PC-Compounds ::= { { id { id cid 57416895 }, 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 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 27, 15, 13, 15, 16, 15, 17, 16, 17, 17, 28, 29, 11, 13, 18, 12, 19, 14, 21, 20, 22, 23, 26 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 13, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 12, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 10, below 20, parity clockwise, 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 }, conformers { { x { { 1451, 10, -3 }, { 19819, 10, -4 }, { 13802, 10, -4 }, { 34142, 10, -4 }, { -19203, 10, -4 }, { -7165, 10, -4 }, { -30926, 10, -4 }, { -19189, 10, -4 }, { -42733, 10, -4 }, { 11988, 10, -4 }, { 21197, 10, -4 }, { 25766, 10, -4 }, { 5735, 10, -4 }, { 30332, 10, -4 }, { -19127, 10, -4 }, { -8088, 10, -4 }, { -3086, 10, -3 }, { 4602, 10, -4 }, { 297, 10, -2 }, { 4837, 10, -4 }, { 33664, 10, -4 }, { 22353, 10, -4 }, { 38922, 10, -4 }, { 13737, 10, -4 }, { 10637, 10, -4 }, { 1204, 10, -4 }, { 37115, 10, -4 }, { -42922, 10, -4 }, { -5163, 10, -3 } }, y { { -974, 10, -4 }, { 26444, 10, -4 }, { -5645, 10, -4 }, { -20653, 10, -4 }, { 22244, 10, -4 }, { 3436, 10, -4 }, { 387, 10, -3 }, { -15698, 10, -4 }, { -15, 10, -1 }, { 15011, 10, -4 }, { 3898, 10, -4 }, { -2062, 10, -4 }, { 9312, 10, -4 }, { -16527, 10, -4 }, { 10532, 10, -4 }, { -962, 10, -3 }, { -8568, 10, -4 }, { 17974, 10, -4 }, { 7295, 10, -4 }, { 16927, 10, -4 }, { 4137, 10, -4 }, { -23236, 10, -4 }, { -1762, 10, -3 }, { 33276, 10, -4 }, { -1196, 10, -4 }, { -15244, 10, -4 }, { -29887, 10, -4 }, { -2464, 10, -3 }, { -10282, 10, -4 } }, z { { -10456, 10, -4 }, { 3791, 10, -4 }, { 19202, 10, -4 }, { -14026, 10, -4 }, { -8837, 10, -4 }, { -3191, 10, -4 }, { -2423, 10, -4 }, { 3492, 10, -4 }, { 4159, 10, -4 }, { 7099, 10, -4 }, { 1169, 10, -3 }, { -1571, 10, -4 }, { -5594, 10, -4 }, { -1, 10, -1 }, { -5039, 10, -4 }, { 1088, 10, -4 }, { 1617, 10, -4 }, { 1462, 10, -3 }, { 17685, 10, -4 }, { -1342, 10, -3 }, { -6005, 10, -4 }, { 2296, 10, -4 }, { 5694, 10, -4 }, { 489, 10, -4 }, { 27248, 10, -4 }, { 2137, 10, -4 }, { -13353, 10, -4 }, { 7301, 10, -4 }, { 2964, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C1CBF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 511888, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60951, 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 { "12382932 28 17900253410240618833", "12524768 44 18192987334459026637", "12932764 1 17346593123040653461", "13134695 92 17131258070140254368", "14252887 29 18191313886567900763", "14648413 74 18412538829911271664", "15219456 202 18342451569104859696", "16752209 62 17968085392420585767", "16945 1 18262223435409653729", "17804303 29 18337395950352940943", "17990270 104 18412256259696457200", "19049666 15 18270390573436963696", "20645477 70 18338506556208485207", "20715346 28 18271791407111698848", "20871999 31 18263093127917302974", "21524375 3 17687172506538672816", "22802520 49 18410855456007378293", "232386 152 17896297165603819010", "23526113 38 18056466258500550630", "23559900 14 18410006632978111404", "2748010 2 18262504975074877949", "31174 14 18200874092668238233", "3286 77 17346876771619053419", "6049 1 18411415098783474549", "7364860 26 18340770467624171044", "74978 22 18335693893421009245", "8030462 33 17240197725085330305", "81228 2 18113897187104844693" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 582, 10, -2 }, { 224, 10, -2 }, { 113, 10, -2 }, { 301, 10, -2 }, { 6, 10, -1 }, { -21, 10, -2 }, { -299, 10, -2 }, { 24, 10, -2 }, { -6, 10, -1 }, { 25, 10, -2 }, { -74, 10, -2 }, { -12, 10, -2 }, { 122, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 636418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1668, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 21, 19, 11, 20, 10, 16, 17, 18, 12, 9, 15, 13, 7, 3, 2, 5, 4, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.45", "17 0.71", "2 -0.68", "24 0.4", "25 0.4", "26 0.06", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.42", "7 -0.66", "8 -0.66", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }