PC-Compounds ::= { { id { id cid 60193905 }, 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 { f, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 29, 16, 22, 57, 28, 34, 9, 10, 16, 11, 14, 21, 13, 20, 24, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 13, 17, 14, 22, 41, 16, 18, 19, 42, 20, 23, 19, 43, 44, 45, 46, 25, 26, 47, 48, 49, 50, 27, 51, 52, 53, 54, 28, 55, 29, 30, 28, 56, 31, 32, 58, 33, 59, 33, 60, 61, 62, 63, 64 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 22, bottom 13, below 41, parity counterclockwise, 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 }, conformers { { x { { 31988, 10, -4 }, { -32353, 10, -4 }, { 3527, 10, -3 }, { -38705, 10, -4 }, { -20927, 10, -4 }, { 19839, 10, -4 }, { 2486, 10, -4 }, { -5336, 10, -4 }, { -17896, 10, -4 }, { -8675, 10, -4 }, { 7692, 10, -4 }, { -5889, 10, -4 }, { 5472, 10, -4 }, { 18796, 10, -4 }, { -42766, 10, -4 }, { -31537, 10, -4 }, { -16225, 10, -4 }, { -5656, 10, -3 }, { -53362, 10, -4 }, { -10674, 10, -4 }, { 23959, 10, -4 }, { 21359, 10, -4 }, { -29668, 10, -4 }, { 11671, 10, -4 }, { -17961, 10, -4 }, { 38385, 10, -4 }, { -37051, 10, -4 }, { -31273, 10, -4 }, { 41641, 10, -4 }, { 48502, 10, -4 }, { 55014, 10, -4 }, { 61876, 10, -4 }, { 65132, 10, -4 }, { -32227, 10, -4 }, { -25553, 10, -4 }, { -16049, 10, -4 }, { -212, 10, -3 }, { -1042, 10, -3 }, { 6403, 10, -4 }, { 9337, 10, -4 }, { 26597, 10, -4 }, { -40059, 10, -4 }, { -58262, 10, -4 }, { -6285, 10, -3 }, { -57488, 10, -4 }, { -5284, 10, -3 }, { 23032, 10, -4 }, { 17496, 10, -4 }, { 1812, 10, -3 }, { 16246, 10, -4 }, { -34381, 10, -4 }, { 11963, 10, -4 }, { 21714, 10, -4 }, { 8044, 10, -4 }, { -12981, 10, -4 }, { -47419, 10, -4 }, { 36797, 10, -4 }, { 46094, 10, -4 }, { 57545, 10, -4 }, { 69754, 10, -4 }, { 75544, 10, -4 }, { -39582, 10, -4 }, { -29168, 10, -4 }, { -23918, 10, -4 } }, y { { 9843, 10, -4 }, { -35751, 10, -4 }, { 5637, 10, -4 }, { 44647, 10, -4 }, { -25408, 10, -4 }, { -10811, 10, -4 }, { 22298, 10, -4 }, { -13687, 10, -4 }, { -2034, 10, -3 }, { -20813, 10, -4 }, { -18396, 10, -4 }, { 1864, 10, -4 }, { 9091, 10, -4 }, { 3745, 10, -4 }, { -35288, 10, -4 }, { -32205, 10, -4 }, { 10762, 10, -4 }, { -37259, 10, -4 }, { -2493, 10, -3 }, { 23614, 10, -4 }, { -13526, 10, -4 }, { 6408, 10, -4 }, { 9498, 10, -4 }, { 3346, 10, -3 }, { 35172, 10, -4 }, { -9912, 10, -4 }, { 20984, 10, -4 }, { 3362, 10, -3 }, { 176, 10, -3 }, { -18261, 10, -4 }, { 5084, 10, -4 }, { -14938, 10, -4 }, { -3266, 10, -4 }, { 57304, 10, -4 }, { -13661, 10, -4 }, { -28395, 10, -4 }, { -29096, 10, -4 }, { -14403, 10, -4 }, { -1758, 10, -3 }, { -29112, 10, -4 }, { 9096, 10, -4 }, { -41547, 10, -4 }, { -36036, 10, -4 }, { -44751, 10, -4 }, { -24132, 10, -4 }, { -15553, 10, -4 }, { -24256, 10, -4 }, { -8524, 10, -4 }, { 16463, 10, -4 }, { -644, 10, -4 }, { -232, 10, -4 }, { 38388, 10, -4 }, { 3013, 10, -3 }, { 4034, 10, -3 }, { 44749, 10, -4 }, { 19937, 10, -4 }, { 745, 10, -3 }, { -27382, 10, -4 }, { 14174, 10, -4 }, { -21438, 10, -4 }, { -677, 10, -4 }, { 64935, 10, -4 }, { 59411, 10, -4 }, { 58203, 10, -4 } }, z { { 18528, 10, -4 }, { 18215, 10, -4 }, { -28956, 10, -4 }, { 8038, 10, -4 }, { 1152, 10, -4 }, { -9086, 10, -4 }, { -5914, 10, -4 }, { -5951, 10, -4 }, { -12071, 10, -4 }, { 7395, 10, -4 }, { -12922, 10, -4 }, { -5032, 10, -4 }, { -7737, 10, -4 }, { -11855, 10, -4 }, { -2835, 10, -4 }, { 6496, 10, -4 }, { -1242, 10, -4 }, { 2738, 10, -4 }, { -5197, 10, -4 }, { -1952, 10, -4 }, { 4675, 10, -4 }, { -26735, 10, -4 }, { 282, 10, -3 }, { -6685, 10, -4 }, { 1097, 10, -4 }, { 7024, 10, -4 }, { 5898, 10, -4 }, { 5031, 10, -4 }, { 13931, 10, -4 }, { 2281, 10, -4 }, { 16094, 10, -4 }, { 4444, 10, -4 }, { 11352, 10, -4 }, { 6961, 10, -4 }, { -16103, 10, -4 }, { -19254, 10, -4 }, { 10246, 10, -4 }, { 16086, 10, -4 }, { -23787, 10, -4 }, { -11171, 10, -4 }, { -6385, 10, -4 }, { -11287, 10, -4 }, { 13362, 10, -4 }, { -1921, 10, -4 }, { -1518, 10, -3 }, { 186, 10, -4 }, { 6855, 10, -4 }, { 11998, 10, -4 }, { -29639, 10, -4 }, { -33359, 10, -4 }, { 3645, 10, -4 }, { 3072, 10, -4 }, { -9299, 10, -4 }, { -1437, 10, -3 }, { 287, 10, -4 }, { 9004, 10, -4 }, { -38386, 10, -4 }, { -3117, 10, -4 }, { 2147, 10, -3 }, { 749, 10, -4 }, { 13036, 10, -4 }, { 9713, 10, -4 }, { -3344, 10, -4 }, { 14042, 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 "03967C7100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, 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"Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1449422, 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 { 3624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 25, 21, 7, 26, 6, 8, 22, 19, 11, 29, 4, 28, 14, 24, 17, 10, 5, 9, 27, 18, 13, 20, 2, 16, 12, 3, 15 } } } } }, 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 { "46", "1 -0.19", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "15 -0.1", "16 0.63", "18 -0.2", "19 -0.2", "2 -0.57", "20 -0.15", "21 0.41", "22 0.28", "23 -0.15", "24 0.26", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.08", "29 0.19", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.36", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "5 -0.51", "51 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "7 0.05", "8 0.16", "9 0.22" } }, { 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 { 78, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "4 5 8 9 10 rings", "5 7 12 13 17 20 rings", "6 17 20 23 25 27 28 rings", "6 26 29 30 31 32 33 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 1 } } }