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0.8748 1.2783 -0.1954 -0.9937 1.3884 1.2391 1.1946 -0.3074 -1.5676 -1.8948 -0.3577 0.8926 -1.0033 1.3663 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312C0EB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.6465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339080509409767287 11070050 100 17167859729628348403 11101153 10 18341323479724643007 11399510 152 17969795261313221018 11456790 92 18187923920494999210 11479125 193 18267307723337670025 1200032 147 17024049193137661318 12925494 130 18265894842268696856 13835254 42 17902239145152629563 13944108 23 18411426111781579620 14849402 71 18409449163555862382 15264996 151 18046627798163846640 15320295 198 18190459364286298477 15320467 1 17546727049831070125 15348495 7 18333736810274351971 16087824 20 18267866082587989016 16112460 7 18341056224462009512 16990350 14 18122619720428402824 19053607 189 18196923586261324768 19302320 297 18269561546397221713 21133410 127 17969495086429328844 21315764 268 18335698325958809599 21475661 188 18411416215601624022 22122407 14 18339652161256295147 2838139 119 18272642438039369863 3103668 31 17761779464756748510 392239 28 18339648824388361601 397830 11 18262247711367203627 4066623 53 17913791427037581966 4760202 170 18121484766735255741 5047190 92 18192995044015403017 5109719 28 18339936956443451811 5364581 5 18410018767231095089 53794403 172 18410013260218325828 550186 72 17330272187276664238 57724786 102 18410568513590015102 5776283 40 18262812864722983780 5951187 136 18271536355333034646 6176135 31 18337664347207788464 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.26 18.76 6.27 1.11 25.43 6.43 0.19 8.48 -3.13 -8.84 -0.85 0.19 -0.35 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1431.733 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.8 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 9 37 82 72 51 61 79 60 77 11 19 78 7 76 56 50 57 38 71 53 40 66 8 73 36 4 75 67 20 45 41 25 22 48 44 17 6 28 80 34 3 58 42 32 43 69 62 29 64 5 14 33 2 74 30 49 81 55 63 31 54 59 16 46 65 13 26 68 47 70 52 35 12 18 10 27 39 21 23 24 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.24 10 -0.2 11 0.36 12 0.12 13 0.12 14 -0.11 15 -0.02 16 0.62 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 0.57 21 -0.3 22 0.77 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.18 34 0.98 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.9 52 0.15 53 0.15 54 0.15 6 -0.9 7 0.33 8 -0.42 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 34 anion 5 1 8 13 16 22 rings 5 7 10 19 21 23 rings 6 12 17 18 24 25 30 rings 6 15 26 27 31 32 33 rings 34 0 0 0 1 1 0 0 1 3