PC-Compounds ::= { { id { id cid 54636052 }, 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, 70, 71, 72, 73, 74, 75, 76 }, element { cl, s, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38 }, aid2 { 39, 7, 8, 12, 34, 14, 27, 19, 25, 20, 22, 15, 16, 20, 17, 22, 23, 20, 26, 55, 30, 72, 14, 15, 18, 40, 17, 41, 42, 43, 19, 21, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 24, 56, 57, 58, 25, 28, 29, 31, 32, 59, 60, 61, 62, 30, 63, 33, 64, 33, 65, 66, 67, 68, 69, 70, 71, 35, 36, 37, 73, 38, 74, 39, 75, 39, 76 }, order { single, double, double, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 18, bottom 15, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 17, bottom 13, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 9, top 21, bottom 19, below 44, 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, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 31962, 10, -4 }, { 56796, 10, -4 }, { -39598, 10, -4 }, { -8959, 10, -4 }, { -32455, 10, -4 }, { -553, 10, -4 }, { 5478, 10, -3 }, { 70209, 10, -4 }, { -37302, 10, -4 }, { -4429, 10, -4 }, { -45788, 10, -4 }, { 46518, 10, -4 }, { -34131, 10, -4 }, { -29285, 10, -4 }, { -43955, 10, -4 }, { -30344, 10, -4 }, { -16471, 10, -4 }, { -40839, 10, -4 }, { -15446, 10, -4 }, { -38103, 10, -4 }, { -37812, 10, -4 }, { 1505, 10, -4 }, { -148, 10, -4 }, { 103, 10, -2 }, { 4671, 10, -4 }, { -47579, 10, -4 }, { -38145, 10, -4 }, { 24054, 10, -4 }, { 1318, 10, -3 }, { 32403, 10, -4 }, { -61288, 10, -4 }, { -36441, 10, -4 }, { 26994, 10, -4 }, { 49798, 10, -4 }, { 54327, 10, -4 }, { 39754, 10, -4 }, { 48812, 10, -4 }, { 34239, 10, -4 }, { 38767, 10, -4 }, { -25455, 10, -4 }, { -27202, 10, -4 }, { -52192, 10, -4 }, { -48769, 10, -4 }, { -30596, 10, -4 }, { -15386, 10, -4 }, { -16833, 10, -4 }, { -43401, 10, -4 }, { -34206, 10, -4 }, { -50078, 10, -4 }, { -11231, 10, -4 }, { -13975, 10, -4 }, { -37567, 10, -4 }, { -48319, 10, -4 }, { -33362, 10, -4 }, { -49107, 10, -4 }, { -6418, 10, -4 }, { 10296, 10, -4 }, { -1144, 10, -4 }, { -47034, 10, -4 }, { -42111, 10, -4 }, { -44292, 10, -4 }, { -27822, 10, -4 }, { 28199, 10, -4 }, { 9401, 10, -4 }, { -6284, 10, -3 }, { -69234, 10, -4 }, { -62442, 10, -4 }, { -37252, 10, -4 }, { -26586, 10, -4 }, { -36759, 10, -4 }, { 33283, 10, -4 }, { 49425, 10, -4 }, { 62089, 10, -4 }, { 36092, 10, -4 }, { 52426, 10, -4 }, { 26417, 10, -4 } }, y { { -47962, 10, -4 }, { 9431, 10, -4 }, { -13936, 10, -4 }, { 16649, 10, -4 }, { 1747, 10, -4 }, { 16102, 10, -4 }, { 1351, 10, -3 }, { 9025, 10, -4 }, { 11767, 10, -4 }, { -4212, 10, -4 }, { -9638, 10, -4 }, { 18785, 10, -4 }, { 9234, 10, -4 }, { -5474, 10, -4 }, { 11593, 10, -4 }, { 24452, 10, -4 }, { -7594, 10, -4 }, { 13799, 10, -4 }, { 22666, 10, -4 }, { 1339, 10, -4 }, { 32105, 10, -4 }, { 8351, 10, -4 }, { -13878, 10, -4 }, { 13116, 10, -4 }, { 17265, 10, -4 }, { -21066, 10, -4 }, { -27221, 10, -4 }, { 13732, 10, -4 }, { 21585, 10, -4 }, { 18194, 10, -4 }, { -27344, 10, -4 }, { -31212, 10, -4 }, { 22036, 10, -4 }, { -6745, 10, -4 }, { -15319, 10, -4 }, { -10918, 10, -4 }, { -28064, 10, -4 }, { -23663, 10, -4 }, { -32237, 10, -4 }, { 15718, 10, -4 }, { -8538, 10, -4 }, { 4443, 10, -4 }, { 21403, 10, -4 }, { 30719, 10, -4 }, { -17924, 10, -4 }, { -1504, 10, -4 }, { 24438, 10, -4 }, { 12473, 10, -4 }, { 8247, 10, -4 }, { 32614, 10, -4 }, { 16433, 10, -4 }, { 26827, 10, -4 }, { 33519, 10, -4 }, { 41994, 10, -4 }, { -10649, 10, -4 }, { -12799, 10, -4 }, { -12323, 10, -4 }, { -24008, 10, -4 }, { -17622, 10, -4 }, { -33983, 10, -4 }, { -28437, 10, -4 }, { -30126, 10, -4 }, { 10638, 10, -4 }, { 24719, 10, -4 }, { -35815, 10, -4 }, { -20031, 10, -4 }, { -30934, 10, -4 }, { -39452, 10, -4 }, { -26607, 10, -4 }, { -35532, 10, -4 }, { 25798, 10, -4 }, { 19539, 10, -4 }, { -12235, 10, -4 }, { -4467, 10, -4 }, { -34633, 10, -4 }, { -2678, 10, -3 } }, z { { 378, 10, -4 }, { 6205, 10, -4 }, { -23433, 10, -4 }, { 3176, 10, -4 }, { 27769, 10, -4 }, { -29995, 10, -4 }, { 19983, 10, -4 }, { 703, 10, -4 }, { 7285, 10, -4 }, { -18976, 10, -4 }, { 1306, 10, -3 }, { -3976, 10, -4 }, { -17719, 10, -4 }, { -18358, 10, -4 }, { -5975, 10, -4 }, { 10799, 10, -4 }, { -26647, 10, -4 }, { -30748, 10, -4 }, { 14359, 10, -4 }, { 16792, 10, -4 }, { 21742, 10, -4 }, { -20682, 10, -4 }, { -8842, 10, -4 }, { -9842, 10, -4 }, { 2362, 10, -4 }, { 21732, 10, -4 }, { -18685, 10, -4 }, { -12119, 10, -4 }, { 12534, 10, -4 }, { -1909, 10, -4 }, { 19545, 10, -4 }, { 19488, 10, -4 }, { 10377, 10, -4 }, { 4563, 10, -4 }, { -5464, 10, -4 }, { 13297, 10, -4 }, { -6758, 10, -4 }, { 12003, 10, -4 }, { 1975, 10, -4 }, { -16201, 10, -4 }, { -8044, 10, -4 }, { -6369, 10, -4 }, { -7067, 10, -4 }, { 1784, 10, -4 }, { -30125, 10, -4 }, { -35739, 10, -4 }, { -30226, 10, -4 }, { -39343, 10, -4 }, { -32679, 10, -4 }, { 16285, 10, -4 }, { 23225, 10, -4 }, { 31324, 10, -4 }, { 18991, 10, -4 }, { 23267, 10, -4 }, { 3571, 10, -4 }, { 48, 10, -4 }, { -6061, 10, -4 }, { -12846, 10, -4 }, { 32129, 10, -4 }, { -26313, 10, -4 }, { -9765, 10, -4 }, { -1653, 10, -3 }, { -21678, 10, -4 }, { 22216, 10, -4 }, { 26306, 10, -4 }, { 21384, 10, -4 }, { 9257, 10, -4 }, { 26659, 10, -4 }, { 20788, 10, -4 }, { 9461, 10, -4 }, { 18391, 10, -4 }, { -13812, 10, -4 }, { -12409, 10, -4 }, { 21226, 10, -4 }, { -14629, 10, -4 }, { 18878, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341AE1400000001" }, { 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 { 1101499, 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 { 55843, 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 { "11135609 12 17822293534948466055", "11136257 43 17682415985288814579", "12128747 34 18409450254466973801", "12422481 6 17274553030857144406", "12633257 1 16630531768999977313", "131258 38 17404032903831124671", "13583140 156 18410291427917621185", "1361 87 17899418588968987918", "13627167 48 9150593769407774498", "15347590 135 17340383218932535696", "16067690 210 15841549652600993890", "19438510 23 12103305780169221115", "3459 110 18261115188008756451", "3886686 26 17978245863160775491", "460360 51 18412263900295564916", "469060 322 17559963280823578479", "508706 21 16588314881774025043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75318, 10, -2 }, { 1435, 10, -2 }, { 45, 10, -1 }, { 301, 10, -2 }, { 841, 10, -2 }, { 39, 10, -1 }, { 108, 10, -2 }, { 526, 10, -2 }, { -494, 10, -2 }, { 72, 10, -2 }, { -162, 10, -2 }, { -488, 10, -2 }, { -14, 10, -2 }, { 112, 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 { 1542018, 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 { 4376, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 106, 41, 145, 87, 123, 113, 21, 119, 62, 115, 136, 55, 111, 75, 32, 142, 22, 6, 151, 134, 118, 102, 141, 31, 103, 128, 39, 107, 33, 15, 91, 76, 112, 78, 84, 30, 129, 24, 48, 49, 139, 105, 88, 93, 120, 42, 150, 121, 143, 25, 144, 130, 44, 146, 12, 27, 108, 96, 154, 148, 132, 64, 127, 94, 138, 36, 11, 71, 95, 73, 35, 70, 18, 131, 26, 114, 29, 65, 155, 137, 109, 59, 16, 17, 77, 99, 38, 110, 47, 81, 58, 153, 50, 104, 40, 126, 124, 125, 149, 133, 61, 14, 13, 54, 68, 140, 82, 28, 85, 101, 100, 135, 45, 79, 37, 67, 34, 63, 74, 66, 5, 89, 53, 80, 3, 60, 8, 56, 83, 90, 92, 46, 9, 147, 4, 20, 97, 86, 57, 116, 23, 2, 98, 51, 117, 72, 43, 69, 19, 10, 7, 152, 52 } } } } }, 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 { "43", "1 -0.18", "10 -0.66", "11 -0.73", "12 -0.76", "14 0.28", "15 0.3", "16 0.3", "17 0.3", "19 0.28", "2 1.45", "20 0.69", "22 0.54", "23 0.3", "24 0.09", "25 0.08", "26 0.3", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.2", "33 -0.15", "34 -0.01", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.18", "4 -0.36", "5 -0.57", "55 0.37", "6 -0.57", "63 0.15", "64 0.15", "7 -0.65", "71 0.15", "72 0.42", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "8 -0.65", "9 -0.66" } }, { 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 { 88, 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 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 26 31 32 hydrophobe", "6 24 25 28 29 30 33 rings", "6 34 35 36 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }