PC-Compounds ::= { { id { id cid 59000454 }, 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 }, element { s, s, p, o, o, o, o, o, o, o, o, n, 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, 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, 2, 3, 3, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 21, 22, 24, 25, 25, 26, 27, 27, 28, 29, 31, 31, 31, 32, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 17, 21, 29, 30, 9, 10, 11, 31, 19, 23, 47, 23, 24, 14, 32, 35, 36, 17, 19, 20, 18, 24, 43, 26, 28, 30, 30, 59, 60, 18, 39, 19, 40, 22, 23, 22, 41, 42, 25, 26, 27, 44, 28, 45, 46, 29, 48, 33, 49, 50, 34, 51, 52, 34, 53, 54, 37, 55, 56, 38, 57, 58, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 12, bottom 18, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 13, top 17, bottom 19, below 40, parity clockwise, type tetrahedral }, planar { left 14, ltop -1, lbottom 8, right 26, rtop 28, rbottom 24, parity opposite, type planar }, planar { left 33, ltop 31, lbottom 53, right 34, rtop 54, rbottom 32, parity opposite, type planar } }, 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 }, conformers { { x { { -4112, 10, -4 }, { -708, 10, -2 }, { 34495, 10, -4 }, { -5277, 10, -4 }, { 21668, 10, -4 }, { 3225, 10, -3 }, { -33963, 10, -4 }, { -17168, 10, -4 }, { 33296, 10, -4 }, { 50392, 10, -4 }, { 27154, 10, -4 }, { 2342, 10, -4 }, { -24033, 10, -4 }, { -2931, 10, -3 }, { -57331, 10, -4 }, { -78368, 10, -4 }, { -7488, 10, -4 }, { -18057, 10, -4 }, { -6403, 10, -4 }, { 15776, 10, -4 }, { 12511, 10, -4 }, { 2096, 10, -3 }, { 24258, 10, -4 }, { -3135, 10, -3 }, { 35112, 10, -4 }, { -36454, 10, -4 }, { 43336, 10, -4 }, { -49789, 10, -4 }, { -55429, 10, -4 }, { -68607, 10, -4 }, { 28676, 10, -4 }, { -10022, 10, -4 }, { 14235, 10, -4 }, { 4422, 10, -4 }, { 40385, 10, -4 }, { 55158, 10, -4 }, { 37261, 10, -4 }, { 70274, 10, -4 }, { -8349, 10, -4 }, { -25716, 10, -4 }, { 17411, 10, -4 }, { 11412, 10, -4 }, { -22856, 10, -4 }, { 39048, 10, -4 }, { 53863, 10, -4 }, { 4016, 10, -3 }, { 2712, 10, -3 }, { -51488, 10, -4 }, { 30148, 10, -4 }, { 34335, 10, -4 }, { -1395, 10, -3 }, { -1137, 10, -3 }, { 11739, 10, -4 }, { 6884, 10, -4 }, { 37388, 10, -4 }, { 51124, 10, -4 }, { 50953, 10, -4 }, { 51999, 10, -4 }, { -77468, 10, -4 }, { -86939, 10, -4 }, { 40086, 10, -4 }, { 26513, 10, -4 }, { 426, 10, -2 }, { 74523, 10, -4 }, { 73594, 10, -4 }, { 74299, 10, -4 } }, y { { 16365, 10, -4 }, { -1972, 10, -3 }, { -18913, 10, -4 }, { 22976, 10, -4 }, { 38444, 10, -4 }, { 18443, 10, -4 }, { 8959, 10, -4 }, { -16412, 10, -4 }, { -304, 10, -2 }, { -17191, 10, -4 }, { -6316, 10, -4 }, { 25984, 10, -4 }, { 10363, 10, -4 }, { -19764, 10, -4 }, { 794, 10, -4 }, { 5738, 10, -4 }, { 28006, 10, -4 }, { 23647, 10, -4 }, { 24288, 10, -4 }, { 2623, 10, -3 }, { 23222, 10, -4 }, { 254, 10, -2 }, { 26973, 10, -4 }, { 4476, 10, -4 }, { 26255, 10, -4 }, { -9233, 10, -4 }, { 34753, 10, -4 }, { -10472, 10, -4 }, { -22504, 10, -4 }, { -2878, 10, -4 }, { -26737, 10, -4 }, { -28419, 10, -4 }, { -29965, 10, -4 }, { -25108, 10, -4 }, { -42608, 10, -4 }, { -6395, 10, -4 }, { -51286, 10, -4 }, { -6997, 10, -4 }, { 38496, 10, -4 }, { 31289, 10, -4 }, { 16123, 10, -4 }, { 32716, 10, -4 }, { 5106, 10, -4 }, { 1946, 10, -3 }, { 34823, 10, -4 }, { 4211, 10, -3 }, { 39374, 10, -4 }, { -32516, 10, -4 }, { -19826, 10, -4 }, { -35811, 10, -4 }, { -33042, 10, -4 }, { -35474, 10, -4 }, { -36791, 10, -4 }, { -18359, 10, -4 }, { -47836, 10, -4 }, { -40567, 10, -4 }, { -7041, 10, -4 }, { 3016, 10, -4 }, { 15765, 10, -4 }, { 2486, 10, -4 }, { -46197, 10, -4 }, { -53288, 10, -4 }, { -60813, 10, -4 }, { -6494, 10, -4 }, { -16466, 10, -4 }, { 1252, 10, -4 } }, z { { 23556, 10, -4 }, { 11664, 10, -4 }, { 2237, 10, -4 }, { -22452, 10, -4 }, { -16845, 10, -4 }, { -13524, 10, -4 }, { -20204, 10, -4 }, { -14338, 10, -4 }, { 13515, 10, -4 }, { 16, 10, -4 }, { 5542, 10, -4 }, { -329, 10, -4 }, { 102, 10, -3 }, { -8187, 10, -4 }, { 3539, 10, -4 }, { 13127, 10, -4 }, { 10163, 10, -4 }, { -214, 10, -4 }, { -10488, 10, -4 }, { 174, 10, -3 }, { 26777, 10, -4 }, { 14237, 10, -4 }, { -1028, 10, -3 }, { -9156, 10, -4 }, { 1733, 10, -3 }, { -5581, 10, -4 }, { 11301, 10, -4 }, { 895, 10, -4 }, { 4586, 10, -4 }, { 921, 10, -3 }, { -12891, 10, -4 }, { -16826, 10, -4 }, { -1096, 10, -3 }, { -18699, 10, -4 }, { 12353, 10, -4 }, { -7822, 10, -4 }, { 24358, 10, -4 }, { -8371, 10, -4 }, { 13236, 10, -4 }, { -1996, 10, -4 }, { 33534, 10, -4 }, { 32141, 10, -4 }, { 9649, 10, -4 }, { 24834, 10, -4 }, { 13962, 10, -4 }, { 4009, 10, -4 }, { -24947, 10, -4 }, { 3547, 10, -4 }, { -21257, 10, -4 }, { -15154, 10, -4 }, { -25946, 10, -4 }, { -8528, 10, -4 }, { -2879, 10, -4 }, { -26858, 10, -4 }, { 3239, 10, -4 }, { 11904, 10, -4 }, { -17899, 10, -4 }, { -3232, 10, -4 }, { 11858, 10, -4 }, { 17475, 10, -4 }, { 33634, 10, -4 }, { 24973, 10, -4 }, { 23792, 10, -4 }, { 1709, 10, -4 }, { -12754, 10, -4 }, { -14316, 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 "0384468600000001" }, { 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 { 691825, 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 { 71362, 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 { "10190108 129 18335133203358773402", "11135926 11 18197765790476910748", "12422481 6 18266156474607439041", "14004853 49 17976529830237002812", "15264996 151 18114184069128480126", "15420108 30 17773027777203218199", "20764821 26 17985798597510523126", "20775530 9 18342165644657977556", "469060 322 18050867532507785987", "5265222 85 17693105471065958749" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72171, 10, -2 }, { 1501, 10, -2 }, { 621, 10, -2 }, { 229, 10, -2 }, { 2025, 10, -2 }, { 26, 10, -1 }, { 52, 10, -2 }, { 874, 10, -2 }, { 441, 10, -2 }, { -856, 10, -2 }, { 193, 10, -2 }, { -103, 10, -2 }, { 6, 10, -2 }, { -78, 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 { 1456976, 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 { 4235, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 108, 100, 33, 41, 80, 126, 91, 97, 10, 48, 8, 43, 73, 98, 81, 61, 78, 45, 102, 75, 103, 63, 13, 72, 84, 120, 57, 59, 53, 116, 38, 106, 42, 122, 15, 94, 32, 21, 115, 18, 86, 79, 67, 83, 19, 118, 119, 23, 96, 93, 124, 111, 117, 69, 101, 66, 82, 109, 3, 26, 64, 30, 68, 77, 36, 90, 52, 113, 37, 29, 4, 11, 28, 88, 56, 14, 58, 95, 55, 123, 110, 27, 74, 2, 114, 76, 112, 70, 25, 62, 9, 121, 12, 127, 35, 60, 22, 99, 107, 17, 92, 71, 7, 105, 47, 44, 65, 89, 16, 104, 87, 31, 50, 24, 49, 34, 51, 6, 125, 5, 20, 39, 54, 46, 85, 40 } } } } }, 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 -0.45", "10 -0.55", "11 -0.7", "12 -0.39", "13 -0.65", "14 -0.51", "15 -0.57", "16 -0.88", "17 0.44", "18 0.28", "19 0.58", "2 -0.08", "20 0.12", "21 0.37", "22 -0.14", "23 0.71", "24 0.63", "25 -0.15", "26 0.54", "27 -0.3", "28 0.14", "29 -0.11", "3 1.24", "30 0.46", "31 0.14", "32 0.42", "33 -0.29", "34 -0.29", "35 0.28", "36 0.28", "4 -0.57", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "48 0.15", "5 -0.65", "53 0.15", "54 0.15", "59 0.4", "6 -0.57", "60 0.4", "7 -0.57", "8 -0.22", "9 -0.55" } }, { 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 { 156, 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 11 acceptor", "1 13 donor", "1 14 acceptor", "1 16 donor", "1 27 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 15 16 30 cation", "3 5 6 23 anion", "4 12 17 18 19 rings", "5 2 15 28 29 30 rings", "6 1 12 17 20 21 22 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }