PC-Compounds ::= { { id { id cid 1253520 }, 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, 44, 45, 46, 47, 48 }, element { o, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 25, 8, 9, 14, 10, 11, 30, 9, 15, 10, 17, 12, 25, 35, 13, 25, 36, 21, 10, 16, 18, 13, 16, 19, 20, 26, 17, 22, 31, 24, 19, 32, 33, 21, 34, 28, 23, 37, 27, 29, 27, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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, 44, 45, 46, 47, 48 }, conformers { { x { { 75401, 10, -4 }, { -15504, 10, -4 }, { 5729, 10, -4 }, { -30489, 10, -4 }, { -9551, 10, -4 }, { 54162, 10, -4 }, { 55837, 10, -4 }, { -3757, 10, -4 }, { -178, 10, -2 }, { -7479, 10, -4 }, { 18263, 10, -4 }, { 41506, 10, -4 }, { 42531, 10, -4 }, { -24167, 10, -4 }, { -3277, 10, -3 }, { 29536, 10, -4 }, { -22167, 10, -4 }, { 19365, 10, -4 }, { 31642, 10, -4 }, { -17654, 10, -4 }, { -5138, 10, -4 }, { -45715, 10, -4 }, { -48342, 10, -4 }, { -24901, 10, -4 }, { 63412, 10, -4 }, { -37639, 10, -4 }, { -3789, 10, -3 }, { 5873, 10, -4 }, { -62295, 10, -4 }, { 6343, 10, -4 }, { 28886, 10, -4 }, { 10633, 10, -4 }, { 32456, 10, -4 }, { -21434, 10, -4 }, { 56278, 10, -4 }, { 59384, 10, -4 }, { -53934, 10, -4 }, { -16793, 10, -4 }, { -37392, 10, -4 }, { -41958, 10, -4 }, { -44459, 10, -4 }, { -39671, 10, -4 }, { 342, 10, -3 }, { 15007, 10, -4 }, { 7973, 10, -4 }, { -6742, 10, -3 }, { -67934, 10, -4 }, { -62443, 10, -4 } }, y { { 10836, 10, -4 }, { -2218, 10, -3 }, { -4588, 10, -4 }, { -4269, 10, -4 }, { 13514, 10, -4 }, { 1612, 10, -4 }, { 16203, 10, -4 }, { -26807, 10, -4 }, { -8522, 10, -4 }, { 244, 10, -4 }, { 959, 10, -4 }, { 3223, 10, -4 }, { 12159, 10, -4 }, { -32135, 10, -4 }, { 8962, 10, -4 }, { -2551, 10, -4 }, { 17968, 10, -4 }, { 10053, 10, -4 }, { 15791, 10, -4 }, { -43965, 10, -4 }, { -40074, 10, -4 }, { 1393, 10, -3 }, { 276, 10, -2 }, { 31609, 10, -4 }, { 9696, 10, -4 }, { -29562, 10, -4 }, { 36477, 10, -4 }, { -48817, 10, -4 }, { 32636, 10, -4 }, { -12852, 10, -4 }, { -9495, 10, -4 }, { 12664, 10, -4 }, { 22725, 10, -4 }, { -53952, 10, -4 }, { -4351, 10, -4 }, { 22701, 10, -4 }, { 6969, 10, -4 }, { 38683, 10, -4 }, { -22443, 10, -4 }, { -38835, 10, -4 }, { -2593, 10, -3 }, { 47176, 10, -4 }, { -59379, 10, -4 }, { -46661, 10, -4 }, { -47344, 10, -4 }, { 32371, 10, -4 }, { 26547, 10, -4 }, { 42929, 10, -4 } }, z { { -5213, 10, -4 }, { 318, 10, -4 }, { -3852, 10, -4 }, { 929, 10, -4 }, { -3227, 10, -4 }, { -10304, 10, -4 }, { 7036, 10, -4 }, { 5039, 10, -4 }, { -43, 10, -3 }, { -2478, 10, -4 }, { -694, 10, -4 }, { -4666, 10, -4 }, { 5954, 10, -4 }, { -3318, 10, -4 }, { 21, 10, -3 }, { -8251, 10, -4 }, { -1893, 10, -4 }, { 10099, 10, -4 }, { 1355, 10, -3 }, { -813, 10, -4 }, { 4322, 10, -4 }, { 1545, 10, -4 }, { 84, 10, -3 }, { -2583, 10, -4 }, { -3111, 10, -4 }, { -8779, 10, -4 }, { -1232, 10, -4 }, { 8702, 10, -4 }, { 2302, 10, -4 }, { -9743, 10, -4 }, { -16556, 10, -4 }, { 1604, 10, -3 }, { 21834, 10, -4 }, { -2468, 10, -4 }, { -18208, 10, -4 }, { 13943, 10, -4 }, { 3153, 10, -4 }, { -421, 10, -3 }, { -17092, 10, -4 }, { -12715, 10, -4 }, { -1028, 10, -4 }, { -1839, 10, -4 }, { 7193, 10, -4 }, { 3061, 10, -4 }, { 19346, 10, -4 }, { -7365, 10, -4 }, { 9452, 10, -4 }, { 6046, 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 "0013209000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1100619, 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 { 61142, 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 { "10165383 225 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name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55607, 10, -2 }, { 1333, 10, -2 }, { 6, 10, 0 }, { 89, 10, -2 }, { 1697, 10, -2 }, { 79, 10, -1 }, { -8, 10, -2 }, { -1537, 10, -2 }, { 136, 10, -2 }, { -765, 10, -2 }, { -81, 10, -2 }, { 64, 10, -2 }, { 5, 10, -2 }, { -29, 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 { 125175, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2935, 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 { 2, 17, 18, 11, 13, 14, 7, 5, 6, 9, 8, 3, 19, 21, 12, 20, 16, 1, 15, 4, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.41", "11 0.1", "12 0.12", "13 0.12", "14 -0.33", "15 0.31", "16 -0.15", "17 0.31", "18 -0.15", "19 -0.15", "2 0.59", "20 -0.15", "21 0.11", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.69", "26 0.18", "27 -0.15", "28 0.18", "29 0.14", "3 -0.6", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.37", "37 0.15", "38 0.15", "4 -0.62", "42 0.15", "5 -0.62", "6 -0.55", "7 -0.55", "8 -0.71", "9 0.29" } }, { 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 { 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 { "12", "1 1 acceptor", "1 3 donor", "1 6 donor", "1 7 donor", "1 8 acceptor", "3 2 4 9 cation", "3 3 5 10 cation", "5 2 8 14 20 21 rings", "5 6 7 12 13 25 rings", "6 11 12 13 16 18 19 rings", "6 15 17 22 23 24 27 rings", "6 4 5 9 10 15 17 rings" } } }, count { heavy-atom 29, 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 6 } } }