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1 9 5 14 15 17 1 1 13 4 23 22 44 2 1 21 1 20 19 56 2 1 25 24 26 27 63 1 1 23 13 60 24 61 25 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 6.5204 -0.3175 0.4092 -1.7559 2.5747 0.2975 1.8709 -0.5072 4.0972 -1.9265 1.7482 -0.2671 -2.8742 4.7346 4.8164 2.5654 4.2514 3.9828 6.2402 6.343 6.8446 -2.6605 -4.2126 -5.2039 -6.5405 -7.7093 -6.6814 -7.5678 -9.0724 0.3769 -1.7774 2.5617 -0.2887 0.3003 -0.3961 -0.299 -2.4497 -2.5027 2.2322 1.701 -0.7527 -0.764 0.7569 -2.8878 4.5117 4.5036 2.0988 5.2908 3.9352 3.6539 4.4352 6.6614 6.5351 6.7446 6.7049 7.9367 -2.4855 -3.5535 -1.843 -4.363 -5.0558 6.9192 -6.5513 -7.7105 -7.5392 -5.7953 -6.8094 -8.4206 -7.5194 -6.6667 -9.1055 -9.8784 -9.296 -0.3987 -0.3098 0.8935 -0.039 -0.425 -1.6319 0.9314 2.081 -0.3354 1.4886 -1.4868 -0.2941 -0.8272 0.9338 -1.6056 2.0465 -0.2645 1.999 0.9892 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2009.12.11 0062380800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.6028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.775 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335701671538061224 10050765 1 18120940774513848511 10162869 55 17988914605374664493 11135926 11 18411689977366113703 11456790 92 18410006607593300168 11578080 2 17058069245945728552 11719270 70 18201720643523312078 11991303 11 13912617086321038329 12236239 1 17703792526861382327 12516196 113 17704073997263778153 12838862 33 18340190939423703623 13533116 47 14404916743178350228 13685833 64 18408605863885926493 13835254 42 16199884851595364752 14170010 4 18272932726241206568 14251764 18 18202002140412007247 14251764 46 17385725798788479875 14856354 85 15769774672544528605 15183329 4 18272097084687941497 15840311 113 17968380143194281261 15849732 13 18411139147867592191 16120349 18 18202278126547380473 16728300 4 17680122120501816946 18608769 82 18409446982313960269 19611394 137 18042700571433627843 19841028 212 17823131238440078994 20157964 124 18060423516923959038 21033648 29 17631429286113849618 21130935 74 18272373018841056755 21267235 1 18411984629380849182 21315759 40 17313106354414188527 21315763 28 18411419514663703149 21781051 124 16950861279065043963 21792934 111 18411131420699596225 22224240 67 17203324516100556703 23559900 14 18336825394418639696 249057 3 18413108380991770983 3004659 81 18113622275075078142 3009799 131 16558751213337373595 335352 9 18410577300866269111 34797466 226 16415487055503496396 350125 39 18411699876737943284 3633792 109 18059862714854904449 4073 2 18115874168634641835 4093350 32 17060342889979080822 4339292 15 16701727372846736447 4340502 62 15195289715805975660 5104073 3 18267870651784281234 5758199 1 11815898955617501557 59755656 215 18410015407490626687 59755656 520 17095521829615096803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.94 22.43 2.1 1.09 30.64 0.21 -0.05 -1.57 -3.34 0.08 0.06 -1.46 -0.16 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.721 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 18 10 14 16 11 9 5 8 13 17 4 6 3 7 2 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 13 0.14 14 -0.28 16 -0.15 18 -0.15 19 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 3 0.14 47 0.15 5 0.14 51 0.15 60 0.15 61 0.15 62 0.4 7 -0.28 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 2 3 4 8 10 rings 6 2 3 5 6 7 11 rings 6 5 7 9 14 16 18 rings 6 9 14 15 19 20 21 rings 29 8 8 0 1 1 0 0 1 1