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0.1435 -2.6748 -2.1799 -1.0115 -0.5158 -2.4886 -0.2513 2.151 2.8457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429D8F100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 120.2148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 18411699868253003655 10076449 9 18272934956210292187 10638233 991 17275107236510476032 10673678 19 18342181094219694606 10835480 77 18335702719499375951 10906281 52 17844539816574672907 11211813 74 18412258411744786541 11991303 11 17346590902553411079 12166972 35 11167933675719240555 125118 31 18187083918974915364 13617811 41 18343294877692466992 13782708 43 10519979361862840433 13911987 19 17847064376412500255 14556957 393 17203618055577469081 15183329 4 16271931527873832988 15361156 5 18343861122491341647 15510800 12 10881944088155672976 15799311 1 13902194776746001518 20511986 3 17676480610804385251 20554085 129 16660361459305669833 21049683 118 18188477061043933570 21130935 74 11026094455601684021 21150785 3 17203321208864650389 21641784 216 17346045467756275168 21781051 124 14117224131424023197 23522609 53 16916526781955962313 23559900 14 18341323457949236577 23569914 2 17684882004748693404 23569943 247 13325758157964067660 34797466 226 18200882785460610054 394071 54 14562823192096890734 4073 2 17967821560584354851 44317340 157 18344145891375840902 5080951 261 14996570667798588659 5265222 85 18410012144112482151 6328613 192 18408606946339056509 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 560.16 22.83 2.8 1.42 0.15 0.01 0.32 12.51 -5.13 0.78 -0.24 1.15 0.32 1.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1196.967 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 94 170 79 93 167 59 119 58 85 35 52 20 55 44 154 83 73 152 100 153 114 65 157 164 99 166 101 102 135 96 115 53 77 103 75 92 150 151 113 106 37 126 62 107 110 156 146 56 48 171 17 117 1 104 12 16 89 24 42 49 173 28 138 124 31 11 72 159 141 15 60 84 120 80 143 66 163 142 98 29 69 161 121 133 88 26 78 162 118 70 128 144 130 97 155 148 50 14 68 169 25 132 147 71 47 131 125 39 32 63 18 122 7 82 34 158 139 22 21 19 33 74 10 46 145 165 6 112 36 90 43 67 81 64 149 123 87 3 8 30 140 129 57 168 111 38 41 109 61 137 9 40 160 86 45 91 108 136 172 76 51 4 105 23 27 54 127 5 95 116 13 134 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.36 10 0.14 11 0.28 12 0.12 13 0.54 14 -0.15 15 0.08 16 0.17 17 0.17 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.37 25 -0.15 26 0.14 27 -0.15 28 0.41 29 -0.15 3 -0.84 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 47 0.15 5 -0.62 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.62 7 -0.9 8 0.09 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 6 12 15 19 20 21 22 rings 6 5 8 9 14 17 18 rings 6 6 16 25 27 28 29 rings 29 0 0 0 0 0 0 0 1 42