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-3.1005 0.2179 -1.4635 -1.697 0.9532 1.8702 1.8813 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90B100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 92.3608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.796 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18201440302876293064 10493431 412 18130505339906174522 1100329 8 17763733695697754119 11115154 58 16479903246151612359 11227688 84 17121418338683798007 11297750 10 17832437401493074103 11513181 2 17418099844785077599 11578080 2 17908723742704792576 11763715 3 15647910197599016540 12293681 160 15455656680592878869 12422481 6 18334858311712105752 12930653 34 18270963419069200049 13140716 1 18192988451261241610 14028597 1 16321200969846856154 140371 6 18261968370894130577 14400156 266 17909548698479068278 14840074 17 18335421326280128676 14955137 171 18118136976317247780 15324884 4 18264506000660188423 15420108 30 18050015689921317549 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9981440 41 17763982988653145632 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 598.14 8.64 5.52 2.2 1.06 1.7 0.21 -1.19 -9.05 0.19 4.36 -0.68 -0.81 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1317.766 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 57 28 76 40 68 58 9 45 13 42 37 55 73 56 51 79 38 49 32 72 52 60 74 25 3 35 64 27 69 63 48 61 78 47 12 22 65 23 39 54 77 66 43 24 19 30 67 46 34 62 21 59 44 14 18 75 33 8 70 50 6 31 4 20 53 11 16 26 7 5 10 15 41 17 2 29 36 71 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.19 10 0.57 11 -0.14 12 0.12 16 0.63 17 0.18 18 0.53 19 0.19 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 33 0.37 4 -0.28 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.73 7 -0.63 8 0.3 9 0.5 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 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 4 8 13 14 15 hydrophobe 5 4 23 29 30 31 rings 6 11 19 20 25 26 28 rings 6 12 17 21 22 24 27 rings 6 5 7 12 16 17 18 rings 31 1 0 1 0 0 0 0 1 2