PC-Compounds ::= { { id { id cid 60489810 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 22, 24, 11, 25, 7, 8, 11, 10, 12, 13, 21, 25, 52, 9, 26, 27, 10, 28, 29, 14, 15, 30, 31, 32, 16, 17, 33, 34, 18, 35, 36, 37, 38, 39, 40, 41, 42, 19, 20, 43, 44, 45, 46, 47, 48, 21, 49, 23, 50, 22, 23, 51, 25, 53, 54 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -40027, 10, -4 }, { 20963, 10, -4 }, { -5284, 10, -3 }, { 24146, 10, -4 }, { 6837, 10, -4 }, { -3099, 10, -3 }, { 37987, 10, -4 }, { 18636, 10, -4 }, { 48032, 10, -4 }, { 12026, 10, -4 }, { 16633, 10, -4 }, { 5187, 10, -4 }, { -5901, 10, -4 }, { 45613, 10, -4 }, { 62476, 10, -4 }, { 2959, 10, -4 }, { -5004, 10, -4 }, { -1109, 10, -3 }, { -7555, 10, -4 }, { 367, 10, -4 }, { -20714, 10, -4 }, { -23354, 10, -4 }, { -12748, 10, -4 }, { -47465, 10, -4 }, { -44174, 10, -4 }, { 3988, 10, -3 }, { 39185, 10, -4 }, { 26769, 10, -4 }, { 11662, 10, -4 }, { 4662, 10, -3 }, { 4324, 10, -4 }, { 19723, 10, -4 }, { 14836, 10, -4 }, { 2512, 10, -4 }, { -4352, 10, -4 }, { -13612, 10, -4 }, { 36085, 10, -4 }, { 53382, 10, -4 }, { 45926, 10, -4 }, { 69544, 10, -4 }, { 64392, 10, -4 }, { 64563, 10, -4 }, { -15202, 10, -4 }, { -2495, 10, -4 }, { -5299, 10, -4 }, { -15213, 10, -4 }, { -3305, 10, -4 }, { -19223, 10, -4 }, { -5513, 10, -4 }, { 8479, 10, -4 }, { -14554, 10, -4 }, { -28469, 10, -4 }, { -58326, 10, -4 }, { -44042, 10, -4 } }, y { { 19231, 10, -4 }, { 23221, 10, -4 }, { 612, 10, -4 }, { 2448, 10, -4 }, { -29761, 10, -4 }, { 5552, 10, -4 }, { 671, 10, -4 }, { -8347, 10, -4 }, { 6451, 10, -4 }, { -18924, 10, -4 }, { 13847, 10, -4 }, { -41954, 10, -4 }, { -25943, 10, -4 }, { 21441, 10, -4 }, { 3989, 10, -4 }, { 14967, 10, -4 }, { -39946, 10, -4 }, { -36901, 10, -4 }, { 9841, 10, -4 }, { 21076, 10, -4 }, { 10655, 10, -4 }, { 16896, 10, -4 }, { 2212, 10, -3 }, { 4857, 10, -4 }, { 3903, 10, -4 }, { -9991, 10, -4 }, { 5686, 10, -4 }, { -12785, 10, -4 }, { -4178, 10, -4 }, { 1602, 10, -4 }, { -14496, 10, -4 }, { -22762, 10, -4 }, { -44717, 10, -4 }, { -50574, 10, -4 }, { -17199, 10, -4 }, { -22947, 10, -4 }, { 23485, 10, -4 }, { 25787, 10, -4 }, { 26777, 10, -4 }, { 7908, 10, -4 }, { -6735, 10, -4 }, { 882, 10, -3 }, { -38507, 10, -4 }, { -31806, 10, -4 }, { -49043, 10, -4 }, { -45399, 10, -4 }, { -40528, 10, -4 }, { -32947, 10, -4 }, { 5222, 10, -4 }, { 25135, 10, -4 }, { 27104, 10, -4 }, { 305, 10, -3 }, { 5513, 10, -4 }, { -4289, 10, -4 } }, z { { 13803, 10, -4 }, { -1298, 10, -3 }, { -16821, 10, -4 }, { -2745, 10, -4 }, { 4855, 10, -4 }, { -12351, 10, -4 }, { -7087, 10, -4 }, { 5328, 10, -4 }, { 2945, 10, -4 }, { -339, 10, -3 }, { -6144, 10, -4 }, { -3084, 10, -4 }, { 10986, 10, -4 }, { 474, 10, -3 }, { -1473, 10, -4 }, { -1317, 10, -4 }, { -14173, 10, -4 }, { 2014, 10, -3 }, { -8906, 10, -4 }, { 10924, 10, -4 }, { -4186, 10, -4 }, { 8061, 10, -4 }, { 15569, 10, -4 }, { 599, 10, -3 }, { -8685, 10, -4 }, { -8781, 10, -4 }, { -1677, 10, -3 }, { 11212, 10, -4 }, { 12619, 10, -4 }, { 12685, 10, -4 }, { -9761, 10, -4 }, { -10222, 10, -4 }, { -7533, 10, -4 }, { 3117, 10, -4 }, { 17409, 10, -4 }, { 38, 10, -2 }, { 9703, 10, -4 }, { 11138, 10, -4 }, { -4815, 10, -4 }, { 5915, 10, -4 }, { -2584, 10, -4 }, { -11079, 10, -4 }, { -105, 10, -2 }, { -21029, 10, -4 }, { -20296, 10, -4 }, { 14619, 10, -4 }, { 26941, 10, -4 }, { 26332, 10, -4 }, { -18545, 10, -4 }, { 16915, 10, -4 }, { 25066, 10, -4 }, { -21877, 10, -4 }, { 7164, 10, -4 }, { 10947, 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 "039B005200000001" }, { 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 { 614899, 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 { 35539, 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 { "10090160 65 18409731737859766317", "10688039 33 17246968732633329619", "1100329 8 18268707376028078284", "11069576 57 18055611959731132991", "11370993 70 18333730225783245993", "11578080 2 17557417992767089264", "12156800 1 17906699812444275155", "12236239 1 18202565064374845372", "12422481 6 17900578784183908563", "12553582 1 16966328890922823075", "13052359 8 18260832656527964042", "13083527 12 17608912215151999066", "13583140 156 16805608100807760384", "14787075 74 18131348622385769584", "17138139 8 17983831627322887375", "17492 54 18262224582509014519", "17980427 23 12829503531853675523", "20028762 73 18129373822477884806", "20197701 30 18335412478557652724", "20511986 3 18058437717584177941", "20587220 17 17483719669930376387", "21344244 181 18059867163914315190", "21421861 104 17983027648025687825", "23419403 2 16555083427209945666", "23566358 27 17911246013772957007", "3383291 50 18270396084809315630", "34934 24 17987521407920406649", "352729 6 18265353839640323552", "4258327 124 17897174731077308604", "4340502 62 18337966627153221873", "4409770 3 18266467683732774242", "484989 97 18120088640160345991", "5486654 2 18341612637780959756", "59755656 520 18410572890615435486", "6287921 2 17697592195502832179", "7097593 13 17550115761857651625" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49166, 10, -2 }, { 962, 10, -2 }, { 468, 10, -2 }, { 153, 10, -2 }, { 423, 10, -2 }, { 722, 10, -2 }, { -17, 10, -2 }, { -638, 10, -2 }, { 123, 10, -2 }, { -4, 10, -2 }, { -94, 10, -2 }, { -137, 10, -2 }, { 43, 10, -2 }, { -37, 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 { 991931, 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 { 2904, 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, 9, 149, 101, 115, 123, 86, 211, 106, 201, 100, 35, 132, 107, 121, 69, 34, 62, 207, 90, 63, 44, 16, 152, 202, 25, 93, 139, 122, 127, 159, 55, 208, 110, 82, 12, 67, 33, 3, 5, 153, 126, 174, 45, 156, 166, 155, 79, 212, 27, 65, 94, 190, 140, 148, 128, 180, 175, 165, 191, 97, 154, 118, 187, 117, 75, 181, 167, 73, 119, 129, 21, 142, 146, 87, 137, 172, 112, 91, 17, 135, 10, 111, 98, 54, 99, 184, 186, 89, 124, 206, 116, 24, 52, 2, 88, 60, 204, 56, 170, 74, 182, 120, 6, 213, 109, 157, 178, 131, 183, 176, 198, 192, 57, 68, 7, 197, 48, 130, 43, 36, 173, 103, 37, 42, 160, 19, 70, 49, 26, 92, 138, 13, 51, 162, 199, 66, 8, 136, 196, 203, 96, 18, 20, 41, 134, 50, 144, 38, 193, 76, 108, 189, 125, 4, 179, 53, 81, 47, 194, 113, 163, 143, 141, 200, 59, 31, 46, 209, 114, 29, 104, 151, 58, 188, 158, 177, 169, 40, 147, 168, 72, 195, 22, 80, 83, 28, 30, 71, 105, 102, 39, 133, 95, 84, 15, 145, 32, 14, 85, 205, 164, 61, 185, 77, 11, 23, 161, 64, 171, 78, 150, 210 } } } } }, 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 { "24", "1 -0.33", "10 0.27", "11 0.54", "12 0.27", "13 0.27", "16 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 0.1", "23 -0.15", "24 0.29", "25 0.57", "3 -0.57", "4 -0.66", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.37", "6 -0.55", "7 0.3", "8 0.3" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "3 9 14 15 hydrophobe", "6 1 6 21 22 24 25 rings", "6 16 19 20 21 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }