PC-Compound ::= { id { id cid 49879767 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, f, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 38, 38 }, aid2 { 13, 14, 37, 15, 27, 18, 24, 12, 30, 38, 31, 11, 12, 13, 13, 20, 31, 32, 57, 15, 39, 40, 14, 16, 41, 42, 17, 43, 18, 19, 21, 22, 44, 25, 26, 23, 45, 23, 46, 47, 31, 48, 49, 28, 50, 29, 51, 52, 53, 54, 30, 55, 30, 56, 33, 34, 35, 58, 36, 59, 37, 60, 37, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 12, right 16, rtop 17, rbottom 43, parity same, type planar } }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 12144, 10, -4 }, { -28163, 10, -4 }, { -36073, 10, -4 }, { 48123, 10, -4 }, { 2242, 10, -4 }, { -66987, 10, -4 }, { 32781, 10, -4 }, { -8071, 10, -4 }, { -1346, 10, -3 }, { 25804, 10, -4 }, { -21781, 10, -4 }, { 2676, 10, -4 }, { -5068, 10, -4 }, { 15288, 10, -4 }, { -22482, 10, -4 }, { 27345, 10, -4 }, { 40196, 10, -4 }, { 50041, 10, -4 }, { 42424, 10, -4 }, { -27013, 10, -4 }, { 62117, 10, -4 }, { 54499, 10, -4 }, { 64346, 10, -4 }, { 48723, 10, -4 }, { -34612, 10, -4 }, { -32848, 10, -4 }, { -37257, 10, -4 }, { -48046, 10, -4 }, { -46283, 10, -4 }, { -53881, 10, -4 }, { 34872, 10, -4 }, { 12029, 10, -4 }, { 4323, 10, -4 }, { 6159, 10, -4 }, { -9254, 10, -4 }, { -7417, 10, -4 }, { -15124, 10, -4 }, { -7231, 10, -3 }, { -25881, 10, -4 }, { -27336, 10, -4 }, { -18477, 10, -4 }, { -17426, 10, -4 }, { 28301, 10, -4 }, { 34995, 10, -4 }, { 6999, 10, -3 }, { 56259, 10, -4 }, { 73769, 10, -4 }, { 55811, 10, -4 }, { 51938, 10, -4 }, { -30178, 10, -4 }, { -27031, 10, -4 }, { -47869, 10, -4 }, { -33208, 10, -4 }, { -32123, 10, -4 }, { -53916, 10, -4 }, { -50175, 10, -4 }, { 2931, 10, -3 }, { 8768, 10, -4 }, { 11461, 10, -4 }, { -15265, 10, -4 }, { -12006, 10, -4 }, { -72086, 10, -4 }, { -67358, 10, -4 }, { -82833, 10, -4 } }, y { { -17803, 10, -4 }, { 35106, 10, -4 }, { -771, 10, -4 }, { 8468, 10, -4 }, { -3736, 10, -4 }, { -983, 10, -3 }, { 1807, 10, -3 }, { -10657, 10, -4 }, { -18707, 10, -4 }, { 24384, 10, -4 }, { -7992, 10, -4 }, { -8199, 10, -4 }, { -15736, 10, -4 }, { -11888, 10, -4 }, { -2886, 10, -4 }, { -10674, 10, -4 }, { -14156, 10, -4 }, { -4498, 10, -4 }, { -27349, 10, -4 }, { -16468, 10, -4 }, { -8033, 10, -4 }, { -30885, 10, -4 }, { -21227, 10, -4 }, { 18338, 10, -4 }, { -26583, 10, -4 }, { -4126, 10, -4 }, { 3976, 10, -4 }, { -24355, 10, -4 }, { -1898, 10, -4 }, { -12011, 10, -4 }, { 20183, 10, -4 }, { 27118, 10, -4 }, { 3128, 10, -3 }, { 25658, 10, -4 }, { 33982, 10, -4 }, { 28361, 10, -4 }, { 32523, 10, -4 }, { 3019, 10, -4 }, { 408, 10, -4 }, { -17185, 10, -4 }, { -10269, 10, -4 }, { 6786, 10, -4 }, { -6564, 10, -4 }, { -35107, 10, -4 }, { -7, 10, -2 }, { -41169, 10, -4 }, { -23994, 10, -4 }, { 15934, 10, -4 }, { 27774, 10, -4 }, { -36264, 10, -4 }, { 378, 10, -3 }, { 5427, 10, -4 }, { -3336, 10, -4 }, { 13573, 10, -4 }, { -32273, 10, -4 }, { 7914, 10, -4 }, { 25641, 10, -4 }, { 32434, 10, -4 }, { 22457, 10, -4 }, { 37196, 10, -4 }, { 27214, 10, -4 }, { 4902, 10, -4 }, { 10951, 10, -4 }, { 3, 10, -1 } }, z { { 9446, 10, -4 }, { 5931, 10, -4 }, { -26751, 10, -4 }, { -7306, 10, -4 }, { -24707, 10, -4 }, { 4885, 10, -4 }, { 2068, 10, -3 }, { -4824, 10, -4 }, { 16905, 10, -4 }, { -874, 10, -4 }, { -8878, 10, -4 }, { -13321, 10, -4 }, { 7603, 10, -4 }, { -6395, 10, -4 }, { -23155, 10, -4 }, { -11966, 10, -4 }, { -5623, 10, -4 }, { -3541, 10, -4 }, { -1683, 10, -4 }, { 1388, 10, -3 }, { 2482, 10, -4 }, { 4339, 10, -4 }, { 6422, 10, -4 }, { 2964, 10, -4 }, { 8004, 10, -4 }, { 16738, 10, -4 }, { -40093, 10, -4 }, { 4985, 10, -4 }, { 1372, 10, -3 }, { 7843, 10, -4 }, { 8774, 10, -4 }, { 861, 10, -4 }, { -9996, 10, -4 }, { 1343, 10, -3 }, { -8283, 10, -4 }, { 15142, 10, -4 }, { 4286, 10, -4 }, { 8075, 10, -4 }, { -3437, 10, -4 }, { -9929, 10, -4 }, { -30204, 10, -4 }, { -24155, 10, -4 }, { -21995, 10, -4 }, { -3377, 10, -4 }, { 4002, 10, -4 }, { 7356, 10, -4 }, { 11059, 10, -4 }, { 10958, 10, -4 }, { -1579, 10, -4 }, { 5804, 10, -4 }, { 21407, 10, -4 }, { -4229, 10, -3 }, { -47157, 10, -4 }, { -41233, 10, -4 }, { 413, 10, -4 }, { 16213, 10, -4 }, { -10346, 10, -4 }, { -19848, 10, -4 }, { 22288, 10, -4 }, { -16737, 10, -4 }, { 24918, 10, -4 }, { 18862, 10, -4 }, { 2372, 10, -4 }, { 505, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F91AD700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1621697, 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 { 5075, 10, -2 } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73431, 10, -2 }, { 1404, 10, -2 }, { 432, 10, -2 }, { 227, 10, -2 }, { 7, 10, -2 }, { 326, 10, -2 }, { 227, 10, -2 }, { -86, 10, -1 }, { -268, 10, -2 }, { -147, 10, -2 }, { -124, 10, -2 }, { 293, 10, -2 }, { 34, 10, -2 }, { 107, 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 { 1578634, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4096, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 18, 22, 33, 29, 37, 17, 39, 11, 26, 45, 30, 28, 24, 6, 42, 12, 16, 15, 21, 34, 19, 8, 9, 25, 27, 41, 38, 20, 31, 3, 4, 23, 43, 40, 14, 32, 36, 5, 1, 44, 35, 10, 7, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "52", "1 -0.24", "10 -0.55", "11 0.3", "12 0.62", "13 0.65", "14 0.12", "15 0.28", "16 -0.18", "17 0.03", "18 0.08", "19 -0.15", "2 -0.19", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.34", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.08", "31 0.57", "32 0.12", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.19", "38 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "7 -0.57", "8 -0.42", "9 -0.63" } }, { 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 { 114, 10, -1 } }, { 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 { "10", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 8 12 13 14 rings", "6 17 18 19 21 22 23 rings", "6 20 25 26 28 29 30 rings", "6 32 33 34 35 36 37 rings" } } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }