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0.1874 -1.0231 -1.4206 -0.3461 0.4137 -1.5905 -1.898 -2.2616 -0.5435 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FA5B800000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.6483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.139 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122625217305409881 10411042 1 17906735057410654967 10675989 125 17254833071224291765 10906281 52 18270415931103084357 1100329 8 18338514243914887505 11045977 3 18059848498170692400 11524674 6 17775282768082658807 11578080 2 13181923341185265041 11607047 403 15401850843013071203 11646440 116 17988650709366884481 11963148 33 18411412925694423743 12011746 2 18343301461522993909 12035758 1 18341906211796555619 12236239 1 18040435490853192156 12788726 201 18272089344634869168 12838862 33 18339623574133534841 13140716 1 18197495336586092337 13402501 40 18201721738818606558 13583140 156 17168435938335520905 13726171 33 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18411698824771889875 34797466 226 17846222176929912636 350125 39 18408885127350670781 4073 2 18188492514467379152 4093350 32 16629974213535951407 484989 97 18192424389676883183 5104073 3 18198626720791678096 5385378 56 18268155254124995451 5486654 2 18411418389007770701 59755656 215 18342462496061031774 59755656 520 18187361043276465967 6138700 20 18412545379472342215 7226269 152 18202001018988037777 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 551.11 14.58 3.16 0.97 9.86 1.81 0.1 -1.82 -0.08 -3.33 -0.3 1.08 0.24 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1209.262 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 299.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 6 3 5 1 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.19 10 0.27 11 0.37 12 0.37 14 0.07 16 -0.2 17 -0.2 18 0.27 19 0.1 2 -0.36 20 0.1 21 0.08 22 0.09 23 0.19 24 -0.05 25 -0.15 26 0.03 27 0.47 28 0.71 29 0.28 3 -0.57 38 0.1 4 -0.65 41 0.36 42 0.1 43 0.1 44 0.1 45 0.1 48 0.15 49 0.15 5 -0.57 53 0.5 6 -0.84 7 -0.9 8 -0.37 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 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 cation 3 4 5 28 anion 5 6 9 10 11 12 rings 6 19 20 21 22 23 25 rings 6 7 9 10 13 15 18 rings 6 8 20 22 24 26 27 rings 29 2 1 1 0 0 0 0 1 1