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2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BDBB600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 54.4444 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16986044384096683441 10622 236 17752474370507349378 10670039 82 11819270023428807606 11069576 57 16807005430221978730 11089746 13 11386371460945044982 11796584 16 18266453222292720576 12107183 9 18201174174134833473 12390115 104 9583220786730728400 12422481 6 17417814989378272047 12596602 18 12319739185225038663 12633257 1 16128378241937361221 13782708 43 17822576109658708243 13955234 65 17983013654875220321 1420 369 18342458119035403186 14251740 57 18272373057880332078 14251751 18 18343294847246958450 14251764 30 18335142007609349531 14347332 77 18334012753079483825 14528608 73 10953459639206909867 14848178 5 18341604906401762631 14848178 96 8574712399122124086 14950920 106 16271637902123737210 14951699 99 12607400039664676858 15163728 17 11891330903090148601 15537594 2 18201728404554946783 17349148 13 18410582755654297202 17492 89 18339364050829255862 17857418 61 18413385432162813503 19377110 9 17917711339971225872 193927 3 18410577245290117678 1979834 28 16988574493316593231 19958102 18 17167861980555325139 20028762 73 18342176644154541182 20567600 234 11527947859597940099 20567600 247 18340204201887412603 20567600 9 7853585646567422866 20645477 70 18186809088728940104 21033648 29 13758087259882597683 21968339 14 15502670325456307206 22061861 79 17676204680303302075 22393880 68 17749095665542381853 22950370 63 18341900714132784857 23559900 14 17967540099167675120 2838139 119 11241962698695448543 3004659 81 18408046204004100158 312425 54 17346320349641655331 314194 84 18341053016157784209 34797466 226 16371290060138156461 44062 13 18262234392072101933 46194498 28 15865221132607554364 463206 1 18410577292424586067 474 4 8646506102333644357 5104073 3 18202285796858045865 513202 73 18334581253022136713 59682541 52 15575257831889451547 76465 3 18410851045123639412 7970288 3 18411415103131676563 88748 71 18411140259857985135 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 472.21 15.15 3.26 1.41 6.2 0.08 -0.03 -14.56 -0.25 -1.39 0.27 0.4 -0.4 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 982.093 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.6 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 104 89 127 65 149 58 59 67 70 54 32 160 163 88 119 63 12 118 62 94 139 146 22 175 140 151 47 44 111 105 82 3 71 158 117 19 17 157 75 125 35 36 165 177 113 150 84 124 173 142 55 69 109 155 131 53 159 27 132 129 141 14 114 134 156 122 38 100 74 116 78 168 50 128 83 11 72 68 179 28 166 61 76 130 115 7 152 56 16 24 81 106 169 87 148 136 46 25 102 170 86 137 33 15 64 80 10 43 97 2 176 51 66 108 99 20 164 40 167 42 120 161 29 107 162 85 144 45 5 95 34 4 31 121 23 138 101 171 147 57 110 77 153 126 13 21 112 154 6 133 91 79 98 93 60 73 18 41 90 123 143 37 30 92 174 172 145 8 96 103 135 52 9 39 178 48 49 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.57 15 0.3 16 0.3 17 0.57 18 0.54 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.73 4 -0.66 47 0.37 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 52 0.15 6 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 19 20 21 22 23 24 rings 6 4 6 9 10 15 16 rings 7 5 7 8 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 2