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3.7129 3.2447 1.55 1.3419 -0.0467 0.6676 -3.07 -2.8311 -1.9449 -1.2211 -2.4814 -0.4819 1.6154 0.6392 -2.4592 0.9899 2.3462 2.087 -1.6874 2.2785 0.713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F8A8900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.2416 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.808 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17553776444252597319 10674148 151 14274016534001592542 11456790 92 18042128648951263713 12128747 34 17676764280334953551 12156800 1 16827208934268857949 12166972 35 18201421602419874309 12403259 327 17971508214761655491 12422481 6 17843123602591187994 12549972 3 17749106729504873641 12553582 1 18127152821325773120 12633257 1 18266767764544416603 12788726 201 17755561768981862706 13134695 92 18335983090844045644 13533116 47 17822581619996273307 13583140 156 18260555562502122371 13965767 371 17700145296178401226 14466204 15 18339069389717507719 14468879 13 18189892196954378365 14725015 67 18116422662461881045 14790565 3 17829608710684728924 14950920 106 18119837899858544355 14955137 171 18127438763732733094 15238133 3 18042693797057080125 17349148 13 17846493721350865055 17974551 9 17822298967854995115 17980427 23 17917707972569185361 192875 21 18060412496027457701 20587220 46 15656134715904268226 20715895 44 18201147772933681493 21033648 29 16702304525270756058 2132832 1 17771315811681092223 21864079 5 17487646184392478833 22749437 52 17847068795928553465 235170 7 12031792448412711593 23559900 14 17095811018109788775 345986 75 17608345988207050914 35225 105 17253394961485430488 4409770 3 17902775385130723876 469060 322 17418099845291089195 513202 73 17833835971963059818 550186 83 16964137714282670080 5895379 119 17202505410150262448 6009941 240 17313665941134047088 6086070 43 18411411843287688807 6823239 73 15213299784951531850 7097593 13 18410015442077744298 8509985 295 18336261249878643996 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 579.85 9.88 3.85 2.65 2.97 3.75 -0.68 -3.24 -2.57 -2.75 -0.2 2.28 -0.72 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1245.438 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.2 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 56 95 12 52 37 103 105 36 75 2 43 122 116 134 70 104 136 55 11 46 29 143 120 32 80 133 38 118 110 45 97 41 10 84 81 108 131 5 115 76 8 112 130 82 90 34 125 65 61 9 124 3 28 141 142 101 121 135 117 132 102 23 58 19 147 24 60 144 48 27 87 67 98 129 13 128 146 139 54 79 72 111 89 83 113 31 93 69 137 85 18 6 50 88 145 96 16 127 106 63 22 30 77 94 100 119 99 33 109 91 59 35 74 39 15 40 92 68 62 73 4 51 78 49 86 21 138 140 26 126 66 107 17 123 114 7 71 64 47 20 42 44 25 14 57 53 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.56 12 0.3 13 0.28 14 0.64 15 0.75 16 0.11 17 -0.14 18 -0.14 19 0.14 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 4 -0.66 42 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 0.83 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.71 7 -0.71 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 6 acceptor 1 7 acceptor 5 5 6 7 16 19 rings 6 17 21 23 25 27 29 rings 6 18 22 24 26 28 30 rings 6 4 8 9 10 11 12 rings 30 1 0 1 0 0 0 0 1 1