PC-Compound ::= { id { id cid 647 }, 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 }, element { p, p, o, o, o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 5, 7, 8, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 3, 4, 5, 6, 4, 7, 8, 9, 10, 24, 25, 26, 12, 15, 16, 12, 13, 14, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, 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, 23, 24, 25, 26 }, conformers { { x { { -13319, 10, -4 }, { -18905, 10, -4 }, { 2358, 10, -4 }, { -17864, 10, -4 }, { -13537, 10, -4 }, { -21724, 10, -4 }, { -25672, 10, -4 }, { -30779, 10, -4 }, { -5977, 10, -4 }, { 11344, 10, -4 }, { 32966, 10, -4 }, { 25169, 10, -4 }, { 46708, 10, -4 }, { 29231, 10, -4 }, { 7762, 10, -4 }, { 11377, 10, -4 }, { 29138, 10, -4 }, { 47453, 10, -4 }, { 54304, 10, -4 }, { 49119, 10, -4 }, { 29156, 10, -4 }, { 19426, 10, -4 }, { 36556, 10, -4 }, { -12476, 10, -4 }, { -26606, 10, -4 }, { -32805, 10, -4 } }, y { { 14984, 10, -4 }, { -13896, 10, -4 }, { 1303, 10, -3 }, { 946, 10, -4 }, { 25218, 10, -4 }, { 19301, 10, -4 }, { -22476, 10, -4 }, { -12505, 10, -4 }, { -19374, 10, -4 }, { 8953, 10, -4 }, { -307, 10, -3 }, { 7873, 10, -4 }, { -2149, 10, -4 }, { -16835, 10, -4 }, { -342, 10, -4 }, { 16563, 10, -4 }, { 17274, 10, -4 }, { -879, 10, -3 }, { -5106, 10, -4 }, { 7988, 10, -4 }, { -23803, 10, -4 }, { -17364, 10, -4 }, { -20398, 10, -4 }, { 3482, 10, -3 }, { -3218, 10, -3 }, { -20136, 10, -4 } }, z { { 641, 10, -4 }, { 344, 10, -4 }, { 401, 10, -3 }, { -5964, 10, -4 }, { -11888, 10, -4 }, { 12307, 10, -4 }, { -11565, 10, -4 }, { 11221, 10, -4 }, { 5627, 10, -4 }, { -624, 10, -3 }, { 25, 10, -3 }, { -615, 10, -4 }, { 6347, 10, -4 }, { -4476, 10, -4 }, { -10673, 10, -4 }, { -14115, 10, -4 }, { 3204, 10, -4 }, { 15022, 10, -4 }, { -964, 10, -4 }, { 9717, 10, -4 }, { 3972, 10, -4 }, { -9232, 10, -4 }, { -11797, 10, -4 }, { -10186, 10, -4 }, { -10488, 10, -4 }, { 17042, 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 "0000028700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -364671, 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 { 35569, 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 { "10618630 7 18335987578878725794", "12500047 106 18194390109707341236", "14577589 140 17896885348448230612", "20201158 50 18336824298954345190", "20711985 344 18188470441966157069", "20871998 184 18341900670739812021", "21501502 16 18410299150727462720", "23402539 116 18339915012859489407", "23500284 5 18338242664426736771", "257057 1 17983567800018323895", "3086196 2 18271800250607519496", "81228 2 18408324410178506105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25473, 10, -2 }, { 651, 10, -2 }, { 262, 10, -2 }, { 103, 10, -2 }, { 647, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { 205, 10, -2 }, { -106, 10, -2 }, { -226, 10, -2 }, { 35, 10, -2 }, { -57, 10, -2 }, { -8, 10, -2 }, { -6, 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 { 454857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1658, 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 "2012.02.08" }, value ivec { 3, 49, 53, 43, 4, 12, 19, 32, 45, 7, 37, 50, 51, 42, 9, 38, 41, 52, 10, 54, 20, 29, 11, 23, 30, 57, 14, 18, 44, 16, 22, 47, 33, 5, 24, 21, 31, 8, 46, 2, 27, 17, 34, 35, 1, 56, 28, 55, 13, 48, 26, 40, 15, 25, 39, 36, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 1.51", "10 0.42", "11 -0.28", "12 -0.29", "13 0.14", "14 0.14", "17 0.15", "2 1.51", "24 0.5", "25 0.5", "26 0.5", "3 -0.55", "4 -0.54", "5 -0.77", "6 -0.7", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 13 14 hydrophobe", "4 2 7 8 9 anion" } } }, count { heavy-atom 14, 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 1 } }