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OpenEye Scientific Software 2019.06.18 108.9606 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18051979121604183737 10670039 82 18333453115221249860 10906281 52 18121213187516311689 10940486 97 18056764458370770143 11049842 53 17691951683952047674 11093857 51 17618472425452773984 11315621 246 18270683181301715382 11477941 20 18268429225645932756 11513181 2 18196087733842718350 11763715 3 18192164904325826590 12788726 201 18261108569242341482 13690498 29 18339929307001306190 13757389 114 18413390938891116391 13911987 19 18191286218757936421 14114211 68 17621879786518375489 14415361 349 17771896392892579807 14790565 3 17976816480965894369 15001296 14 18333447647475395616 15064981 113 18124018041071997142 15198563 99 18340204218808949702 15297060 5 17982453693976144864 15684970 41 17903659696974364347 15705408 1 17687171402630968373 15876981 60 18262521523626022646 16087824 20 18336266757361645289 19304144 158 18272645788946933432 19319366 153 17677040223615561387 20101258 96 18191874646030459715 20511986 3 17604138246984925556 21033650 10 18188789262195079754 21133410 127 17105104898001003220 21796203 349 17901417737827073027 23576562 1 18121770897704688527 255183 451 17765711717332959791 497634 4 17917445245193144658 550186 7 18342456984958250951 6058803 2 17752188514146824474 6608658 132 18334850645411870510 6700243 42 18200323224911897782 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 713.06 13.79 8.22 1.6 29.52 4.59 0.31 -0.56 -4.53 -14.84 -4.75 1.16 -1.27 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1540.219 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 393.3 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 66 88 71 73 33 5 178 45 128 50 18 168 68 77 173 108 39 145 152 94 53 84 151 120 175 121 42 123 90 165 116 21 24 163 190 166 92 46 93 107 137 133 160 112 86 30 61 106 177 109 189 119 95 75 64 126 196 6 56 169 83 32 100 127 157 102 19 44 97 25 7 20 179 147 105 11 187 115 17 167 91 148 129 72 82 103 180 176 54 154 185 51 118 98 184 16 78 132 140 28 139 31 194 76 172 79 131 43 62 58 158 192 153 8 4 136 142 15 38 40 162 143 174 67 113 182 149 60 193 104 146 65 22 170 70 138 117 155 80 99 122 29 96 191 130 101 150 89 186 144 41 36 171 48 110 135 161 74 59 125 47 81 12 87 69 52 111 9 164 188 124 57 1 181 14 34 37 27 3 134 49 156 114 23 55 85 195 183 141 26 10 159 63 35 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.68 10 0.18 11 0.27 12 -0.19 13 -0.18 14 0.45 15 0.37 18 -0.2 19 -0.2 2 -0.57 20 -0.33 21 0.3 22 0.3 24 0.28 25 -0.15 26 -0.15 27 0.26 28 -0.15 29 0.69 3 -0.36 30 -0.15 31 0.08 32 0.06 33 0.28 34 -0.04 35 0.11 36 0.18 37 0.18 4 -0.02 40 0.1 48 0.1 49 0.1 5 -0.81 50 0.1 51 0.1 58 0.15 6 0.05 62 0.15 63 0.15 64 0.4 65 0.37 7 -0.66 8 -0.49 9 -0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 8 donor 1 9 acceptor 5 4 9 32 34 35 rings 5 6 13 20 23 25 rings 6 23 25 26 28 30 31 rings 6 5 10 11 13 14 20 rings 6 7 10 16 17 21 22 rings 37 1 0 1 0 0 0 0 1 2