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2.8712 2.9138 1.5289 2.7574 -1.4244 -2.7727 0.6796 -0.7164 -1.9001 -1.5445 -3.254 0.0252 -1.0928 2.2934 -0.3659 3.0045 1.6804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FE200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.5034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18196070356542747466 10165383 225 18202006538405810184 10493431 412 18202284740201047514 10906281 52 18042148521395449177 1100329 8 17907293613284907135 11115154 58 16696642246884069591 11297750 10 17687762544929548479 11513181 2 17418100927280308063 11578080 2 17985554343005749657 11763715 3 15575576630226533188 12202916 173 18187638116671145819 12403814 3 18335690667931952168 12422481 6 18335704901300473648 12633257 1 18200868595432190680 12788726 201 17973688602602723546 13140716 1 18193269921895564088 13583140 156 17459729472704943482 140371 6 18262257538241677409 14790565 3 18271254909746257544 14840074 17 18334863865279223948 14955137 171 18118707610004156565 15324884 4 18193298312036144311 15420108 30 18050585211201056125 15775530 1 17903922158293521861 17980427 23 18264498437291001275 18365409 1 17844808277964845535 18393751 57 18340482361017314050 1979834 28 18267043720640976467 20642791 13 17843678017832741022 20642791 268 18269576995627155241 20739085 24 18265355961597007943 21033648 29 18059591199279671307 21703447 108 18047187445794371515 21756936 100 16917057876516730762 22182313 1 18195242218280815814 229495 10 17985820437508770511 23559900 14 17903930958665602823 25019877 29 17774727566271293262 255183 313 18271236222643979546 3187 122 17968377840437721557 3380486 145 18335413561469569599 350125 39 18270126695437448838 376196 1 17251979915811892228 4340502 62 17917999386195223139 469060 322 18339342159054043839 5171179 24 17908146469383618303 5252454 2 18201427091673013050 59755656 520 17847058887776598970 6004065 56 18337107973539334731 621550 34 18339929195073349327 7399639 24 18339078172883475183 9925002 15 18049722120384805852 9981440 41 17835483108725969992 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 606.3 9.86 5.33 2.19 4.21 2.33 -0.32 -3.24 -9.77 -1.15 4.83 -0.95 -0.67 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1329.46 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 323.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 11 27 14 20 29 18 24 25 7 28 23 13 19 16 3 30 10 15 17 12 8 6 26 21 9 2 4 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.57 10 -0.14 11 0.12 15 0.63 16 0.18 17 0.36 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.16 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 33 0.37 4 -0.73 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 0.3 8 0.5 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 4 7 12 13 14 hydrophobe 6 11 16 18 21 23 24 rings 6 22 27 28 29 30 31 rings 6 3 5 11 15 16 17 rings 6 6 10 19 20 25 26 rings 31 1 0 1 0 0 0 0 1 2