3 -0.57 30 0.06 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.84 7 0.14 8 0.34 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 5 1 7 8 9 10 rings 6 13 16 17 19 21 23 rings 6 18 20 22 24 25 26 rings 6 4 9 10 11 14 15 rings 30 1 0 1 0 0 0 0 1 4