PC-Compounds ::= { { id { id cid 55719515 }, 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 }, element { s, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 17, 24, 14, 15, 20, 28, 21, 29, 12, 13, 15, 14, 17, 42, 17, 23, 10, 11, 14, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 18, 19, 21, 43, 20, 44, 22, 22, 45, 24, 25, 46, 26, 27, 30, 47, 31, 48, 49, 50, 51, 52, 53, 54, 32, 55, 32, 56, 57 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 49797, 10, -4 }, { 12934, 10, -4 }, { -36748, 10, -4 }, { -59863, 10, -4 }, { -69145, 10, -4 }, { -20626, 10, -4 }, { 24646, 10, -4 }, { 42932, 10, -4 }, { 805, 10, -4 }, { -3335, 10, -4 }, { -10376, 10, -4 }, { -9723, 10, -4 }, { -1677, 10, -3 }, { 13398, 10, -4 }, { -33496, 10, -4 }, { -44224, 10, -4 }, { 38207, 10, -4 }, { -51672, 10, -4 }, { -46975, 10, -4 }, { -57175, 10, -4 }, { -6187, 10, -3 }, { -64621, 10, -4 }, { 56732, 10, -4 }, { 62277, 10, -4 }, { 64702, 10, -4 }, { 77333, 10, -4 }, { 59824, 10, -4 }, { -70424, 10, -4 }, { -79418, 10, -4 }, { 85088, 10, -4 }, { 67578, 10, -4 }, { 8021, 10, -3 }, { 2867, 10, -4 }, { -10635, 10, -4 }, { 5217, 10, -4 }, { -6706, 10, -4 }, { -18187, 10, -4 }, { -13335, 10, -4 }, { -2392, 10, -4 }, { -9976, 10, -4 }, { -25355, 10, -4 }, { 23413, 10, -4 }, { -49557, 10, -4 }, { -41195, 10, -4 }, { -72516, 10, -4 }, { 72645, 10, -4 }, { 81407, 10, -4 }, { 5003, 10, -3 }, { -71159, 10, -4 }, { -6817, 10, -3 }, { -80087, 10, -4 }, { -84158, 10, -4 }, { -87237, 10, -4 }, { -75319, 10, -4 }, { 94907, 10, -4 }, { 63786, 10, -4 }, { 86244, 10, -4 } }, y { { 28784, 10, -4 }, { -196, 10, -4 }, { 11475, 10, -4 }, { -31981, 10, -4 }, { 10174, 10, -4 }, { 7131, 10, -4 }, { 20173, 10, -4 }, { 3913, 10, -4 }, { 20178, 10, -4 }, { 24636, 10, -4 }, { 12528, 10, -4 }, { 13348, 10, -4 }, { 1699, 10, -4 }, { 12034, 10, -4 }, { 6927, 10, -4 }, { 758, 10, -4 }, { 1615, 10, -3 }, { 8493, 10, -4 }, { -12843, 10, -4 }, { -1871, 10, -3 }, { 2625, 10, -4 }, { -10975, 10, -4 }, { 4454, 10, -4 }, { 17057, 10, -4 }, { -7441, 10, -4 }, { -7814, 10, -4 }, { -18631, 10, -4 }, { -37329, 10, -4 }, { 3529, 10, -4 }, { -19378, 10, -4 }, { -30195, 10, -4 }, { -30568, 10, -4 }, { 29154, 10, -4 }, { 32778, 10, -4 }, { 28678, 10, -4 }, { 8042, 10, -4 }, { 19716, 10, -4 }, { 17271, 10, -4 }, { 5526, 10, -4 }, { -6673, 10, -4 }, { -2465, 10, -4 }, { 3025, 10, -3 }, { 19099, 10, -4 }, { -18914, 10, -4 }, { -15518, 10, -4 }, { 20125, 10, -4 }, { 632, 10, -4 }, { -18567, 10, -4 }, { -47992, 10, -4 }, { -3664, 10, -3 }, { -32848, 10, -4 }, { 11043, 10, -4 }, { -37, 10, -3 }, { -4151, 10, -4 }, { -19688, 10, -4 }, { -38908, 10, -4 }, { -39575, 10, -4 } }, z { { -4014, 10, -4 }, { -245, 10, -3 }, { 27121, 10, -4 }, { 3577, 10, -4 }, { -16808, 10, -4 }, { 10743, 10, -4 }, { -37, 10, -2 }, { -2418, 10, -4 }, { -3894, 10, -4 }, { 10163, 10, -4 }, { -1104, 10, -3 }, { 18228, 10, -4 }, { -2331, 10, -4 }, { -3267, 10, -4 }, { 16165, 10, -4 }, { 8273, 10, -4 }, { -3289, 10, -4 }, { -631, 10, -4 }, { 9685, 10, -4 }, { 2193, 10, -4 }, { -8124, 10, -4 }, { -6711, 10, -4 }, { -2307, 10, -4 }, { -3095, 10, -4 }, { -1432, 10, -4 }, { -7336, 10, -4 }, { 5316, 10, -4 }, { -439, 10, -3 }, { -24148, 10, -4 }, { -6493, 10, -4 }, { 616, 10, -3 }, { 255, 10, -4 }, { -9884, 10, -4 }, { 9192, 10, -4 }, { 15704, 10, -4 }, { -20349, 10, -4 }, { -13853, 10, -4 }, { 2779, 10, -3 }, { 20506, 10, -4 }, { -484, 10, -4 }, { -7649, 10, -4 }, { -4314, 10, -4 }, { -1769, 10, -4 }, { 16612, 10, -4 }, { -12509, 10, -4 }, { -3066, 10, -4 }, { -12831, 10, -4 }, { 1004, 10, -3 }, { -2001, 10, -4 }, { -15087, 10, -4 }, { -1833, 10, -4 }, { -30551, 10, -4 }, { -17539, 10, -4 }, { -30797, 10, -4 }, { -11125, 10, -4 }, { 11421, 10, -4 }, { 905, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0352365B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1007546, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45674, 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 { "10 15 13470678244776477668", "10369192 42 9079115566347073017", "11135926 11 18411985733135079827", "117089 54 18053952749979001942", "12013929 27 18189618418232125327", "12120059 9 18268127890123519818", "12373685 5 17631453367811030221", "12522641 126 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10, -2 }, { -3, 10, -1 }, { 2312, 10, -2 }, { 893, 10, -2 }, { 247, 10, -2 }, { -14, 10, -2 }, { -325, 10, -2 }, { -56, 10, -2 }, { -61, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1334201, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3473, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 50, 113, 72, 38, 110, 104, 68, 81, 71, 60, 10, 88, 78, 40, 101, 98, 77, 49, 32, 30, 34, 99, 62, 15, 105, 108, 96, 80, 100, 109, 36, 45, 124, 57, 85, 28, 69, 37, 73, 116, 35, 84, 64, 47, 17, 83, 87, 74, 6, 55, 97, 19, 95, 54, 115, 79, 53, 94, 67, 86, 118, 91, 39, 41, 21, 16, 56, 48, 61, 76, 93, 63, 58, 7, 65, 9, 111, 22, 121, 5, 90, 89, 52, 4, 11, 20, 24, 66, 3, 51, 31, 82, 112, 33, 117, 2, 25, 103, 70, 23, 114, 46, 29, 18, 27, 14, 75, 43, 12, 59, 119, 13, 26, 122, 120, 106, 107, 123, 102, 42, 8, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 -0.08", "12 0.3", "13 0.3", "14 0.57", "15 0.54", "16 0.09", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 0.08", "22 -0.15", "23 0.17", "24 -0.11", "25 0.05", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.36", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "7 -0.49", "8 -0.57", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 1 8 17 23 24 rings", "6 16 18 19 20 21 22 rings", "6 25 26 27 30 31 32 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 5 } } }