PC-Compounds ::= { { id { id cid 6971 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 13, 13, 13 }, aid2 { 12, 22, 11, 12, 5, 11, 16, 6, 7, 8, 12, 9, 14, 10, 15, 10, 17, 18, 13, 19, 20, 21 }, order { single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -25012, 10, -4 }, { 30326, 10, -4 }, { -5525, 10, -4 }, { 12658, 10, -4 }, { 1199, 10, -4 }, { -11532, 10, -4 }, { 2637, 10, -4 }, { -22824, 10, -4 }, { -8654, 10, -4 }, { -21384, 10, -4 }, { 26036, 10, -4 }, { -13392, 10, -4 }, { 35466, 10, -4 }, { 12098, 10, -4 }, { -32877, 10, -4 }, { 11073, 10, -4 }, { -755, 10, -3 }, { -30172, 10, -4 }, { 33781, 10, -4 }, { 45812, 10, -4 }, { 33814, 10, -4 }, { -2619, 10, -3 } }, y { { -20569, 10, -4 }, { 10917, 10, -4 }, { -24998, 10, -4 }, { -4675, 10, -4 }, { 3326, 10, -4 }, { -2365, 10, -4 }, { 17201, 10, -4 }, { 582, 10, -3 }, { 25385, 10, -4 }, { 19695, 10, -4 }, { -574, 10, -4 }, { -16822, 10, -4 }, { -12342, 10, -4 }, { 22408, 10, -4 }, { 171, 10, -3 }, { -14718, 10, -4 }, { 36192, 10, -4 }, { 26071, 10, -4 }, { -18253, 10, -4 }, { -8802, 10, -4 }, { -18597, 10, -4 }, { -30308, 10, -4 } }, z { { 553, 10, -3 }, { 711, 10, -4 }, { -5298, 10, -4 }, { 224, 10, -4 }, { -55, 10, -4 }, { -392, 10, -4 }, { -5, 10, -4 }, { -681, 10, -4 }, { -292, 10, -4 }, { -63, 10, -3 }, { 562, 10, -4 }, { -46, 10, -3 }, { 786, 10, -4 }, { 241, 10, -4 }, { -1087, 10, -4 }, { 2, 10, -2 }, { -263, 10, -4 }, { -887, 10, -4 }, { 9831, 10, -4 }, { 725, 10, -4 }, { -8032, 10, -4 }, { 5446, 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 "00001B3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 415978, 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 { 30504, 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 { "10967382 1 17978791207752989108", "12716758 59 18339917121899084048", "13024252 1 14562823101079747805", "13380535 76 18123746452772079199", "15669948 3 18409727353135747214", "16945 1 18265335014598334984", "193761 8 18122342647317968421", "20510252 161 18200591376351469096", "20645476 183 17896905178222286486", "20711985 365 18410011031240783142", "20871998 184 18343586260783364255", "20871998 22 18194410119521980539", "2334 1 18338797934967959692", "23402539 116 18270103622582731269", "23526114 1 17185594057667678564", "23552423 10 18188492513718701804", "23559900 14 18127411147642074910", "2748010 2 18411979199666493645", "54173680 148 18409450288610577067", "5706482 22 18122894344145344403", "6333449 129 18411696565185957872", "7364860 26 17476360981543644761", "81228 2 18337381729579093441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24494, 10, -2 }, { 445, 10, -2 }, { 279, 10, -2 }, { 62, 10, -2 }, { 436, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -23, 10, -2 }, { -165, 10, -2 }, { 4, 10, -2 }, { -6, 10, -2 }, { 6, 10, -2 }, { 18, 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 { 512259, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1377, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, 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 -0.65", "10 -0.15", "11 0.57", "12 0.63", "13 0.06", "14 0.15", "15 0.15", "16 0.37", "17 0.15", "18 0.15", "2 -0.57", "22 0.5", "3 -0.57", "4 -0.55", "5 0.12", "6 0.09", "7 -0.15", "8 -0.15", "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 { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 1 3 12 anion", "6 5 6 7 8 9 10 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 } } }