PC-Compounds ::= { { id { id cid 57440260 }, 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 }, element { s, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 11, 14, 26, 6, 8, 9, 7, 12, 13, 20, 26, 57, 7, 10, 31, 32, 33, 11, 15, 14, 18, 34, 35, 36, 19, 22, 37, 38, 23, 39, 40, 24, 17, 41, 20, 25, 28, 42, 21, 26, 27, 43, 21, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 29, 54, 30, 55, 56, 29, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 20, top 25, bottom 28, below 42, 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 }, conformers { { x { { -34579, 10, -4 }, { 32339, 10, -4 }, { -17943, 10, -4 }, { 5137, 10, -4 }, { 30593, 10, -4 }, { -10606, 10, -4 }, { 57, 10, -3 }, { -10522, 10, -4 }, { -31752, 10, -4 }, { -5463, 10, -4 }, { -16955, 10, -4 }, { -448, 10, -3 }, { 18329, 10, -4 }, { -4029, 10, -3 }, { 351, 10, -3 }, { 5064, 10, -3 }, { 10812, 10, -4 }, { -37513, 10, -4 }, { -9554, 10, -4 }, { 447, 10, -2 }, { 4277, 10, -4 }, { -177, 10, -4 }, { 17851, 10, -4 }, { -53966, 10, -4 }, { 44629, 10, -4 }, { 25257, 10, -4 }, { -51102, 10, -4 }, { 49284, 10, -4 }, { -59344, 10, -4 }, { 46318, 10, -4 }, { -17413, 10, -4 }, { 9874, 10, -4 }, { -2562, 10, -4 }, { 2475, 10, -4 }, { -13235, 10, -4 }, { -133, 10, -3 }, { -14145, 10, -4 }, { -66, 10, -2 }, { 25539, 10, -4 }, { 22415, 10, -4 }, { 8601, 10, -4 }, { 61374, 10, -4 }, { -31797, 10, -4 }, { -14509, 10, -4 }, { 50179, 10, -4 }, { 45942, 10, -4 }, { 9713, 10, -4 }, { 8073, 10, -4 }, { 2703, 10, -4 }, { -8541, 10, -4 }, { 11822, 10, -4 }, { 14626, 10, -4 }, { 28031, 10, -4 }, { -60591, 10, -4 }, { 33977, 10, -4 }, { 49525, 10, -4 }, { 24509, 10, -4 }, { -55201, 10, -4 }, { 53468, 10, -4 }, { 54704, 10, -4 }, { 38855, 10, -4 }, { -69912, 10, -4 }, { 43063, 10, -4 }, { 40274, 10, -4 }, { 5679, 10, -3 } }, y { { -21258, 10, -4 }, { -28568, 10, -4 }, { 922, 10, -4 }, { 2861, 10, -3 }, { -15169, 10, -4 }, { 1333, 10, -3 }, { 14815, 10, -4 }, { -10033, 10, -4 }, { 634, 10, -4 }, { 1283, 10, -3 }, { -20824, 10, -4 }, { 36521, 10, -4 }, { 29097, 10, -4 }, { -91, 10, -2 }, { -10843, 10, -4 }, { -652, 10, -4 }, { -217, 10, -2 }, { 9768, 10, -4 }, { -31699, 10, -4 }, { -1482, 10, -3 }, { -32122, 10, -4 }, { 51066, 10, -4 }, { 23539, 10, -4 }, { -9386, 10, -4 }, { 8633, 10, -4 }, { -22108, 10, -4 }, { 9409, 10, -4 }, { 5829, 10, -4 }, { -158, 10, -4 }, { 3438, 10, -4 }, { 21826, 10, -4 }, { 10296, 10, -4 }, { 1106, 10, -3 }, { 556, 10, -3 }, { 10492, 10, -4 }, { 22609, 10, -4 }, { 36667, 10, -4 }, { 32536, 10, -4 }, { 23491, 10, -4 }, { 39259, 10, -4 }, { -4779, 10, -4 }, { -1611, 10, -4 }, { 17624, 10, -4 }, { -39985, 10, -4 }, { -21033, 10, -4 }, { -19581, 10, -4 }, { -40693, 10, -4 }, { 52606, 10, -4 }, { 55035, 10, -4 }, { 57149, 10, -4 }, { 29519, 10, -4 }, { 13104, 10, -4 }, { 23691, 10, -4 }, { -16826, 10, -4 }, { 10362, 10, -4 }, { 18432, 10, -4 }, { -1111, 10, -3 }, { 16648, 10, -4 }, { 15947, 10, -4 }, { -36, 10, -4 }, { 6401, 10, -4 }, { -463, 10, -4 }, { 11046, 10, -4 }, { -5506, 10, -4 }, { 1061, 10, -4 } }, z { { 11697, 10, -4 }, { 12538, 10, -4 }, { -2365, 10, -4 }, { 6503, 10, -4 }, { -6307, 10, -4 }, { -5183, 10, -4 }, { 5215, 10, -4 }, { 2728, 10, -4 }, { -5564, 10, -4 }, { -19552, 10, -4 }, { 9107, 10, -4 }, { 14195, 10, -4 }, { 12827, 10, -4 }, { -8, 10, -4 }, { 136, 10, -3 }, { -9389, 10, -4 }, { 6273, 10, -4 }, { -14662, 10, -4 }, { 14076, 10, -4 }, { -9429, 10, -4 }, { 12668, 10, -4 }, { 15064, 10, -4 }, { 26958, 10, -4 }, { -3271, 10, -4 }, { -20117, 10, -4 }, { 4614, 10, -4 }, { -17908, 10, -4 }, { 4435, 10, -4 }, { -1218, 10, -3 }, { -34324, 10, -4 }, { -4242, 10, -4 }, { 2116, 10, -4 }, { 15037, 10, -4 }, { -21328, 10, -4 }, { -26874, 10, -4 }, { -22287, 10, -4 }, { 9052, 10, -4 }, { 2418, 10, -3 }, { 6801, 10, -4 }, { 12895, 10, -4 }, { -5889, 10, -4 }, { -11508, 10, -4 }, { -19487, 10, -4 }, { 19098, 10, -4 }, { -2254, 10, -4 }, { -19204, 10, -4 }, { 16547, 10, -4 }, { 22083, 10, -4 }, { 5268, 10, -4 }, { 18693, 10, -4 }, { 3384, 10, -3 }, { 27472, 10, -4 }, { 31049, 10, -4 }, { 1109, 10, -4 }, { -18157, 10, -4 }, { -1947, 10, -3 }, { -13311, 10, -4 }, { -24892, 10, -4 }, { 4479, 10, -4 }, { 11935, 10, -4 }, { 7627, 10, -4 }, { -14645, 10, -4 }, { -41493, 10, -4 }, { -36088, 10, -4 }, { -36438, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C780400000001" }, { 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 { 1138966, 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 { 45701, 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 { "10816530 23 11892494268476716974", "11112241 14 17343491504097715408", "12166972 35 17896872154730755586", "12293681 160 18335143063722905339", "12788726 201 18268994180726582056", "13402501 40 18338789130712407616", "13617811 41 17894904149139243837", "14068700 675 17974838481212084106", "14117953 113 17749389226863279358", "14787075 74 18336262349638464359", "14790565 3 17684082479785728141", 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10, -2 }, { 377, 10, -2 }, { 101, 10, -2 }, { -212, 10, -2 }, { 784, 10, -2 }, { -144, 10, -2 }, { -432, 10, -2 }, { -199, 10, -2 }, { 123, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1239459, 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 { 3462, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 53, 57, 20, 31, 59, 11, 41, 52, 34, 22, 7, 50, 28, 6, 55, 14, 49, 4, 36, 48, 27, 44, 51, 9, 5, 23, 10, 39, 56, 12, 40, 45, 42, 19, 47, 60, 26, 46, 13, 18, 25, 16, 54, 2, 3, 38, 21, 32, 35, 37, 33, 29, 8, 43, 15, 24, 30, 17 } } } } }, 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 { "31", "1 -0.2", "11 0.1", "12 0.27", "13 0.27", "14 0.1", "15 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.3", "21 -0.15", "24 -0.15", "26 0.54", "27 -0.15", "29 -0.15", "3 -0.57", "4 -0.81", "41 0.15", "43 0.15", "44 0.15", "47 0.15", "5 -0.73", "54 0.15", "57 0.37", "58 0.15", "6 0.37", "62 0.15", "7 0.27", "8 0.1", "9 0.1" } }, { 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 { 104, 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 28 hydrophobe", "1 3 cation", "1 30 hydrophobe", "1 4 cation", "1 5 donor", "6 1 3 8 9 11 14 rings", "6 8 11 15 17 19 21 rings", "6 9 14 18 24 27 29 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }