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2.6654 1.027 -2.2237 -3.4094 -2.4055 -0.6056 0.634 1.4747 2.3874 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428170D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.2959 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15719687501855364887 10638233 991 18343017771007829105 10675989 125 18343018939092020960 11070050 100 16877939408525987946 11331351 85 17758372103740003882 1200032 147 16154008919228366390 12047536 79 13262939811347465607 13627167 48 18341051818237221577 13782708 43 14692270886420658021 13878862 14 17895458246595375030 14347332 77 12247680439993911243 14528608 73 18342173362714403655 14739800 52 18187070742141488251 14848178 96 18187368731314924154 14931854 50 18271545147426657276 14950920 106 12829746519417768548 15001296 14 18201428216543247517 15003188 100 18272089421996949524 15082195 135 18272650108650695147 15183329 4 17917996057674391125 15530120 55 17273684550016492957 16992828 155 15748100364308381664 1813 80 11887955470869883379 18335252 114 18341048524113025518 20691028 202 17968940765460070301 21033648 29 18114749351449655178 21049683 118 17676476280934085058 21315764 119 16343429392993758493 21388113 180 18196367254783888880 21475661 188 18261391208624381808 21968339 14 18342741780794429398 22864921 267 8285927934141327517 249057 3 18336828576995674710 2748736 6 17676204667460228535 2838139 119 18409158896839067247 3388396 114 16844741966240735248 3459 39 17385998481729915015 34797466 226 18060702801546665151 3918712 181 17749104491727127989 4371632 12 17915173748437946056 437795 51 18409738378485562537 44317340 157 18342459261665801295 5104073 3 16877667854797565754 513532 50 17489013938476786384 5312510 48 18413671318102670280 57091435 61 18336818779594173024 5718773 13 12894524187603177518 58902169 19 17418104165246869437 6086070 43 18412833486559559802 7918774 8 12535344636413114351 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 18.4 3.73 2.06 22.59 2.95 0.23 11.21 8.04 -5.62 -2.2 -1.64 0.19 2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.532 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 28 46 35 22 6 7 44 45 56 50 16 48 2 15 18 21 30 62 12 13 57 64 47 5 49 32 19 34 33 60 37 29 36 51 58 43 9 31 41 52 38 26 65 23 20 3 53 10 66 8 17 54 25 4 27 63 55 14 59 40 42 11 39 61 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.2 11 0.3 12 0.27 13 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.57 28 0.06 3 -0.57 4 -0.81 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.37 6 -0.55 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 4 7 8 9 10 11 12 13 rings 28 2 2 0 0 0 0 0 1 6