PC-Compounds ::= { { id { id cid 60187311 }, 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 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 20, 53, 21, 23, 27, 33, 10, 14, 21, 16, 17, 23, 15, 19, 45, 23, 29, 54, 10, 11, 12, 13, 34, 35, 15, 18, 16, 36, 37, 17, 38, 39, 15, 20, 40, 41, 42, 43, 44, 19, 22, 24, 46, 47, 25, 26, 48, 27, 49, 28, 50, 51, 27, 52, 30, 55, 56, 31, 32, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, double, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 14, above 5, top 20, bottom 15, below 40, 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, 65, 66, 67, 68, 69 }, conformers { { x { { -46705, 10, -4 }, { 2204, 10, -4 }, { 49676, 10, -4 }, { -32385, 10, -4 }, { -11647, 10, -4 }, { 31714, 10, -4 }, { -32857, 10, -4 }, { 51444, 10, -4 }, { 2188, 10, -4 }, { -1163, 10, -4 }, { -10949, 10, -4 }, { 10834, 10, -4 }, { 10219, 10, -4 }, { -24989, 10, -4 }, { -22863, 10, -4 }, { 25039, 10, -4 }, { 242, 10, -2 }, { -13903, 10, -4 }, { -2769, 10, -3 }, { -33005, 10, -4 }, { -8724, 10, -4 }, { -6298, 10, -4 }, { 44612, 10, -4 }, { -34192, 10, -4 }, { -1977, 10, -3 }, { -12658, 10, -4 }, { -26417, 10, -4 }, { -15085, 10, -4 }, { 64815, 10, -4 }, { -26024, 10, -4 }, { 72614, 10, -4 }, { 64281, 10, -4 }, { -46517, 10, -4 }, { 7772, 10, -4 }, { -5015, 10, -4 }, { 11687, 10, -4 }, { 5914, 10, -4 }, { 4749, 10, -4 }, { 11432, 10, -4 }, { -30533, 10, -4 }, { 30391, 10, -4 }, { 24905, 10, -4 }, { 23744, 10, -4 }, { 29496, 10, -4 }, { -42581, 10, -4 }, { -2996, 10, -3 }, { -31874, 10, -4 }, { 4478, 10, -4 }, { -44905, 10, -4 }, { -22643, 10, -4 }, { -28422, 10, -4 }, { -6696, 10, -4 }, { -51629, 10, -4 }, { 47043, 10, -4 }, { -6582, 10, -4 }, { -11519, 10, -4 }, { 69998, 10, -4 }, { -34524, 10, -4 }, { -22204, 10, -4 }, { -29625, 10, -4 }, { 82866, 10, -4 }, { 73094, 10, -4 }, { 67873, 10, -4 }, { 74362, 10, -4 }, { 58974, 10, -4 }, { 5903, 10, -3 }, { -49585, 10, -4 }, { -51791, 10, -4 }, { -4935, 10, -3 } }, y { { 18148, 10, -4 }, { 41596, 10, -4 }, { -10313, 10, -4 }, { -54352, 10, -4 }, { 23638, 10, -4 }, { 1292, 10, -4 }, { -64, 10, -2 }, { -2593, 10, -4 }, { 2454, 10, -4 }, { 16803, 10, -4 }, { -4574, 10, -4 }, { 3359, 10, -4 }, { -5085, 10, -4 }, { 17114, 10, -4 }, { 2402, 10, -4 }, { 8556, 10, -4 }, { 689, 10, -4 }, { -18243, 10, -4 }, { -19052, 10, -4 }, { 20463, 10, -4 }, { 35922, 10, -4 }, { -3006, 10, -3 }, { -4305, 10, -4 }, { -31003, 10, -4 }, { 42344, 10, -4 }, { -42082, 10, -4 }, { -42536, 10, -4 }, { 55549, 10, -4 }, { -7707, 10, -4 }, { 62824, 10, -4 }, { 1323, 10, -4 }, { -22013, 10, -4 }, { -54159, 10, -4 }, { 23073, 10, -4 }, { 16155, 10, -4 }, { -6631, 10, -4 }, { 9634, 10, -4 }, { -5036, 10, -4 }, { -15613, 10, -4 }, { 20523, 10, -4 }, { 8008, 10, -4 }, { 19135, 10, -4 }, { 10859, 10, -4 }, { -5383, 10, -4 }, { -3949, 10, -4 }, { 14415, 10, -4 }, { 31034, 10, -4 }, { -30015, 10, -4 }, { -30669, 10, -4 }, { 35628, 10, -4 }, { 44015, 10, -4 }, { -51113, 10, -4 }, { 20387, 10, -4 }, { 1597, 10, -4 }, { 53872, 10, -4 }, { 62172, 10, -4 }, { -7762, 10, -4 }, { 65101, 10, -4 }, { 7225, 10, -3 }, { 5674, 10, -3 }, { -2291, 10, -4 }, { 11547, 10, -4 }, { 1786, 10, -4 }, { -26052, 10, -4 }, { -28548, 10, -4 }, { -22549, 10, -4 }, { -64384, 10, -4 }, { -51357, 10, -4 }, { -47874, 10, -4 } }, z { { -14301, 10, -4 }, { 528, 10, -4 }, { -16609, 10, -4 }, { 9327, 10, -4 }, { -4687, 10, -4 }, { -7567, 10, -4 }, { 114, 10, -4 }, { 491, 10, -3 }, { -7111, 10, -4 }, { -12536, 10, -4 }, { -3908, 10, -4 }, { 5727, 10, -4 }, { -18024, 10, -4 }, { -4399, 10, -4 }, { -2908, 10, -4 }, { 3331, 10, -4 }, { -20128, 10, -4 }, { -665, 10, -4 }, { 1599, 10, -4 }, { -16975, 10, -4 }, { 1319, 10, -4 }, { 784, 10, -4 }, { -7073, 10, -4 }, { 4912, 10, -4 }, { 9338, 10, -4 }, { 4106, 10, -4 }, { 6092, 10, -4 }, { 15196, 10, -4 }, { 6938, 10, -4 }, { 22885, 10, -4 }, { 16414, 10, -4 }, { 12138, 10, -4 }, { 11234, 10, -4 }, { -13081, 10, -4 }, { -22801, 10, -4 }, { 10219, 10, -4 }, { 13266, 10, -4 }, { -27538, 10, -4 }, { -15306, 10, -4 }, { 4397, 10, -4 }, { 12792, 10, -4 }, { 493, 10, -4 }, { -24174, 10, -4 }, { -2754, 10, -3 }, { 1382, 10, -4 }, { -25589, 10, -4 }, { -1961, 10, -3 }, { -528, 10, -4 }, { 646, 10, -3 }, { 17499, 10, -4 }, { 2836, 10, -4 }, { 5163, 10, -4 }, { -2238, 10, -3 }, { 12969, 10, -4 }, { 21925, 10, -4 }, { 7207, 10, -4 }, { -2726, 10, -4 }, { 16374, 10, -4 }, { 26927, 10, -4 }, { 31242, 10, -4 }, { 17722, 10, -4 }, { 12508, 10, -4 }, { 26282, 10, -4 }, { 13533, 10, -4 }, { 5128, 10, -4 }, { 21741, 10, -4 }, { 1367, 10, -3 }, { 2051, 10, -4 }, { 19745, 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 "039662AF00000001" }, { 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 { 772576, 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 { 71222, 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 { "10074138 170 18339927008824349888", "1100329 8 18410018758140656549", "11049842 53 17904509319616044350", "11135609 149 17545862181378907935", 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}, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3546, 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, 29, 14, 8, 25, 33, 12, 4, 27, 22, 15, 18, 24, 3, 30, 31, 23, 21, 16, 28, 26, 6, 13, 5, 32, 2, 9, 19, 20, 10, 17, 7, 11, 34 } } } } }, 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 { "32", "1 -0.68", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 0.3", "17 0.3", "19 -0.15", "2 -0.57", "20 0.28", "21 0.57", "22 -0.15", "23 0.69", "24 -0.15", "25 0.06", "26 -0.15", "27 0.08", "29 0.3", "3 -0.57", "33 0.28", "4 -0.36", "45 0.27", "48 0.15", "49 0.15", "5 -0.66", "52 0.15", "53 0.4", "54 0.37", "6 -0.66", "7 0.03", "8 -0.73", "9 0.18" } }, { 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 29 31 32 hydrophobe", "5 7 11 15 18 19 rings", "6 18 19 22 24 26 27 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 33, 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 } } }