PC-Compounds ::= { { id { id cid 24472717 }, 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 }, element { s, s, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31, 34, 34, 34 }, aid2 { 12, 13, 15, 31, 11, 16, 32, 34, 32, 33, 55, 33, 12, 14, 17, 18, 19, 11, 22, 23, 35, 36, 15, 14, 24, 25, 17, 20, 21, 37, 20, 38, 21, 39, 40, 41, 27, 42, 28, 43, 29, 44, 30, 45, 27, 28, 32, 46, 47, 30, 48, 49, 33, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, double, double, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 2, lbottom 12, right 17, rtop 9, rbottom 37, 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 }, conformers { { x { { 5571, 10, -3 }, { 28994, 10, -4 }, { -29513, 10, -4 }, { -99497, 10, -4 }, { -97621, 10, -4 }, { 36116, 10, -4 }, { 16636, 10, -4 }, { 57923, 10, -4 }, { 11532, 10, -4 }, { -50955, 10, -4 }, { -36276, 10, -4 }, { 49258, 10, -4 }, { 71635, 10, -4 }, { 70803, 10, -4 }, { 35204, 10, -4 }, { -16057, 10, -4 }, { 26059, 10, -4 }, { 4312, 10, -4 }, { 4959, 10, -4 }, { -9483, 10, -4 }, { -8836, 10, -4 }, { -59776, 10, -4 }, { -55779, 10, -4 }, { 83975, 10, -4 }, { 82761, 10, -4 }, { -78244, 10, -4 }, { -7342, 10, -3 }, { -69423, 10, -4 }, { 95656, 10, -4 }, { 9508, 10, -3 }, { 3595, 10, -3 }, { -92467, 10, -4 }, { 28441, 10, -4 }, { -113655, 10, -4 }, { -32663, 10, -4 }, { -34838, 10, -4 }, { 29108, 10, -4 }, { 9307, 10, -4 }, { 10448, 10, -4 }, { -14426, 10, -4 }, { -13903, 10, -4 }, { -56159, 10, -4 }, { -48994, 10, -4 }, { 84501, 10, -4 }, { 82425, 10, -4 }, { -79911, 10, -4 }, { -7297, 10, -3 }, { 105312, 10, -4 }, { 104271, 10, -4 }, { 35158, 10, -4 }, { 46458, 10, -4 }, { -117801, 10, -4 }, { -115863, 10, -4 }, { -11816, 10, -3 }, { 31078, 10, -4 } }, y { { 15642, 10, -4 }, { -11363, 10, -4 }, { 6661, 10, -4 }, { 7908, 10, -4 }, { -10543, 10, -4 }, { -4566, 10, -3 }, { -36313, 10, -4 }, { -1034, 10, -4 }, { 11964, 10, -4 }, { 495, 10, -4 }, { 1367, 10, -4 }, { 5213, 10, -4 }, { 11656, 10, -4 }, { 2559, 10, -4 }, { 402, 10, -3 }, { 8406, 10, -4 }, { 13835, 10, -4 }, { 6838, 10, -4 }, { 15311, 10, -4 }, { 5057, 10, -4 }, { 13533, 10, -4 }, { 9747, 10, -4 }, { -957, 10, -3 }, { 16248, 10, -4 }, { -2091, 10, -4 }, { -113, 10, -3 }, { 8932, 10, -4 }, { -10382, 10, -4 }, { 1149, 10, -3 }, { 2439, 10, -4 }, { -22201, 10, -4 }, { -1975, 10, -4 }, { -35205, 10, -4 }, { 8144, 10, -4 }, { -8733, 10, -4 }, { 7879, 10, -4 }, { 23667, 10, -4 }, { 4179, 10, -4 }, { 19326, 10, -4 }, { 991, 10, -4 }, { 16157, 10, -4 }, { 17657, 10, -4 }, { -16824, 10, -4 }, { 23314, 10, -4 }, { -9163, 10, -4 }, { 16353, 10, -4 }, { -18297, 10, -4 }, { 14917, 10, -4 }, { -1152, 10, -4 }, { -17821, 10, -4 }, { -24153, 10, -4 }, { 16524, 10, -4 }, { 9619, 10, -4 }, { -1141, 10, -4 }, { -54077, 10, -4 } }, z { { -10338, 10, -4 }, { 8461, 10, -4 }, { 3511, 10, -4 }, { -2747, 10, -4 }, { 10888, 10, -4 }, { -8201, 10, -4 }, { -1151, 10, -4 }, { 9213, 10, -4 }, { 347, 10, -4 }, { -4899, 10, -4 }, { -7883, 10, -4 }, { 1586, 10, -4 }, { -5066, 10, -4 }, { 5519, 10, -4 }, { 2444, 10, -4 }, { 2471, 10, -4 }, { -767, 10, -4 }, { -10429, 10, -4 }, { 12186, 10, -4 }, { -9367, 10, -4 }, { 13248, 10, -4 }, { -10482, 10, -4 }, { 3467, 10, -4 }, { -9944, 10, -4 }, { 11411, 10, -4 }, { 67, 10, -3 }, { -7699, 10, -4 }, { 6254, 10, -4 }, { -3936, 10, -4 }, { 6605, 10, -4 }, { -4115, 10, -4 }, { 3585, 10, -4 }, { -4205, 10, -4 }, { -641, 10, -4 }, { -10237, 10, -4 }, { -16603, 10, -4 }, { -4229, 10, -4 }, { -19716, 10, -4 }, { 20669, 10, -4 }, { -18121, 10, -4 }, { 22495, 10, -4 }, { -16999, 10, -4 }, { 7878, 10, -4 }, { -1817, 10, -3 }, { 19651, 10, -4 }, { -12261, 10, -4 }, { 12803, 10, -4 }, { -7561, 10, -4 }, { 11154, 10, -4 }, { -14115, 10, -4 }, { -1777, 10, -4 }, { -6303, 10, -4 }, { 9972, 10, -4 }, { -4272, 10, -4 }, { -8283, 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 "01756C8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1053671, 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 { 50878, 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 { "10050765 1 18123187901208346124", "10299344 5 18113898281704131837", "10580692 12 18410855444230317345", "10674148 151 17603585232319930561", "11135926 11 18341037580051013558", "11719270 70 18410571782703965234", "12013929 2 11815906651682268845", "12013929 94 18338238279835080083", "12522641 33 18335140894743458074", "13947934 56 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"openeye.com", release "2012.11.26" }, value fvec { { 67308, 10, -2 }, { 3744, 10, -2 }, { 265, 10, -2 }, { 111, 10, -2 }, { 5195, 10, -2 }, { 452, 10, -2 }, { 6, 10, -2 }, { -823, 10, -2 }, { 186, 10, -2 }, { -416, 10, -2 }, { -76, 10, -2 }, { -48, 10, -2 }, { -13, 10, -2 }, { 38, 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 { 1438006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 6, 2, 9, 4, 8, 12, 10, 7, 3, 13, 14, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.08", "10 -0.14", "11 0.42", "12 0.33", "13 0.04", "14 0.23", "15 0.15", "16 0.08", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.29", "32 0.63", "33 0.66", "34 0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "55 0.5", "6 -0.65", "7 -0.57", "8 -0.57", "9 0.03" } }, { 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 { 1, 10, 1 } }, { 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 { "10", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 6 7 33 anion", "5 1 8 12 13 14 rings", "6 10 22 23 26 27 28 rings", "6 13 14 24 25 29 30 rings", "6 9 16 18 19 20 21 rings" } } }, count { heavy-atom 34, 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 1 } } }