PC-Compounds ::= { { id { id cid 66489896 }, 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 { 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18 }, aid2 { 13, 15, 31, 4, 11, 13, 5, 6, 7, 10, 8, 19, 20, 9, 21, 22, 9, 23, 24, 25, 26, 11, 14, 12, 15, 16, 17, 18, 27, 17, 18, 28, 29, 30 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, 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 { { -841, 10, -4 }, { 4103, 10, -3 }, { -858, 10, -4 }, { -14246, 10, -4 }, { -15456, 10, -4 }, { -25628, 10, -4 }, { -28675, 10, -4 }, { -38814, 10, -4 }, { -4, 10, 0 }, { -2371, 10, -4 }, { 6339, 10, -4 }, { 20241, 10, -4 }, { 5576, 10, -4 }, { 3162, 10, -4 }, { 27278, 10, -4 }, { 25592, 10, -4 }, { 20526, 10, -4 }, { 17144, 10, -4 }, { -24083, 10, -4 }, { -2635, 10, -3 }, { -2858, 10, -3 }, { -30568, 10, -4 }, { -39432, 10, -4 }, { -47265, 10, -4 }, { -3972, 10, -3 }, { -49675, 10, -4 }, { -3194, 10, -4 }, { 36352, 10, -4 }, { 25778, 10, -4 }, { 21468, 10, -4 }, { 44512, 10, -4 } }, y { { 31224, 10, -4 }, { 77, 10, -2 }, { 8446, 10, -4 }, { 5269, 10, -4 }, { -856, 10, -3 }, { 1492, 10, -3 }, { -15463, 10, -4 }, { 7692, 10, -4 }, { -5862, 10, -4 }, { -14104, 10, -4 }, { -3328, 10, -4 }, { -4426, 10, -4 }, { 20853, 10, -4 }, { -2705, 10, -3 }, { 8398, 10, -4 }, { -17317, 10, -4 }, { 20068, 10, -4 }, { -28462, 10, -4 }, { 22976, 10, -4 }, { 19435, 10, -4 }, { -2406, 10, -3 }, { -19276, 10, -4 }, { 6033, 10, -4 }, { 14118, 10, -4 }, { -4203, 10, -4 }, { -10469, 10, -4 }, { -35855, 10, -4 }, { -1885, 10, -3 }, { 29566, 10, -4 }, { -38439, 10, -4 }, { 16783, 10, -4 } }, z { { -472, 10, -4 }, { -14, 10, -3 }, { 32, 10, -4 }, { 211, 10, -4 }, { 14, 10, -3 }, { 71, 10, -4 }, { 25, 10, -3 }, { 3379, 10, -4 }, { -3785, 10, -4 }, { 176, 10, -4 }, { 103, 10, -4 }, { 46, 10, -4 }, { -242, 10, -4 }, { 25, 10, -3 }, { -117, 10, -4 }, { 125, 10, -4 }, { -259, 10, -4 }, { 231, 10, -4 }, { 7325, 10, -4 }, { -9895, 10, -4 }, { -6543, 10, -4 }, { 10358, 10, -4 }, { 14214, 10, -4 }, { 662, 10, -4 }, { -14632, 10, -4 }, { -1495, 10, -4 }, { 317, 10, -4 }, { 93, 10, -4 }, { -401, 10, -4 }, { 288, 10, -4 }, { -26, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F68E2800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 394339, 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 { 30758, 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 { "10411042 1 17473826122211860867", "10608611 8 18336262341169556581", "10967382 1 18410575093348075979", "10980938 120 18409730646848058075", "11132069 177 18409724062694919937", "11471102 20 18410288099628495015", "11578080 2 16952805043840097390", "116883 192 17981325590671386359", "12553582 1 18050288063893911395", "13132413 78 18413672396318790085", "13140716 1 18338235946945093595", "13380535 76 18335982064072314962", "138480 1 18338798884366839086", "13897977 150 18409728469589854319", "14178342 30 18341319076544394577", "14251717 144 18410569608891214391", "14790565 3 18265626540200211596", "15196674 1 18410856542459933379", "15442244 35 18196092144837135427", "15536298 74 18271807891349239670", "16945 1 18194405712795675567", "193761 8 18050285860591097036", "19591789 44 18338519758668784534", "20510252 161 17838623610192416945", "20645477 70 18340200791999955863", "20739085 24 17977978720616889201", "20905425 154 18269558243203231356", "21267235 1 18339652135265288999", "21421861 104 17970907748031286386", "21501502 16 18339641148939074627", "221490 88 18408893914489878547", "23184049 29 17977380543024999714", "2334 1 18410575097553456938", "23402539 116 18271799181440205374", "23419403 2 15882562406905215276", "23463225 33 18409165484986505354", "23557571 272 17481147796106301774", "23559900 14 18124306104713265818", "238 59 17829844941942044365", "25 1 18335417997527454567", "2748010 2 18410855447327792486", "335352 9 17978510832409212949", "34934 24 18411974741785793975", "352729 6 17833834145984189195", "5104073 3 18410576150437578435", "528886 8 18411132562912600344", "53812653 166 18341611546563640128", "54173680 148 16969141441360816186", "589210 1 17977944588194925580", "7364860 26 18341050722518965790", "7832392 63 18341051809530449729", "81228 2 17548139926625148019", "9709674 26 18410015433725283919" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35371, 10, -2 }, { 574, 10, -2 }, { 317, 10, -2 }, { 62, 10, -2 }, { 26, 10, -1 }, { 6, 10, -2 }, { 0, 10, 0 }, { -31, 10, -2 }, { -5, 10, -2 }, { -131, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { 3, 10, -2 }, { -13, 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 { 803678, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.57", "11 -0.15", "12 0.03", "13 0.56", "14 -0.15", "15 0.05", "16 -0.15", "17 -0.14", "18 -0.15", "2 -0.53", "27 0.15", "28 0.15", "29 0.15", "3 0.29", "30 0.15", "31 0.45", "4 -0.33", "5 -0.18", "6 0.18", "7 0.18" } }, { 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 { 8, 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 { "6", "1 1 acceptor", "1 2 donor", "5 3 4 5 10 11 rings", "6 10 11 12 14 16 18 rings", "6 3 11 12 13 15 17 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 18, 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 } } }