PC-Compounds ::= { { id { id cid 60186787 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { s, f, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 43, 43, 43 }, aid2 { 4, 5, 10, 28, 42, 24, 62, 25, 30, 39, 34, 43, 16, 19, 25, 20, 21, 18, 23, 55, 25, 33, 61, 14, 15, 16, 17, 20, 44, 45, 21, 46, 47, 48, 49, 18, 22, 19, 24, 50, 51, 52, 53, 54, 23, 26, 27, 56, 57, 29, 58, 30, 59, 31, 32, 30, 60, 34, 63, 35, 64, 37, 38, 36, 36, 65, 66, 40, 67, 41, 68, 69, 70, 71, 42, 72, 42, 73, 74, 75, 76 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 9, top 18, bottom 24, below 50, parity clockwise, type tetrahedral } }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 11191, 10, -4 }, { 68573, 10, -4 }, { -28942, 10, -4 }, { 12033, 10, -4 }, { 8473, 10, -4 }, { 3712, 10, -4 }, { -8169, 10, -3 }, { 53043, 10, -4 }, { -5319, 10, -4 }, { 5, 10, -3 }, { -42249, 10, -4 }, { 17418, 10, -4 }, { -14537, 10, -4 }, { -9686, 10, -4 }, { -15585, 10, -4 }, { -4298, 10, -4 }, { -27974, 10, -4 }, { -2916, 10, -3 }, { -18271, 10, -4 }, { 2587, 10, -4 }, { -2975, 10, -4 }, { -41029, 10, -4 }, { -49715, 10, -4 }, { -19216, 10, -4 }, { 5332, 10, -4 }, { -46411, 10, -4 }, { -63394, 10, -4 }, { 2617, 10, -3 }, { -60066, 10, -4 }, { -68429, 10, -4 }, { 33778, 10, -4 }, { 30395, 10, -4 }, { 30481, 10, -4 }, { 45614, 10, -4 }, { 42232, 10, -4 }, { 49841, 10, -4 }, { 41577, 10, -4 }, { 32254, 10, -4 }, { -89733, 10, -4 }, { 54445, 10, -4 }, { 45122, 10, -4 }, { 56218, 10, -4 }, { 4814, 10, -3 }, { -7562, 10, -4 }, { -17758, 10, -4 }, { -23912, 10, -4 }, { -17869, 10, -4 }, { -6495, 10, -4 }, { 5866, 10, -4 }, { -19144, 10, -4 }, { 11283, 10, -4 }, { 4519, 10, -4 }, { -4881, 10, -4 }, { 5444, 10, -4 }, { -45886, 10, -4 }, { -968, 10, -3 }, { -21993, 10, -4 }, { -4012, 10, -3 }, { -69346, 10, -4 }, { -64093, 10, -4 }, { 17133, 10, -4 }, { -29348, 10, -4 }, { 30113, 10, -4 }, { 24613, 10, -4 }, { 45516, 10, -4 }, { 59044, 10, -4 }, { 40256, 10, -4 }, { 24042, 10, -4 }, { -99984, 10, -4 }, { -86677, 10, -4 }, { -8997, 10, -3 }, { 63081, 10, -4 }, { 46517, 10, -4 }, { 47791, 10, -4 }, { 38504, 10, -4 }, { 55279, 10, -4 } }, y { { -42874, 10, -4 }, { 40764, 10, -4 }, { 4372, 10, -3 }, { -4774, 10, -3 }, { -51874, 10, -4 }, { 37364, 10, -4 }, { -7197, 10, -4 }, { -16788, 10, -4 }, { 19418, 10, -4 }, { -29863, 10, -4 }, { 19797, 10, -4 }, { 19374, 10, -4 }, { -4347, 10, -4 }, { -9822, 10, -4 }, { -16088, 10, -4 }, { 6109, 10, -4 }, { 2654, 10, -4 }, { 16431, 10, -4 }, { 26442, 10, -4 }, { -18877, 10, -4 }, { -24687, 10, -4 }, { -2467, 10, -4 }, { 8489, 10, -4 }, { 33481, 10, -4 }, { 26301, 10, -4 }, { -15282, 10, -4 }, { 7236, 10, -4 }, { -34258, 10, -4 }, { -16688, 10, -4 }, { -558, 10, -3 }, { -28865, 10, -4 }, { -32838, 10, -4 }, { 24836, 10, -4 }, { -22055, 10, -4 }, { -26028, 10, -4 }, { -20636, 10, -4 }, { 16383, 10, -4 }, { 3867, 10, -3 }, { 4576, 10, -4 }, { 21763, 10, -4 }, { 4405, 10, -3 }, { 35597, 10, -4 }, { -18603, 10, -4 }, { -1561, 10, -4 }, { -15633, 10, -4 }, { -2268, 10, -3 }, { -12293, 10, -4 }, { 7945, 10, -4 }, { 2218, 10, -4 }, { 33927, 10, -4 }, { -12974, 10, -4 }, { -23055, 10, -4 }, { -33005, 10, -4 }, { -18917, 10, -4 }, { 29228, 10, -4 }, { 38205, 10, -4 }, { 26625, 10, -4 }, { -2413, 10, -3 }, { 16279, 10, -4 }, { -26607, 10, -4 }, { 9243, 10, -4 }, { 48101, 10, -4 }, { -30183, 10, -4 }, { -36924, 10, -4 }, { -24909, 10, -4 }, { -15327, 10, -4 }, { 5633, 10, -4 }, { 45724, 10, -4 }, { 144, 10, -3 }, { 11397, 10, -4 }, { 9487, 10, -4 }, { 15178, 10, -4 }, { 54819, 10, -4 }, { -29198, 10, -4 }, { -13597, 10, -4 }, { -13782, 10, -4 } }, z { { 45, 10, -3 }, { -2535, 10, -4 }, { 17372, 10, -4 }, { -13148, 10, -4 }, { 11447, 10, -4 }, { -8283, 10, -4 }, { -9146, 10, -4 }, { -13592, 10, -4 }, { 3226, 10, -4 }, { 1041, 10, -4 }, { 885, 10, -4 }, { -3107, 10, -4 }, { 4026, 10, -4 }, { -9656, 10, -4 }, { 1413, 10, -3 }, { 9745, 10, -4 }, { 227, 10, -3 }, { 2837, 10, -4 }, { 4787, 10, -4 }, { -8696, 10, -4 }, { 14681, 10, -4 }, { -814, 10, -4 }, { -1429, 10, -4 }, { 18311, 10, -4 }, { -3066, 10, -4 }, { -3337, 10, -4 }, { -415, 10, -3 }, { 4051, 10, -4 }, { -6085, 10, -4 }, { -644, 10, -3 }, { -632, 10, -3 }, { 17269, 10, -4 }, { -2958, 10, -4 }, { -3476, 10, -4 }, { 20113, 10, -4 }, { 9741, 10, -4 }, { -3026, 10, -4 }, { -2745, 10, -4 }, { -9366, 10, -4 }, { -2879, 10, -4 }, { -2598, 10, -4 }, { -2664, 10, -4 }, { -26869, 10, -4 }, { -16562, 10, -4 }, { -14319, 10, -4 }, { 11485, 10, -4 }, { 24173, 10, -4 }, { 20356, 10, -4 }, { 969, 10, -3 }, { -3194, 10, -4 }, { -5717, 10, -4 }, { -18634, 10, -4 }, { 2154, 10, -3 }, { 18607, 10, -4 }, { 829, 10, -4 }, { 20909, 10, -4 }, { 26393, 10, -4 }, { -3292, 10, -4 }, { -4406, 10, -4 }, { -7988, 10, -4 }, { -3179, 10, -4 }, { 26043, 10, -4 }, { -16435, 10, -4 }, { 25507, 10, -4 }, { 30405, 10, -4 }, { 12018, 10, -4 }, { -3193, 10, -4 }, { -2422, 10, -4 }, { -116, 10, -2 }, { -17373, 10, -4 }, { 422, 10, -4 }, { -2934, 10, -4 }, { -2376, 10, -4 }, { -29625, 10, -4 }, { -28317, 10, -4 }, { -33628, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039660A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype 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{ 57, 10, -2 }, { -7, 10, -2 }, { 492, 10, -2 }, { 599, 10, -2 }, { -1153, 10, -2 }, { -109, 10, -2 }, { -107, 10, -2 }, { -85, 10, -2 }, { -182, 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 { 1794262, 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 { 4579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 35, 67, 3, 22, 62, 57, 39, 53, 46, 65, 13, 47, 51, 26, 50, 37, 10, 52, 61, 30, 14, 48, 45, 16, 27, 17, 60, 8, 42, 23, 24, 31, 40, 66, 54, 64, 63, 25, 32, 19, 4, 7, 18, 36, 33, 29, 6, 56, 21, 55, 15, 11, 41, 43, 59, 49, 44, 28, 9, 34, 58, 38, 5, 68, 12, 2 } } } } }, 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 { "54", "1 1.45", "10 -0.85", "11 0.03", "12 -0.55", "13 0.18", "16 0.3", "17 -0.18", "18 -0.33", "19 0.48", "2 -0.19", "20 0.36", "21 0.36", "23 -0.15", "24 0.28", "25 0.69", "26 -0.15", "27 -0.15", "28 -0.01", "29 -0.15", "3 -0.68", "30 0.08", "31 -0.15", "32 -0.15", "33 0.12", "34 0.08", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.28", "4 -0.65", "40 -0.15", "41 -0.15", "42 0.19", "43 0.28", "5 -0.65", "55 0.27", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.37", "62 0.4", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.36", "72 0.15", "73 0.15", "8 -0.36", "9 -0.66" } }, { 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 { 96, 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 { "16", "1 11 cation", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 11 17 18 22 23 rings", "6 10 13 14 15 20 21 rings", "6 22 23 26 27 29 30 rings", "6 28 31 32 34 35 36 rings", "6 33 37 38 40 41 42 rings", "6 9 13 16 17 18 19 rings" } } }, count { heavy-atom 43, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }