PC-Compounds ::= { { id { id cid 54186476 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 6, 9, 11, 20, 10, 15, 31, 7, 9, 7, 12, 13, 10, 11, 14, 10, 17, 15, 21, 16, 22, 18, 23, 16, 24, 19, 25, 19, 26, 27, 28, 29, 30 }, order { single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 14648, 10, -4 }, { -37422, 10, -4 }, { -15038, 10, -4 }, { 62907, 10, -4 }, { 7725, 10, -4 }, { 27242, 10, -4 }, { 21579, 10, -4 }, { -21549, 10, -4 }, { 3066, 10, -4 }, { -10839, 10, -4 }, { -34296, 10, -4 }, { 41133, 10, -4 }, { 30145, 10, -4 }, { -18556, 10, -4 }, { 49386, 10, -4 }, { 43984, 10, -4 }, { -4405, 10, -3 }, { -2831, 10, -3 }, { -41058, 10, -4 }, { -50695, 10, -4 }, { 45311, 10, -4 }, { 2603, 10, -3 }, { -8796, 10, -4 }, { 50507, 10, -4 }, { -54158, 10, -4 }, { -25998, 10, -4 }, { -48649, 10, -4 }, { -51415, 10, -4 }, { -58126, 10, -4 }, { -52766, 10, -4 }, { 64952, 10, -4 } }, y { { -16931, 10, -4 }, { -1412, 10, -3 }, { -21427, 10, -4 }, { 488, 10, -4 }, { 3481, 10, -4 }, { -6849, 10, -4 }, { 3599, 10, -4 }, { 993, 10, -4 }, { -6811, 10, -4 }, { -9659, 10, -4 }, { -1751, 10, -4 }, { -8093, 10, -4 }, { 13128, 10, -4 }, { 1371, 10, -3 }, { 1468, 10, -4 }, { 1195, 10, -3 }, { 8218, 10, -4 }, { 23681, 10, -4 }, { 20936, 10, -4 }, { -16012, 10, -4 }, { -16295, 10, -4 }, { 21355, 10, -4 }, { 16097, 10, -4 }, { 1933, 10, -3 }, { 6833, 10, -4 }, { 33569, 10, -4 }, { 28705, 10, -4 }, { -26388, 10, -4 }, { -1478, 10, -3 }, { -9663, 10, -4 }, { -7344, 10, -4 } }, z { { -9532, 10, -4 }, { 6743, 10, -4 }, { -4422, 10, -4 }, { -533, 10, -4 }, { 4632, 10, -4 }, { -3447, 10, -4 }, { 3918, 10, -4 }, { -3008, 10, -4 }, { -205, 10, -3 }, { -3186, 10, -4 }, { 1945, 10, -4 }, { -5076, 10, -4 }, { 9851, 10, -4 }, { -7897, 10, -4 }, { 898, 10, -4 }, { 8268, 10, -4 }, { 2008, 10, -4 }, { -7834, 10, -4 }, { -2882, 10, -4 }, { 11603, 10, -4 }, { -10843, 10, -4 }, { 15629, 10, -4 }, { -12022, 10, -4 }, { 12869, 10, -4 }, { 5685, 10, -4 }, { -11688, 10, -4 }, { -285, 10, -3 }, { 15027, 10, -4 }, { 365, 10, -3 }, { 20285, 10, -4 }, { -5927, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033AD1EC00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63162, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35604, 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 { "10 15 18338507655936430120", "10319926 262 18335127662539777410", "10366900 7 17676768755316284697", "10608611 8 18341608196399426381", "10646746 165 18409165481013414900", "11132069 177 18187088313206260101", "11370993 144 18129114324948300761", "11595378 159 17530954744582439792", "12107183 9 17319841764671462424", "12236239 1 16660082213279419454", "12403259 415 18201997763803721480", "12507560 40 18411702066944177119", "12596602 18 17022903492793481128", "13214271 11 18410008832518117293", "13402501 40 18341609296075000153", "13675066 3 18413108372596917550", "14341114 176 18334581191821858840", "15042514 8 18192715768315564795", "15099037 37 18261112993675548347", "15196674 1 18412824655599747214", "15219456 202 18343582919230125670", "16988056 13 14291423722572464589", "17844677 252 18335709364067302320", "18186145 218 17632853153233787000", "19433438 28 18410572911620721488", "19784866 170 18408886213575950389", "200 152 15913325780399175208", "20645477 56 18343299279753454118", "20645477 70 17346606227513602718", "21033648 29 18201144507951467192", "21065199 12 18408885118127428203", "21279426 13 18198347260830167438", "22122407 14 16701476640612720195", "2297311 6 18335148604188090125", "23402539 116 17967811660747631439", "23402655 69 17774997943083976836", "23557571 272 18335993016354613525", "23559900 14 18191030006114345638", "23845131 108 17616264585626714097", "350125 39 18340210790098173677", "3545911 37 18411700954552896133", "4214541 1 18411417306417581792", "5104073 3 18337952290214596290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39285, 10, -2 }, { 1191, 10, -2 }, { 213, 10, -2 }, { 96, 10, -2 }, { 603, 10, -2 }, { 21, 10, -2 }, { 6, 10, -2 }, { 154, 10, -2 }, { 223, 10, -2 }, { -218, 10, -2 }, { -22, 10, -2 }, { -19, 10, -2 }, { -3, 10, -2 }, { 183, 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 { 856176, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2157, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 8, 39, 34, 10, 7, 33, 25, 3, 32, 31, 5, 9, 41, 15, 16, 28, 4, 20, 38, 11, 29, 36, 2, 37, 35, 40, 21, 12, 17, 14, 24, 13, 23, 19, 18, 30, 27, 1, 22, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.57", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "31 0.45", "4 -0.53", "5 -0.57", "6 0.04", "7 0.23", "8 0.09", "9 0.29" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 5 6 7 9 rings", "6 6 7 12 13 15 16 rings", "6 8 11 14 17 18 19 rings" } } }, count { heavy-atom 20, 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 5 } } }