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1.7972 -0.4475 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360E5E300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 198.986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 67.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17840303655401593218 10930396 42 18122873617508855114 11421498 54 13696129792299872015 12058002 1 17388005012978008626 12156800 1 17977354201858705624 12166972 35 18127128795890499779 12422481 6 18057062236678891907 12788726 201 18333737918602319360 13004483 165 18335695079295810538 13134695 92 18265051516829262685 13140716 1 18337120007447263649 13540713 4 17986107410708628598 13692114 37 17762880083964243141 14028597 1 17677041348506297464 14955137 171 18262520419771999779 15439362 3 17907006628408824973 15927050 60 17691120439996549423 16090146 7 16805900506866402578 16945 1 18123754411436331374 17349148 13 17916873559360989451 17980427 23 17203342129582031211 18681886 176 18339352084982369347 20600515 1 18271540782774162662 21033648 29 18130776910830589451 22121540 332 17984959545674480257 23419403 2 17345169161088232184 23558518 356 18118689820666425756 23559900 14 18050565436954808347 23845131 108 17688304586486631956 283562 15 18262797363489563154 3178227 256 18263658393307178539 3380486 145 18266177412609696226 3383291 50 16465020810487322650 345986 75 17823955931872929066 3493558 16 17985545795683311825 57527452 28 15937508503686856120 6086070 43 18117531103321104695 653340 110 18194961846620336400 7226269 152 18261107452540151546 9658208 31 17835529219716425468 9777508 108 18051129194499640376 9896288 288 18264759957939475402 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.77 8.99 6.72 1.38 3.58 13.2 -0.04 -7.68 1.45 -4.87 -0.46 -0.04 -0.12 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1540.152 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 390 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.11 10 0.28 13 0.27 17 -0.14 18 0.14 19 0.28 2 -0.36 20 0.27 21 -0.14 22 0.08 23 0.37 25 -0.19 27 -0.15 28 0.08 29 -0.2 3 -0.56 30 -0.2 31 0.28 32 0.11 4 -0.68 5 -0.53 53 0.1 57 0.15 58 0.4 59 0.1 6 -0.81 60 0.1 61 0.1 62 0.1 75 0.45 8 0.14 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 cation 4 24 33 34 35 hydrophobe 5 2 8 10 17 22 rings 6 17 21 22 27 28 32 rings 6 6 7 8 13 16 20 rings 6 7 8 13 17 18 21 rings 8 7 8 9 10 11 12 14 15 rings 35 7 7 0 0 0 0 0 1 2