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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.8429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.803 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411136966009050221 117089 54 18189903209382758139 11823591 26 8142089740927263109 12107183 9 17333373399173058816 12166972 35 18408604777064671669 12516196 113 18412821391551585980 13073987 5 18342453720778122952 13533116 47 18272926099481130834 1361 4 18335700520656157171 13685833 64 18410854377928369481 13782708 43 17845647054489970140 14211702 104 18340493274492705247 15183329 4 16370442245961986412 17134984 74 17822004324472184474 17857418 61 18267862788495603618 18335252 98 18411135865964107450 19841028 212 18261951834916971010 21130935 74 18342457006454367939 21150785 3 17312823787904024191 21267235 1 18411983580907831373 21682296 61 18410014347493651411 23522609 53 18126597611141536864 23559900 14 18341321237356731584 23569943 247 17901381200139625626 24771750 20 17826802726566072252 255183 451 18261391200277684053 3004659 81 18113335302350590788 3383291 50 18334573585852029435 34797466 226 17704355502854067764 4461854 278 17917436470565202351 44880568 143 17385436601181497645 465052 167 18201718440626419876 484989 97 17823706446282384019 5104073 3 18060135397232084240 54039377 194 18411420644235003127 5718773 13 18409728465527119003 58083652 198 16630230486166815345 636775 8 18409174319882426870 999808 66 18334860537391732427 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 585.07 22.45 3.57 1.14 11.14 0.28 0.21 21.99 -1.01 0.7 0.25 0.34 -0.08 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1198.826 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 10 6 4 14 5 8 13 7 12 9 3 11 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 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 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings 29 6 6 0 2 0 2 0 1 1