PC-Compounds ::= { { id { id cid 5210 }, atoms { aid { 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 }, element { cl, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 6, 13, 14, 4, 5, 6, 8, 7, 20, 21, 7, 22, 23, 9, 24, 25, 26, 11, 12, 10, 27, 28, 15, 16, 29, 17, 30, 18, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 19, 44, 19, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 3, bottom 9, below 24, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { -52916, 10, -4 }, { 10909, 10, -4 }, { 3181, 10, -4 }, { 7011, 10, -4 }, { 6479, 10, -4 }, { 13051, 10, -4 }, { 3445, 10, -4 }, { -10989, 10, -4 }, { 27399, 10, -4 }, { 38705, 10, -4 }, { -16229, 10, -4 }, { -1901, 10, -3 }, { -2742, 10, -4 }, { 13593, 10, -4 }, { 36549, 10, -4 }, { 39619, 10, -4 }, { -29143, 10, -4 }, { -31923, 10, -4 }, { -3699, 10, -3 }, { 17299, 10, -4 }, { 96, 10, -3 }, { -39, 10, -3 }, { 1642, 10, -3 }, { 11471, 10, -4 }, { 9853, 10, -4 }, { -7032, 10, -4 }, { 28904, 10, -4 }, { 30349, 10, -4 }, { 4821, 10, -3 }, { -10287, 10, -4 }, { -15675, 10, -4 }, { -686, 10, -4 }, { -9359, 10, -4 }, { -6709, 10, -4 }, { 22799, 10, -4 }, { 5243, 10, -4 }, { 15101, 10, -4 }, { 2798, 10, -3 }, { 45359, 10, -4 }, { 35099, 10, -4 }, { 40225, 10, -4 }, { 31626, 10, -4 }, { 4892, 10, -3 }, { -32962, 10, -4 }, { -37934, 10, -4 } }, y { { 12704, 10, -4 }, { 10916, 10, -4 }, { -10166, 10, -4 }, { -19615, 10, -4 }, { -21807, 10, -4 }, { 143, 10, -3 }, { -31325, 10, -4 }, { -4412, 10, -4 }, { -4179, 10, -4 }, { 6114, 10, -4 }, { 1185, 10, -4 }, { -4597, 10, -4 }, { 16146, 10, -4 }, { 4557, 10, -4 }, { 1354, 10, -3 }, { 16182, 10, -4 }, { 6455, 10, -4 }, { 672, 10, -4 }, { 6201, 10, -4 }, { -20943, 10, -4 }, { -20157, 10, -4 }, { -23021, 10, -4 }, { -23658, 10, -4 }, { 6492, 10, -4 }, { -40151, 10, -4 }, { -34504, 10, -4 }, { -10896, 10, -4 }, { -10022, 10, -4 }, { 656, 10, -4 }, { 1425, 10, -4 }, { -8846, 10, -4 }, { 26521, 10, -4 }, { 1401, 10, -3 }, { 19208, 10, -4 }, { -1178, 10, -4 }, { -934, 10, -4 }, { 12798, 10, -4 }, { 20341, 10, -4 }, { 19622, 10, -4 }, { 6548, 10, -4 }, { 11239, 10, -4 }, { 23623, 10, -4 }, { 2191, 10, -3 }, { 1072, 10, -3 }, { 392, 10, -4 } }, z { { 2392, 10, -4 }, { -8074, 10, -4 }, { 1398, 10, -4 }, { -10183, 10, -4 }, { 10972, 10, -4 }, { 2849, 10, -4 }, { -788, 10, -4 }, { 1639, 10, -4 }, { 2725, 10, -4 }, { 4796, 10, -4 }, { 13403, 10, -4 }, { -9889, 10, -4 }, { -7697, 10, -4 }, { -20968, 10, -4 }, { 18018, 10, -4 }, { -6675, 10, -4 }, { 13635, 10, -4 }, { -9658, 10, -4 }, { 2105, 10, -4 }, { -13548, 10, -4 }, { -19266, 10, -4 }, { 19436, 10, -4 }, { 14994, 10, -4 }, { 12448, 10, -4 }, { -1536, 10, -4 }, { -1357, 10, -4 }, { 11188, 10, -4 }, { -5967, 10, -4 }, { 5381, 10, -4 }, { 22504, 10, -4 }, { -19283, 10, -4 }, { -11024, 10, -4 }, { -16096, 10, -4 }, { 1999, 10, -4 }, { -21974, 10, -4 }, { -25339, 10, -4 }, { -28097, 10, -4 }, { 1766, 10, -3 }, { 20363, 10, -4 }, { 26319, 10, -4 }, { -16402, 10, -4 }, { -6676, 10, -4 }, { -5605, 10, -4 }, { 22874, 10, -4 }, { -1871, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000145A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1274451, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10382601 240 18262805047032906139", "10863032 1 16989129750930579534", "10948715 1 17918268779201751838", "11543360 7 15841266051414581768", "11640471 11 18202285779820275961", "11961588 58 16056295294417789161", "12119455 92 18334285474918009730", "12236239 1 18130784534639924269", "12251169 10 16370730356747545833", "12491281 212 17988646336916174730", "12553582 1 8358264722016739144", "12592029 89 18187358831177995379", "12633257 1 16732988630505266641", "12788726 201 17688024632329199290", "12892183 10 15430307036303498860", "13140716 1 18114466780887194337", "13172582 1 18186803616650409006", "14115302 16 13551489042003162481", "14178342 30 18336273400889822003", "14787075 74 17773025582812286179", "15061688 2 18201434813438648480", "15309172 13 18334011717986973818", "15342168 16 18335987544466376517", "15375358 24 17894910690205304765", "15775835 57 18343581841325177025", "16945 1 17313097553530528342", "17804303 29 14201393863626950489", "1813 80 17482560689516428326", "18186145 218 18272653454556338476", "19765921 60 18201715154665526827", "204376 136 18408605889439569491", "20511035 2 17532949408824799812", "20600515 1 15647345121784490053", "21296965 67 8646775495060838722", "21452121 103 18267297638637926443", "21524375 3 18343862216975142730", "22182313 1 17825376388978880863", "23184049 59 18187079555472277890", "23402539 116 17703500077668457692", "23419403 2 17244399921067229126", "23493267 7 16558746815359531583", "23557571 272 17488183884064387863", "23559900 14 16081929209765871746", "2748010 2 18191893234274363346", "296302 2 18409448072818779009", "298252 57 16630239290227090862", "3250762 1 17612858310701892108", "3323516 105 11959721668793665929", "4072396 5 17967802830310779609", "4340502 62 18410018724118190715", "474 4 18412830191654622161", "58807428 26 18262224582435252874", "633830 44 17988918994198575596", "7364860 26 18057044609906469527", "81228 2 15595876230437079885", "81539 233 18409167675573001951", "84936 182 18130506310341728944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3879, 10, -1 }, { 738, 10, -2 }, { 227, 10, -2 }, { 154, 10, -2 }, { 396, 10, -2 }, { 179, 10, -2 }, { -9, 10, -2 }, { -537, 10, -2 }, { 147, 10, -2 }, { -104, 10, -2 }, { 3, 10, -2 }, { -5, 10, -1 }, { -28, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 802229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2246, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.18", "11 -0.15", "12 -0.15", "13 0.27", "14 0.27", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.81", "3 0.11", "30 0.15", "31 0.15", "44 0.15", "45 0.15", "6 0.27", "8 -0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 2 cation", "3 10 15 16 hydrophobe", "4 3 4 5 7 rings", "6 8 11 12 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }