PC-Compounds ::= { { id { id cid 24728635 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 13, 7, 16, 10, 17, 12, 31, 32, 6, 7, 8, 12, 18, 19, 11, 10, 20, 10, 11, 21, 22, 23, 14, 24, 25, 15, 26, 27, 28, 29, 30, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 25398, 10, -4 }, { -17231, 10, -4 }, { 7516, 10, -4 }, { -55819, 10, -4 }, { -18006, 10, -4 }, { -32162, 10, -4 }, { -11153, 10, -4 }, { -11632, 10, -4 }, { 8447, 10, -4 }, { 1594, 10, -4 }, { 2073, 10, -4 }, { -4201, 10, -3 }, { 33716, 10, -4 }, { 48647, 10, -4 }, { 55766, 10, -4 }, { -949, 10, -3 }, { 14347, 10, -4 }, { -34714, 10, -4 }, { -33239, 10, -4 }, { -16918, 10, -4 }, { 7745, 10, -4 }, { -40946, 10, -4 }, { -39881, 10, -4 }, { 29385, 10, -4 }, { 32071, 10, -4 }, { 50328, 10, -4 }, { 53155, 10, -4 }, { 66466, 10, -4 }, { 51786, 10, -4 }, { 54608, 10, -4 }, { -62026, 10, -4 }, { -57039, 10, -4 }, { -15877, 10, -4 }, { -845, 10, -4 }, { -6692, 10, -4 }, { 21741, 10, -4 }, { 7172, 10, -4 }, { 1953, 10, -3 } }, y { { 3773, 10, -4 }, { -2151, 10, -3 }, { 27479, 10, -4 }, { -607, 10, -4 }, { 239, 10, -3 }, { 2001, 10, -4 }, { -939, 10, -3 }, { 14716, 10, -4 }, { 348, 10, -3 }, { 1526, 10, -3 }, { -8845, 10, -4 }, { -504, 10, -4 }, { -5881, 10, -4 }, { -693, 10, -3 }, { -14974, 10, -4 }, { -33036, 10, -4 }, { 32578, 10, -4 }, { 11431, 10, -4 }, { -5758, 10, -4 }, { 23945, 10, -4 }, { -17722, 10, -4 }, { 7325, 10, -4 }, { -1006, 10, -3 }, { -15922, 10, -4 }, { -1008, 10, -4 }, { -11776, 10, -4 }, { 3058, 10, -4 }, { -15631, 10, -4 }, { -25156, 10, -4 }, { -10268, 10, -4 }, { -2829, 10, -4 }, { -8048, 10, -4 }, { -41771, 10, -4 }, { -34119, 10, -4 }, { -3317, 10, -3 }, { 25439, 10, -4 }, { 34997, 10, -4 }, { 41751, 10, -4 } }, z { { -11287, 10, -4 }, { 1539, 10, -4 }, { -3926, 10, -4 }, { 1105, 10, -4 }, { 3168, 10, -4 }, { 7896, 10, -4 }, { 195, 10, -4 }, { 1746, 10, -4 }, { -5623, 10, -4 }, { -265, 10, -3 }, { -4199, 10, -4 }, { -3604, 10, -4 }, { 1624, 10, -4 }, { -1272, 10, -4 }, { 9505, 10, -4 }, { -1717, 10, -4 }, { 7501, 10, -4 }, { 12916, 10, -4 }, { 15592, 10, -4 }, { 4015, 10, -4 }, { -678, 10, -3 }, { -11202, 10, -4 }, { -8524, 10, -4 }, { 2109, 10, -4 }, { 11296, 10, -4 }, { -10968, 10, -4 }, { -1759, 10, -4 }, { 7296, 10, -4 }, { 10078, 10, -4 }, { 19322, 10, -4 }, { -6668, 10, -4 }, { 7961, 10, -4 }, { -31, 10, -4 }, { 4923, 10, -4 }, { -12307, 10, -4 }, { 11259, 10, -4 }, { 15406, 10, -4 }, { 4577, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0179543B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 519625, 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 { 30446, 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 { "1100329 8 18410574028154274595", "11578080 2 17751056180996228884", "11680986 33 18196372739060999561", "12403260 363 18413389856543708677", "124424 183 18113905965695711635", "12507560 14 18413952784441869516", "12715332 25 18341332270984945783", "13140716 1 18268720583052377299", "13551218 46 18264486183575791122", "13690532 89 18409169909108755861", "13862211 1 18410009923092033855", "14115302 16 18187093883324980678", "14466204 15 18268153059075408609", "14911166 2 18339655511293836653", "15048467 5 13183019601564898091", "15099037 51 18408324384667139183", "16945 1 18270422558248288621", "20028762 73 18130787910559066551", "20510252 161 18126566717783654576", "20600515 1 18272380754208681320", "21029758 11 18342458123177740469", "21501502 16 18125165093528825861", "21650355 55 18411412891760790264", "2297311 6 18270691849162306078", "2334 1 17836940257916587397", "23366157 5 17972882737620001484", "23402539 116 18271800190372437127", "23557571 272 18058742295337063172", "23558518 356 17975134558787203639", "23559900 14 18271245036212133480", "2748010 2 17979094694626996157", "335352 9 18410293614429774407", "34934 24 18338238296777494572", "4340502 62 15267341812159079694", "43471831 8 18119815707440881802", "5104073 3 18198919187365282715", "58807428 26 18051144592051946226", "69474 34 18272081713053087728", "74978 22 18267309913733573111", "81228 2 17914080632391090704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33698, 10, -2 }, { 899, 10, -2 }, { 304, 10, -2 }, { 89, 10, -2 }, { 305, 10, -2 }, { 55, 10, -2 }, { -2, 10, -2 }, { -385, 10, -2 }, { 176, 10, -2 }, { 6, 10, -1 }, { 36, 10, -2 }, { 47, 10, -2 }, { 9, 10, -2 }, { -44, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 659539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2064, 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 "2012.02.08" }, value ivec { 1, 66, 38, 28, 58, 73, 14, 71, 64, 41, 42, 65, 5, 77, 17, 72, 34, 54, 48, 70, 62, 39, 74, 51, 75, 16, 9, 67, 2, 50, 79, 81, 3, 76, 26, 80, 40, 33, 37, 20, 53, 60, 31, 61, 56, 68, 4, 55, 32, 8, 44, 59, 63, 27, 45, 78, 46, 10, 29, 43, 24, 23, 57, 22, 13, 15, 69, 35, 12, 25, 30, 36, 21, 19, 47, 6, 52, 49, 7, 11, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.33", "10 0.08", "11 -0.15", "12 0.27", "13 0.23", "16 0.28", "17 0.28", "2 -0.36", "20 0.15", "21 0.15", "3 -0.36", "31 0.36", "32 0.36", "4 -0.99", "5 -0.14", "6 0.14", "7 0.08", "8 -0.15", "9 0.1" } }, { 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 { 7, 10, 0 } }, { 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 { "6", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }