PC-Compounds ::= { { id { id cid 4510 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, o, o, o, o, n, n, n, c, c, c, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value -1 }, { aid 7, value -1 }, { aid 10, value 1 }, { aid 11, value 1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 13, 13, 13, 14, 14, 15, 15 }, aid2 { 10, 13, 11, 14, 12, 15, 10, 10, 11, 12, 11, 12, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { 424, 10, -4 }, { 24896, 10, -4 }, { -15272, 10, -4 }, { -1143, 10, -3 }, { -15454, 10, -4 }, { 33033, 10, -4 }, { -32965, 10, -4 }, { 4689, 10, -3 }, { -3149, 10, -3 }, { -9724, 10, -4 }, { 35993, 10, -4 }, { -2764, 10, -3 }, { 1644, 10, -4 }, { 12787, 10, -4 }, { -11692, 10, -4 }, { 4619, 10, -4 }, { 10315, 10, -4 }, { 13888, 10, -4 }, { -19707, 10, -4 }, { -10471, 10, -4 } }, y { { -13569, 10, -4 }, { -1938, 10, -4 }, { 9543, 10, -4 }, { -26329, 10, -4 }, { -27561, 10, -4 }, { 18382, 10, -4 }, { 15003, 10, -4 }, { 1002, 10, -4 }, { 22897, 10, -4 }, { -2334, 10, -3 }, { 6429, 10, -4 }, { 16465, 10, -4 }, { -4658, 10, -4 }, { 5245, 10, -4 }, { 2429, 10, -4 }, { -10291, 10, -4 }, { 10753, 10, -4 }, { 12205, 10, -4 }, { -4513, 10, -4 }, { 9527, 10, -4 } }, z { { 411, 10, -3 }, { -1771, 10, -4 }, { 2726, 10, -4 }, { -9457, 10, -4 }, { 1244, 10, -3 }, { 1442, 10, -4 }, { -9379, 10, -4 }, { 3197, 10, -4 }, { 11422, 10, -4 }, { 2369, 10, -4 }, { 1229, 10, -4 }, { 1631, 10, -4 }, { -7, 10, -1 }, { -3881, 10, -4 }, { -9077, 10, -4 }, { -15943, 10, -4 }, { 5284, 10, -4 }, { -12291, 10, -4 }, { -11776, 10, -4 }, { -17372, 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 "0000119E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 467463, 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 { 30662, 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 { "11357001 24 18262803002655035339", "122479 349 18343585140029157732", "12932764 1 17241028982199789548", "13380535 76 18342453716778295182", "15502708 68 18119248355113826933", "18186145 218 18198909114976051988", "201361 129 17838345081632180729", "204376 136 18335705996786445085", "20524608 308 18342458179233738262", "21499 59 18339354150682037325", "21524375 3 18341044121196254645", "23402539 116 18270389607554742711", "23500284 214 18343588425626339824", "298252 57 17131823219011397325", "305870 269 18192993708006143909", "474229 33 18410856577595235751", "58734987 24 18339356474032529975", "7364860 26 17693098466052536725", "81228 2 18190750923444779591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24093, 10, -2 }, { 621, 10, -2 }, { 285, 10, -2 }, { 96, 10, -2 }, { 638, 10, -2 }, { 171, 10, -2 }, { -3, 10, -2 }, { -444, 10, -2 }, { -95, 10, -2 }, { -279, 10, -2 }, { -69, 10, -2 }, { -67, 10, -2 }, { 15, 10, -2 }, { -3, 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 { 465056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1465, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 16, 12, 47, 52, 13, 39, 41, 31, 9, 51, 42, 3, 38, 11, 26, 43, 35, 22, 37, 48, 46, 19, 4, 23, 55, 25, 33, 45, 53, 32, 36, 21, 34, 29, 2, 50, 15, 27, 24, 18, 49, 28, 14, 44, 54, 7, 17, 10, 6, 8, 30, 5, 20, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.27", "10 1.03", "11 1.03", "12 1.03", "13 0.28", "14 0.28", "15 0.28", "2 -0.27", "3 -0.27", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 -0.52" } }, { 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, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor" } } }, count { heavy-atom 15, 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 } } }