PC-Compounds ::= { { id { id cid 2268 }, 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 { s, s, p, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 3, 11, 3, 4, 5, 18, 19, 12, 8, 11, 12, 9, 13, 12, 13, 14, 20, 21, 15, 16, 22, 17, 23, 17, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -19455, 10, -4 }, { -53113, 10, -4 }, { -39904, 10, -4 }, { -43747, 10, -4 }, { -40536, 10, -4 }, { 8522, 10, -4 }, { 3874, 10, -4 }, { 8261, 10, -4 }, { 20261, 10, -4 }, { 26216, 10, -4 }, { -10384, 10, -4 }, { 12126, 10, -4 }, { 29646, 10, -4 }, { 3579, 10, -3 }, { 43041, 10, -4 }, { 49084, 10, -4 }, { 52717, 10, -4 }, { -44554, 10, -4 }, { -37845, 10, -4 }, { -12207, 10, -4 }, { -13925, 10, -4 }, { 33088, 10, -4 }, { 46037, 10, -4 }, { 56604, 10, -4 }, { 63074, 10, -4 }, { -542, 10, -2 }, { -36448, 10, -4 }, { -43762, 10, -4 }, { -29599, 10, -4 }, { -46816, 10, -4 }, { -35097, 10, -4 } }, y { { 1459, 10, -4 }, { -3798, 10, -4 }, { -805, 10, -4 }, { 11981, 10, -4 }, { -1239, 10, -3 }, { -19659, 10, -4 }, { 3064, 10, -4 }, { 16015, 10, -4 }, { 18907, 10, -4 }, { -4737, 10, -4 }, { 1557, 10, -4 }, { -7929, 10, -4 }, { 8714, 10, -4 }, { -1474, 10, -3 }, { 1216, 10, -3 }, { -11167, 10, -4 }, { 2282, 10, -4 }, { 25006, 10, -4 }, { -25922, 10, -4 }, { -7894, 10, -4 }, { 9733, 10, -4 }, { -25259, 10, -4 }, { 22614, 10, -4 }, { -18851, 10, -4 }, { 5092, 10, -4 }, { 26303, 10, -4 }, { 26754, 10, -4 }, { 3229, 10, -3 }, { -26679, 10, -4 }, { -30538, 10, -4 }, { -31232, 10, -4 } }, z { { -8906, 10, -4 }, { -17687, 10, -4 }, { -3489, 10, -4 }, { 5954, 10, -4 }, { 8035, 10, -4 }, { 2758, 10, -4 }, { 431, 10, -3 }, { 3962, 10, -4 }, { 2015, 10, -4 }, { 247, 10, -4 }, { 6675, 10, -4 }, { 2538, 10, -4 }, { 98, 10, -4 }, { -1707, 10, -4 }, { -2069, 10, -4 }, { -3856, 10, -4 }, { -4038, 10, -4 }, { 406, 10, -4 }, { 4755, 10, -4 }, { 11878, 10, -4 }, { 13039, 10, -4 }, { -1589, 10, -4 }, { -2242, 10, -4 }, { -5385, 10, -4 }, { -5711, 10, -4 }, { -4562, 10, -4 }, { -6707, 10, -4 }, { 8515, 10, -4 }, { -2373, 10, -4 }, { 557, 10, -4 }, { 13903, 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 "000008DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 425422, 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 { 15254, 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 { "10366900 7 18411125962143926185", "11471102 20 18410572894709812380", "12236239 1 17775566433560936616", "12596602 18 15195560234363662439", "12788726 201 17772752667805799329", "13675066 3 18059853986769364872", "14341114 176 18409175432695258833", "15196674 1 18410577292629736002", "15788980 27 17775003483586254037", "17349148 13 12967123943335647529", "17834072 33 18130783460534298461", "17844677 252 18410865381534673329", "18186145 218 18113332003298554305", "200 152 18131070437363959371", "20645477 70 18272368646648310630", "21709351 56 18412260623283282917", "221357 26 18342171194193547869", "221490 88 18337960119834377387", "23402539 116 18413107238657103100", "23402655 69 18411700984928643806", "23559900 14 18338506560719652177", "4214541 1 18410858750569145201", "5104073 3 18412544310083456656", "543358 83 18338519612481446248", "59755656 520 16805895004849720633", "77779 3 18410014346644208301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37001, 10, -2 }, { 1296, 10, -2 }, { 224, 10, -2 }, { 98, 10, -2 }, { 263, 10, -2 }, { 3, 10, -2 }, { -3, 10, -1 }, { 12, 10, -2 }, { -295, 10, -2 }, { 161, 10, -2 }, { 44, 10, -2 }, { 124, 10, -2 }, { 12, 10, -2 }, { 14, 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 { 727245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2254, 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 { 1, 32, 63, 23, 45, 40, 57, 34, 25, 10, 70, 46, 11, 29, 47, 61, 44, 17, 21, 49, 31, 69, 54, 27, 62, 41, 16, 19, 67, 48, 68, 51, 9, 28, 22, 30, 2, 65, 43, 59, 52, 33, 38, 37, 50, 53, 13, 60, 55, 18, 7, 66, 4, 24, 56, 58, 3, 6, 14, 5, 36, 42, 39, 35, 8, 15, 20, 26, 64, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.48", "10 0.09", "11 0.53", "12 0.54", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.28", "19 0.28", "2 -0.68", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 1.47", "4 -0.55", "5 -0.55", "6 -0.57", "7 -0.3", "8 -0.06", "9 -0.18" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 6 acceptor", "6 10 13 14 15 16 17 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 19, 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 } } }