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-1.7512 2.3059 1.0219 -0.1276 0.2687 -0.3023 1.1446 -0.1925 -1.2693 0.2573 2.4093 1.0243 0.3897 2.315 3.157 -1.4606 2.9198 1.7041 2.5858 1.7754 1.5244 -1.8328 -3.4224 2.4497 2.9355 -3.7157 -3.7045 -2.6206 -0.5925 0.404 -0.4234 0.7277 -1.0512 -0.3026 -2.2248 1.2577 -0.2678 1.7505 -3.1303 2.6995 -2.1578 2.944 -3.4006 1.4512 0.1177 -0.9033 1.681 1.7881 -0.053 -0.5318 -1.6897 -2.1035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C5C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.3853 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.077 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18339926017378273750 11578080 2 17131288934075703055 12422481 6 18113623369632491941 12633046 712 17987779904452279320 131258 43 17837764891780403111 14040221 299 18060142003398324246 14400156 162 18338248059454495545 14747282 125 17988922305465666113 14840074 17 18113056034359108430 14856354 85 18060414724983420967 14955137 171 17676778629641854553 15064986 96 18264501607245572681 15183329 4 18341606014798841274 15276724 80 18187362086715739154 15484559 13 16021650507290855212 15799311 1 18272093807469879378 15840311 113 18334300851128276641 16110190 28 18408325475699738715 21772528 278 17749401368256127818 21987440 362 17980772532524234233 23516275 137 18196117476745139538 2747138 104 16950577570336476609 3610482 184 18339369659407717519 469060 322 13190627057565644990 50677037 204 18189606314771178420 563151 248 18410582798909717395 9896288 288 17845099468136175665 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 861.21 17.34 4.15 2.75 13.7 2 1.3 -0.33 -6.38 -1.8 1.65 -1.54 -0.58 -3.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1872.098 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 467.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 14 9 51 39 44 47 42 50 29 46 20 21 58 41 45 10 40 18 37 15 32 43 23 27 3 25 19 35 22 31 36 48 8 5 34 33 13 61 7 2 54 30 49 16 56 6 57 53 17 52 63 38 12 60 59 4 28 11 62 24 55 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings 44 3 3 0 0 0 0 0 1 1