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-0.0924 -1.1873 1.6542 1.0137 -0.0339 1.3114 1.6093 1.3283 0.0275 -0.1908 -0.7023 0.5322 -0.4905 0.744 0.2327 -2.5597 -0.8702 -1.8322 -2.4614 -1.8816 0.4376 1.0674 0.4594 -0.5503 2.0895 0.2815 0.8676 0.8072 2.0969 2.4221 0.0741 1.0153 1.8185 -0.8507 -0.2163 2.1083 -1.0018 1.8529 2.4832 0.7684 1.1316 2.3035 0.5657 -0.939 -1.2675 0.9588 -0.8949 1.3093 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04286CB700000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.6651 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 11135609 201 18411700997956009913 12390115 104 18335422404180068950 12788726 201 17974549592541831602 12988421 55 18261661632164982494 13885169 86 18412832399226263652 14251764 75 18411139099868636203 14565420 104 18337115545039209099 14739800 52 18123758556644183453 14790565 3 18410290268434024544 14849402 71 18192711146735471754 15142526 21 18410856547134845515 15183329 4 16343709854379539428 16126227 98 18338803415288687920 17980427 26 18266728108748090423 18393751 57 18259991483104053953 19304152 47 18261117344525717065 21033648 29 18335147509446267752 21401589 2 18335699468119377690 21424621 283 18411420618122307680 21756936 100 18341609356030170318 23559900 14 8717954532775703045 23845131 108 18260829272389458763 24180151 214 18120621826064441599 283562 15 18264198283428433679 2838139 119 17988638610270126492 3418910 222 17175742391351700716 38570 142 18342466893505824662 4058900 60 18336547127233853627 4073 2 18191583259028144016 508180 173 17203328940222690696 5104073 3 18114172073765163218 57634706 229 18339375153003543056 59755656 520 18334572456270069494 633830 44 18270957938759482983 636775 72 18056470884803892696 6703917 75 18262533579525440342 7288768 16 18410011052473065543 79837 15 18261113035977070091 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 546.43 17.05 6.24 1.58 14.8 7.48 0.23 -26.57 -3.17 -2.38 -4.49 -1.77 0.43 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1098.689 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 91 28 86 78 94 81 8 21 5 50 20 83 43 2 95 54 77 74 82 14 16 96 73 47 44 18 61 24 71 37 97 56 10 65 33 84 76 17 57 88 66 26 35 64 36 90 25 42 68 22 4 89 72 32 23 45 62 49 59 15 1 63 9 31 27 39 19 79 30 85 75 12 58 87 52 70 67 93 69 92 38 51 6 34 7 48 55 40 11 53 13 80 46 41 60 29 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.18 11 0.27 12 0.27 13 0.27 14 0.36 15 0.57 2 -0.57 22 0.69 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 -0.57 39 0.37 4 -0.81 5 -0.73 50 0.37 57 0.37 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.55 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 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 cation 1 5 donor 1 6 donor 1 7 donor 3 13 16 17 hydrophobe 3 19 20 21 hydrophobe 6 23 24 25 26 27 28 rings 6 4 8 9 10 11 12 rings 28 1 1 0 0 0 0 0 1 6