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8.5618 -8.2282 8.0129 8.9617 -6.3246 -7.3098 -7.9739 -6.5723 -6.0658 -6.4777 -4.529 3.214 1.4375 1.0265 -0.7536 4.6787 -8.8448 -1.4208 -2.4158 5.9987 9.3119 -9.015 8.3262 10.0119 -5.5839 -7.3634 7.5411 5.8712 -2.0567 2.9061 1.2889 0.043 -1.035 2.071 1.1996 1.7917 -0.3003 -0.2014 0.9909 -0.2748 1.128 -0.9348 1.7242 -0.3386 -0.8243 -0.8426 1.8956 1.62 0.7178 1.1706 -1.6046 0.3807 -2.228 -1.9418 -0.9491 -2.378 -3.0176 1.6615 1.4484 2.8826 1.5498 0.4475 1.7277 -1.9719 2.7591 -0.9542 1.0228 -0.2181 2.5144 0.2998 -2.4322 1.144 -2.6916 -2.9767 -1.2117 -2.9484 -4.0994 2.7699 2.3667 -0.3502 -0.5836 0.8414 -0.0155 -0.7686 0.4852 -0.1899 0.899 -0.0912 -0.2782 -0.38 0.1025 -0.6807 0.0734 -0.7317 0.0224 -0.2279 0.671 0.0994 -0.4341 0.3474 0.2204 -0.0293 0.4602 0.7425 0.0837 0.3285 -0.6755 0.0594 -0.1441 -1.1782 0.8014 1.8941 1.3726 -1.0024 0.3899 -1.0551 0.2858 0.132 1.202 -1.0494 0.8653 -0.2251 0.6509 1.3299 -0.0201 0.4162 -1.2261 0.1011 0.66 0.3867 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C854600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.0428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18337109081420423243 10162869 55 17675926517458059310 10391435 84 18410567388925696789 10625338 86 15267063631559642995 106641 1 18342174466985170184 10666366 153 11602817965930709770 10939801 23 18342455992937310974 11135609 99 18411139177647676015 11181472 205 10231761093840997458 12013929 27 17677617648004804607 12498461 61 18334850577494910082 12522641 126 18041568069471974588 13383668 251 18336815494456459448 13692114 37 18187082854709581018 13914758 101 8646767802790047724 13947934 56 18407760331867608349 13974486 27 17479465534800366463 14142895 15 18409451427663303004 14202775 3 18269559356682183046 14251764 18 18411982459884404892 14279260 333 18333729113988707499 14428016 248 12751231532777244698 14671636 106 18410575114870573651 15064981 113 13840530892433281281 15461852 350 18334018280623266332 15728490 51 18412544314515670623 1754908 1 18060415811636566458 17686467 74 18343578555654876656 18335252 98 18273498957191199230 18608769 82 18342173366961579507 19611394 137 18131350851689645529 20165401 70 17969777476829938346 21130935 74 18268148661297565362 21315763 28 18409729522305553064 21795232 338 17703498999679308383 22002106 203 18057880446020920063 22224240 67 18408603635204036466 23569917 315 18409737223193081462 3178227 256 16845574227427071696 3711267 37 13326853344243648450 395649 100 18259987093637395979 44802255 64 12757153485583565977 4625314 4 18410572851460024365 54039377 194 18335140934416223199 54583773 228 18262524805366255764 59682541 35 18131064940096068464 5969126 39 17095519565882313653 6691757 9 15985095324208711957 9953998 17 18130792231627851713 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.14 32.99 2.86 0.81 7.95 0.5 -0.02 16.12 -5.84 -4.6 0.11 -0.55 -0.06 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1211.614 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 38 50 71 53 62 76 80 67 48 44 69 34 7 89 29 47 86 6 74 35 65 82 32 40 56 83 23 42 43 81 61 49 9 79 77 68 28 31 51 18 41 75 88 60 58 87 70 57 63 30 36 73 37 25 52 72 17 27 85 4 8 59 46 19 45 21 26 54 33 10 84 11 20 55 39 24 66 5 78 14 64 22 16 1 3 12 13 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 0.09 11 0.03 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 -0.15 19 0.62 2 -0.57 20 -0.18 21 0.1 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.73 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.55 40 0.15 41 0.15 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 -0.62 50 0.4 51 0.4 6 -0.9 7 0.14 8 0.3 9 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 10 11 13 14 15 16 rings 6 12 21 23 24 26 27 rings 6 5 9 18 25 28 29 rings 29 0 0 0 1 0 1 0 1 8