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10190206 1 18263637536328063620 10794284 68 18117009973231902067 10952577 141 18187380847634958372 10985338 15 18337681810396322607 11410812 94 18266182919713312244 11445158 3 17829026733339818942 11621639 254 17683261509524403964 11991303 11 18409447003113388151 13150687 139 18337402534817270620 13540713 4 17701247264991843928 13540713 5 18116130291010326218 13690498 29 18126007310914774726 13757389 114 18339928220384818405 13911987 19 18341333297566883121 14114211 68 18201156534371299681 14114211 80 18341901740519504233 14294032 229 18338804510842517067 14556957 393 17900833957033813628 14790565 3 18269542880585443201 15198563 99 18051691337183755719 15392192 104 18338802213953593737 15444296 8 17912087453785273967 15705408 1 17118585988230000063 17980427 26 17023731317806870890 18365409 1 18339642343182570293 19319366 153 17771317822616933303 20505436 4 18186519890936762400 21033650 10 18117834623963863186 21057603 199 18058449807553308638 21365058 27 18341897355800733917 21583282 1 17968105166455473726 21772528 278 18341609300844455645 24771750 20 18198908011343933319 3103668 31 18196929088430753095 3178227 256 18051682257870857147 3388396 114 17252604872329745476 44426701 291 14979097245963015077 563151 40 18409165528210718915 6058803 2 18117250693206607802 6703917 75 18343311344886833401 6898599 12 18339082700185239404 9658208 31 18200860859721285376 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 751.93 18.91 7.88 1.97 5.45 14.35 -0.34 -31.85 8.97 -9.9 4.11 2.47 0.43 -5.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1653.251 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 409.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 21 47 62 30 18 86 43 66 64 67 37 13 60 15 85 56 71 14 83 54 78 57 51 74 10 42 80 7 44 20 70 81 19 55 34 35 48 31 65 23 59 75 87 5 76 8 52 26 49 36 69 45 82 50 73 11 28 27 77 84 58 61 17 41 9 4 63 3 32 39 22 46 29 72 68 79 53 24 40 33 12 6 25 38 16 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.19 10 0.16 11 0.21 12 0.21 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.68 20 0.28 21 0.69 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.19 39 0.28 4 -0.36 49 0.27 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.69 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.66 8 0.03 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 25 26 rings 6 23 27 28 30 31 32 rings 6 29 33 34 36 37 38 rings 6 7 10 13 14 15 16 rings 39 1 1 0 0 0 0 0 1 2