PC-Compounds ::= { { id { id cid 60607991 }, 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 }, element { s, s, 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, 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, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 3, 4, 6, 14, 14, 16, 21, 9, 10, 17, 21, 48, 26, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 13, 37, 38, 39, 40, 15, 18, 41, 18, 20, 19, 23, 42, 45, 22, 43, 44, 21, 46, 47, 24, 25, 49, 50, 51, 27, 52, 28, 53, 27, 28, 54, 55, 56, 57, 58, 59, 60, 61 }, order { double, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 7, top 19, bottom 23, below 42, parity any, 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 }, conformers { { x { { -36654, 10, -4 }, { -8446, 10, -4 }, { -49329, 10, -4 }, { -31045, 10, -4 }, { 14887, 10, -4 }, { -37155, 10, -4 }, { 33115, 10, -4 }, { 7362, 10, -4 }, { -2526, 10, -3 }, { -41197, 10, -4 }, { -28427, 10, -4 }, { -44581, 10, -4 }, { -32922, 10, -4 }, { -24627, 10, -4 }, { -25495, 10, -4 }, { -2554, 10, -4 }, { 42574, 10, -4 }, { -12707, 10, -4 }, { 48138, 10, -4 }, { 11983, 10, -4 }, { 199, 10, -2 }, { 37357, 10, -4 }, { 53877, 10, -4 }, { 31457, 10, -4 }, { 33295, 10, -4 }, { 17437, 10, -4 }, { 21497, 10, -4 }, { 23336, 10, -4 }, { 3066, 10, -4 }, { 1118, 10, -4 }, { -22628, 10, -4 }, { -16671, 10, -4 }, { -33083, 10, -4 }, { -50032, 10, -4 }, { -19604, 10, -4 }, { -36364, 10, -4 }, { -53382, 10, -4 }, { -47192, 10, -4 }, { -24538, 10, -4 }, { -35876, 10, -4 }, { -3484, 10, -3 }, { 37486, 10, -4 }, { 55284, 10, -4 }, { 53885, 10, -4 }, { -11092, 10, -4 }, { 16085, 10, -4 }, { 1383, 10, -3 }, { 36408, 10, -4 }, { 59315, 10, -4 }, { 61023, 10, -4 }, { 4994, 10, -3 }, { 34538, 10, -4 }, { 37807, 10, -4 }, { 17215, 10, -4 }, { 20526, 10, -4 }, { 11314, 10, -4 }, { -968, 10, -4 }, { -4905, 10, -4 }, { -3976, 10, -4 }, { 8464, 10, -4 }, { -6493, 10, -4 } }, y { { 4334, 10, -4 }, { 12222, 10, -4 }, { 10922, 10, -4 }, { -468, 10, -3 }, { 21056, 10, -4 }, { -3618, 10, -4 }, { 21263, 10, -4 }, { -36125, 10, -4 }, { -12063, 10, -4 }, { 4941, 10, -4 }, { -21128, 10, -4 }, { -3878, 10, -4 }, { -13035, 10, -4 }, { 16783, 10, -4 }, { 29645, 10, -4 }, { 27472, 10, -4 }, { 1524, 10, -3 }, { 35836, 10, -4 }, { 2082, 10, -4 }, { 30164, 10, -4 }, { 23685, 10, -4 }, { -8029, 10, -4 }, { 25062, 10, -4 }, { -8265, 10, -4 }, { -17124, 10, -4 }, { -26693, 10, -4 }, { -17597, 10, -4 }, { -26456, 10, -4 }, { -45616, 10, -4 }, { -36402, 10, -4 }, { -18362, 10, -4 }, { -5809, 10, -4 }, { 11759, 10, -4 }, { 10859, 10, -4 }, { -2707, 10, -3 }, { -28171, 10, -4 }, { -10001, 10, -4 }, { 238, 10, -3 }, { -7016, 10, -4 }, { -19795, 10, -4 }, { 34405, 10, -4 }, { 13073, 10, -4 }, { -2314, 10, -4 }, { 4039, 10, -4 }, { 4592, 10, -3 }, { 26908, 10, -4 }, { 40963, 10, -4 }, { 23885, 10, -4 }, { 27705, 10, -4 }, { 20808, 10, -4 }, { 34343, 10, -4 }, { -1246, 10, -4 }, { -17013, 10, -4 }, { -17369, 10, -4 }, { -33314, 10, -4 }, { -52164, 10, -4 }, { -40504, 10, -4 }, { -52148, 10, -4 }, { -2694, 10, -3 }, { -38492, 10, -4 }, { -44254, 10, -4 } }, z { { -12701, 10, -4 }, { -12502, 10, -4 }, { -14985, 10, -4 }, { -22529, 10, -4 }, { 1441, 10, -3 }, { 2475, 10, -4 }, { 36, 10, -4 }, { -8289, 10, -4 }, { 5637, 10, -4 }, { 1402, 10, -3 }, { 17487, 10, -4 }, { 25993, 10, -4 }, { 2962, 10, -3 }, { -9248, 10, -4 }, { -439, 10, -3 }, { -7411, 10, -4 }, { 9135, 10, -4 }, { -3327, 10, -4 }, { 3473, 10, -4 }, { -7835, 10, -4 }, { 3509, 10, -4 }, { 365, 10, -4 }, { 12052, 10, -4 }, { -12273, 10, -4 }, { 10129, 10, -4 }, { -5382, 10, -4 }, { -15147, 10, -4 }, { 7256, 10, -4 }, { 1789, 10, -4 }, { -21366, 10, -4 }, { -2914, 10, -4 }, { 8227, 10, -4 }, { 16767, 10, -4 }, { 11421, 10, -4 }, { 20093, 10, -4 }, { 14696, 10, -4 }, { 23658, 10, -4 }, { 34599, 10, -4 }, { 33335, 10, -4 }, { 37719, 10, -4 }, { -1714, 10, -4 }, { 18608, 10, -4 }, { 10555, 10, -4 }, { -5684, 10, -4 }, { 265, 10, -4 }, { -1748, 10, -3 }, { -7191, 10, -4 }, { -9211, 10, -4 }, { 2914, 10, -4 }, { 19174, 10, -4 }, { 16341, 10, -4 }, { -19978, 10, -4 }, { 20016, 10, -4 }, { -25119, 10, -4 }, { 15187, 10, -4 }, { 4813, 10, -4 }, { 10594, 10, -4 }, { -1934, 10, -4 }, { -23515, 10, -4 }, { -29222, 10, -4 }, { -22053, 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 "039CCDF700000001" }, { 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 { 621762, 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 { 40614, 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 { "10190206 1 16675569135801585412", "11828532 37 16662629915450890251", "12128747 34 18196107560045279081", "12422481 6 18339630244560436368", "12539773 59 17346302847955541847", "12596602 18 16414903257678820873", "12788726 201 16539057534070971278", "13122387 1 18411975823938497086", "13402501 40 18334852814175169489", "1361 2 18339905096470846455", "14251757 5 16111502529221098646", "14659021 117 16251097616500313742", "14725015 67 16678376665158129125", "161222 619 18337123327567811727", "20764821 26 18335698394383017015", "21133410 32 16888137293265342894", "21796203 349 17682987709306377672", "3493558 16 12022201069150270977", "392239 28 18411693301395720582", "445580 102 18334584537553799291", "463206 1 18126829711252236541", "469060 322 18341328994141852343", "5081480 168 17344092709440893350", "5309563 4 18336553801940130993", "6433294 58 18122340181906065564" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59253, 10, -2 }, { 971, 10, -2 }, { 542, 10, -2 }, { 224, 10, -2 }, { 95, 10, -2 }, { 215, 10, -2 }, { -64, 10, -2 }, { -28, 10, -1 }, { -39, 10, -1 }, { 224, 10, -2 }, { 103, 10, -2 }, { -248, 10, -2 }, { 107, 10, -2 }, { 27, 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 { 1203635, 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 { 3465, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 129, 82, 56, 62, 27, 163, 13, 48, 122, 47, 41, 120, 127, 154, 151, 51, 138, 149, 78, 141, 11, 7, 63, 168, 184, 19, 58, 73, 112, 186, 14, 2, 114, 150, 83, 174, 50, 46, 70, 172, 9, 109, 52, 37, 61, 152, 182, 24, 35, 15, 144, 21, 67, 133, 65, 44, 135, 189, 181, 97, 142, 185, 103, 100, 110, 3, 140, 22, 178, 77, 153, 53, 64, 17, 166, 146, 94, 85, 139, 156, 69, 176, 36, 33, 123, 106, 31, 147, 49, 84, 167, 165, 96, 107, 80, 55, 26, 134, 38, 40, 119, 105, 93, 25, 170, 5, 95, 54, 118, 116, 192, 169, 43, 104, 193, 18, 34, 66, 187, 160, 30, 74, 126, 79, 68, 137, 177, 143, 6, 23, 4, 57, 89, 45, 99, 90, 179, 20, 155, 71, 91, 161, 164, 28, 171, 60, 157, 92, 115, 175, 113, 16, 148, 108, 42, 88, 121, 10, 125, 101, 145, 32, 87, 158, 132, 117, 59, 190, 98, 183, 8, 159, 102, 29, 136, 191, 131, 130, 111, 124, 173, 162, 128, 75, 188, 86, 72, 180, 76, 39, 81 } } } } }, 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 { "33", "1 1.5", "10 0.36", "14 -0.02", "15 -0.15", "16 -0.14", "17 0.3", "18 -0.15", "19 0.14", "2 -0.08", "20 0.24", "21 0.57", "22 -0.14", "24 -0.15", "25 -0.15", "26 0.1", "27 -0.15", "28 -0.15", "29 0.37", "3 -0.65", "30 0.37", "4 -0.65", "41 0.15", "45 0.15", "48 0.37", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.85", "7 -0.73", "8 -0.84", "9 0.36" } }, { 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 { 102, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 cation", "5 2 14 15 16 18 rings", "6 22 24 25 26 27 28 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }