PC-Compounds ::= { { id { id cid 8778 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { s, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17 }, aid2 { 2, 3, 4, 5, 16, 43, 7, 8, 18, 19, 9, 20, 21, 10, 22, 23, 11, 24, 25, 12, 26, 27, 13, 28, 29, 14, 30, 31, 15, 32, 33, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 68251, 10, -4 }, { 53178, 10, -4 }, { 77887, 10, -4 }, { 69625, 10, -4 }, { 70895, 10, -4 }, { -21781, 10, -4 }, { -34647, 10, -4 }, { -9058, 10, -4 }, { -47757, 10, -4 }, { 38, 10, -2 }, { -6024, 10, -3 }, { 16531, 10, -4 }, { -73322, 10, -4 }, { 29062, 10, -4 }, { -85808, 10, -4 }, { 41894, 10, -4 }, { -98509, 10, -4 }, { -21707, 10, -4 }, { -21818, 10, -4 }, { -34747, 10, -4 }, { -34354, 10, -4 }, { -9123, 10, -4 }, { -9076, 10, -4 }, { -4794, 10, -3 }, { -47989, 10, -4 }, { 3871, 10, -4 }, { 3767, 10, -4 }, { -59759, 10, -4 }, { -60278, 10, -4 }, { 1647, 10, -3 }, { 16741, 10, -4 }, { -73178, 10, -4 }, { -73856, 10, -4 }, { 28967, 10, -4 }, { 29081, 10, -4 }, { -85644, 10, -4 }, { -8587, 10, -3 }, { 42262, 10, -4 }, { 42282, 10, -4 }, { -99107, 10, -4 }, { -10732, 10, -3 }, { -98884, 10, -4 }, { 8756, 10, -3 } }, y { { -1097, 10, -4 }, { 5233, 10, -4 }, { 11858, 10, -4 }, { -9711, 10, -4 }, { -6287, 10, -4 }, { 4694, 10, -4 }, { -3632, 10, -4 }, { -3804, 10, -4 }, { 4295, 10, -4 }, { 4523, 10, -4 }, { -4553, 10, -4 }, { -3975, 10, -4 }, { 3416, 10, -4 }, { 4826, 10, -4 }, { -5383, 10, -4 }, { -3385, 10, -4 }, { 2981, 10, -4 }, { 10969, 10, -4 }, { 11494, 10, -4 }, { -10039, 10, -4 }, { -10385, 10, -4 }, { -9994, 10, -4 }, { -10686, 10, -4 }, { 10374, 10, -4 }, { 11277, 10, -4 }, { 11313, 10, -4 }, { 10812, 10, -4 }, { -10995, 10, -4 }, { -11188, 10, -4 }, { -10848, 10, -4 }, { -10095, 10, -4 }, { 10175, 10, -4 }, { 9744, 10, -4 }, { 10941, 10, -4 }, { 11926, 10, -4 }, { -11304, 10, -4 }, { -12431, 10, -4 }, { -10179, 10, -4 }, { -9355, 10, -4 }, { 8748, 10, -4 }, { -3487, 10, -4 }, { 9966, 10, -4 }, { 9953, 10, -4 } }, z { { -43, 10, -4 }, { 272, 10, -4 }, { 2292, 10, -4 }, { 11554, 10, -4 }, { -13332, 10, -4 }, { -54, 10, -4 }, { -222, 10, -4 }, { -448, 10, -4 }, { -742, 10, -4 }, { -152, 10, -4 }, { -287, 10, -4 }, { -299, 10, -4 }, { 83, 10, -4 }, { 291, 10, -4 }, { 807, 10, -4 }, { -106, 10, -4 }, { 386, 10, -4 }, { 8941, 10, -4 }, { -866, 10, -3 }, { 8687, 10, -4 }, { -8868, 10, -4 }, { -9504, 10, -4 }, { 8094, 10, -4 }, { -9868, 10, -4 }, { 7716, 10, -4 }, { -8769, 10, -4 }, { 8837, 10, -4 }, { 858, 10, -3 }, { -9021, 10, -4 }, { 8244, 10, -4 }, { -9395, 10, -4 }, { 8725, 10, -4 }, { -8864, 10, -4 }, { 9401, 10, -4 }, { -8075, 10, -4 }, { 10028, 10, -4 }, { -7586, 10, -4 }, { 848, 10, -3 }, { -9285, 10, -4 }, { -8899, 10, -4 }, { 94, 10, -3 }, { 8807, 10, -4 }, { 2401, 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 "0000224A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 14086, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11315181 36 17988928886468010091", "12091667 2 18334576846306413733", "14123256 10 18407759236033152075", "14251764 18 18040153998496067849", "14251764 46 18410855464423129095", "17834076 25 18410292510174740494", "18006028 8 18273214197049875321", "22224240 67 17821446871839290971", "232437 2 18408604755542063346", "23521765 1 18341895195273629389", "246663 6 18411421713491682447", "28498 318 17847063268189410781", "33684 2 18410573980856490346", "67123 10 18410574002336608069", "8209 1 18411700989460981301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33022, 10, -2 }, { 3281, 10, -2 }, { 87, 10, -2 }, { 74, 10, -2 }, { 1997, 10, -2 }, { 3, 10, -2 }, { 4, 10, -2 }, { -23, 10, -2 }, { -62, 10, -2 }, { -6, 10, -1 }, { -4, 10, -2 }, { -93, 10, -2 }, { -1, 10, -1 }, { 4, 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 { 589624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2131, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 55, 35, 3, 30, 42, 31, 5, 56, 38, 28, 2, 52, 57, 33, 15, 53, 10, 24, 37, 45, 7, 17, 40, 19, 25, 54, 29, 27, 47, 36, 8, 41, 50, 4, 14, 6, 21, 48, 51, 32, 11, 9, 26, 13, 12, 44, 49, 34, 46, 23, 20, 22, 18, 39, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1.67", "16 0.28", "2 -0.46", "3 -0.68", "4 -0.65", "43 0.5", "5 -0.65" } }, { 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 { 12, 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 { "5", "1 17 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "4 1 3 4 5 anion" } } }, count { heavy-atom 17, 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 } } }