PC-Compounds ::= { { id { id cid 4021 }, 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 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 6, 3, 6, 7, 5, 5, 6, 14, 15, 8, 9, 10, 16, 17, 18, 11, 19, 12, 20, 13, 21, 13, 22, 23 }, order { double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 7891, 10, -4 }, { 5753, 10, -4 }, { 14227, 10, -4 }, { 27046, 10, -4 }, { 26316, 10, -4 }, { 1248, 10, -3 }, { -8057, 10, -4 }, { 38531, 10, -4 }, { -15974, 10, -4 }, { -14238, 10, -4 }, { -29876, 10, -4 }, { -2814, 10, -3 }, { -35959, 10, -4 }, { 3199, 10, -3 }, { 3193, 10, -3 }, { 44428, 10, -4 }, { 35817, 10, -4 }, { 44516, 10, -4 }, { -11709, 10, -4 }, { -8364, 10, -4 }, { -35967, 10, -4 }, { -32881, 10, -4 }, { -46782, 10, -4 } }, y { { -23365, 10, -4 }, { -63, 10, -4 }, { 10648, 10, -4 }, { -8635, 10, -4 }, { 607, 10, -3 }, { -12221, 10, -4 }, { 1055, 10, -4 }, { 14448, 10, -4 }, { -9648, 10, -4 }, { 12899, 10, -4 }, { -8523, 10, -4 }, { 14023, 10, -4 }, { 3312, 10, -4 }, { -10741, 10, -4 }, { -13686, 10, -4 }, { 10838, 10, -4 }, { 24899, 10, -4 }, { 13707, 10, -4 }, { -18881, 10, -4 }, { 21364, 10, -4 }, { -16821, 10, -4 }, { 23234, 10, -4 }, { 4196, 10, -4 } }, z { { -3835, 10, -4 }, { 6, 10, -4 }, { 1805, 10, -4 }, { -1342, 10, -4 }, { 1081, 10, -4 }, { -1981, 10, -4 }, { 146, 10, -4 }, { 2509, 10, -4 }, { 4473, 10, -4 }, { -4032, 10, -4 }, { 4617, 10, -4 }, { -3887, 10, -4 }, { 439, 10, -4 }, { -10842, 10, -4 }, { 701, 10, -3 }, { 10974, 10, -4 }, { 4201, 10, -4 }, { -6607, 10, -4 }, { 8264, 10, -4 }, { -7506, 10, -4 }, { 8086, 10, -4 }, { -7149, 10, -4 }, { 573, 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 "00000FB500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 410465, 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 { "10608611 8 18336825295096555597", "107287 299 18130792256453182278", "11132069 177 18261109698924299709", "11471102 20 18341609287431967277", "11543360 7 14836120022125117080", "12932764 1 17604149199241220465", "13214271 11 18335418019276441749", "13380535 76 18408319990704689611", "14144814 61 18408604729961916929", "14325111 11 18410292514559534480", "14648413 74 18194683661572457825", "15219456 202 18409731733611927497", "15775835 57 18130507521543436030", "16945 1 18195530289952733387", "17844478 74 18261123958579479121", "17990270 104 18196372507175132486", "18175812 5 18335140881900260534", "18186145 218 18059867176909375360", "19973954 147 18266743484862150533", "200 152 18060127744196168909", "20201158 50 18338798914326193075", "20279233 1 18334858303375319961", "20528008 55 18408318882940548933", "20645477 70 18201153239862456095", "20871998 184 18338524165526997151", "21501502 16 18338232661553347267", "23402539 116 18115015433284870823", "23402655 69 18270952458855862789", "23463225 33 18333729104917854224", "23559900 14 18265890268561316138", "2748010 2 18409735036373284510", "5104073 3 18408887308792683241", "53812653 166 18343016731188036800", "6333449 129 18408038520397219717", "69090 78 18411132520559156143", "7364860 26 18268991986283591622", "8809292 202 18260838063633365859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2517, 10, -1 }, { 614, 10, -2 }, { 181, 10, -2 }, { 68, 10, -2 }, { 67, 10, -2 }, { 41, 10, -2 }, { -1, 10, -2 }, { -195, 10, -2 }, { -45, 10, -2 }, { 44, 10, -2 }, { 17, 10, -2 }, { -8, 10, -2 }, { 1, 10, -2 }, { 58, 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 { 538445, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1407, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "19 0.15", "2 -0.11", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.51", "4 0.12", "5 0.33", "6 0.57", "7 0.12", "8 0.06", "9 -0.15" } }, { 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 { 14, 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 1 acceptor", "1 3 acceptor", "5 2 3 4 5 6 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 3 } } }