5517961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 21 21 23 24 24 25 25 26 26 27 27 28 29 30 30 30 31 31 31 32 33 33 33 19 30 14 22 31 15 20 32 11 14 15 15 20 40 23 24 43 27 32 54 12 34 35 13 36 37 17 18 16 20 23 19 38 21 39 22 22 41 42 25 26 28 44 29 45 28 29 46 47 48 49 50 51 52 53 33 55 56 57 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 16 14 20 23 42 9 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 6.4427 0.5676 8.6778 2.4553 -2.1009 -9.6231 1.5522 0.1891 -3.2441 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-1.2567 0.1298 0.068 -1.2234 -1.0698 1.2855 1.4395 0.3737 0.7553 0.134 0.458 -0.3302 0.0999 -0.3532 0.282 -0.3477 0.2886 -0.1468 -0.8202 0.9795 -1.8717 -1.2233 -1.6982 -0.1654 0.8474 0.2246 -0.9127 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0054328900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 115.0994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410011035214867525 11135609 127 11242262870250750846 11456790 92 17917162697492481691 11607047 74 18118406382964501660 11672396 167 18268706286119871919 117089 54 18339368457382000530 12013929 94 18411985771741857922 12539745 222 17917716769200479913 12592606 108 18409165533011808987 13248334 5 18049723211059838845 14202775 3 18189056568766726091 14344974 52 8934997067563334731 15198563 99 16009018459202575151 15320294 125 17775281694894222895 15392192 104 16415200126113291500 15510800 12 18041008357606740219 16664035 1 18341049713671422897 16992752 21 18339370678212298500 1754911 235 8142089754302516083 1818759 1 18333453157891452171 19301679 30 18342177717694956748 19841028 212 18336825389532822793 20105231 36 18201444641252860646 20165401 70 18341609378090848647 2026 5 18408601453445903523 21130935 74 18342175514355615576 21197605 99 18341048537378059966 21267235 1 18409729564532513501 25242607 90 18343011220449551499 255183 451 18260267464565185036 2851757 41 18335708273626092531 3711267 37 7997697545300470703 4461854 278 17988927790118298430 54039377 194 18408324393404643453 5718773 13 18409165519800054265 57676310 108 17631187299563201630 6057620 51 18261117345010286156 636775 8 18411423874271897350 6691757 9 16056871447754612181 9962374 69 18338229483525630567 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 623.98 32.58 4.18 0.73 30.56 0.98 0.04 -35.58 -0.88 -2.29 0.16 -0.76 -0.06 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1331.713 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 343.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 62 50 28 45 22 15 64 14 66 30 59 16 2 58 8 53 44 21 4 69 23 18 9 25 7 19 63 70 65 43 60 3 20 61 57 52 41 73 12 31 48 5 55 47 13 6 40 26 72 27 38 32 68 56 71 11 51 24 46 54 10 34 35 29 37 42 39 17 49 33 67 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.36 10 -0.55 11 0.3 12 0.14 13 -0.14 14 0.62 15 0.69 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.62 21 -0.15 22 0.08 23 -0.05 24 0.1 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.57 33 0.06 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 54 0.37 6 -0.57 7 -0.42 8 -0.49 9 -0.6 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 6 13 17 18 19 21 22 rings 6 24 25 26 27 28 29 rings 6 7 8 14 15 16 20 rings 33 0 0 0 1 1 0 0 1 22