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-0.6522 -3.1467 -1.9323 -2.6266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0327DD1500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.7209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.125 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18187359965350054584 10692045 39 10881666988679478700 10693767 8 18342447171317221095 10940486 97 17256513128901424667 11115154 58 18060701719673680033 11135609 187 18260548943910111200 11421498 54 18336539413963557491 11445158 3 16664635299836693445 11513181 2 18197794202096927134 11607047 403 17485620944013896464 12107698 1 18342454833517258388 12422481 6 17345771689344744293 12788726 201 18410858750447618322 1361 2 18343585157351796478 13636023 20 18265026151353792621 13911987 19 18040157335385067402 140371 6 18191319358324989784 14068700 675 18273206496125748633 14347332 77 18343299232603908861 14400156 260 18264481802993745849 14681490 219 18410569608975909461 14931854 50 18261118465448241638 15183329 4 18341891913860820911 15420108 30 17840606803195340953 15439362 3 18047749588447207741 15775530 1 17467358154539257033 17492 89 18198909098381920894 17909252 39 18060416936838960562 18681886 176 17344619581969448069 19319366 153 17895178996312094443 20691752 17 18115039523761812984 20775438 99 18125702728724199023 23559900 14 18194119839783243937 3633792 109 18040714753552448252 437795 51 18114467846767233827 57527293 21 17843703083287526102 70251023 43 18342450422818181331 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.25 13.61 4.43 2.2 5.76 2.33 -0.65 -6.18 9.98 -0.09 -1.89 0.98 -1.53 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1531.52 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.4 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2011.04.04 1 8 9 13 11 6 4 12 14 3 15 2 10 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.43 10 0.14 11 0.3 12 0.14 13 0.42 14 0.42 15 0.57 16 -0.28 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 -0.3 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.66 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.45 33 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 15 rings 6 22 29 30 35 36 37 rings 6 8 9 10 12 14 16 rings 37 9 8 1 2 0 2 0 1 4