PC-Compounds ::= { { id { id cid 55763543 }, 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 }, element { s, f, f, f, o, o, o, n, n, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 26, 26, 26 }, aid2 { 12, 20, 25, 25, 25, 18, 9, 9, 13, 16, 18, 21, 11, 14, 15, 27, 12, 28, 29, 32, 33, 17, 30, 31, 34, 35, 36, 37, 38, 39, 25, 40, 41, 26, 42, 43, 19, 22, 23, 21, 24, 22, 44, 24, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, double, single, 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, double, single, double, single, single, 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 }, conformers { { x { { 35355, 10, -4 }, { -63817, 10, -4 }, { -47583, 10, -4 }, { -44932, 10, -4 }, { -31147, 10, -4 }, { 201, 10, -2 }, { 18702, 10, -4 }, { -30851, 10, -4 }, { 16686, 10, -4 }, { 59352, 10, -4 }, { 54931, 10, -4 }, { 39766, 10, -4 }, { -23028, 10, -4 }, { 74569, 10, -4 }, { 53367, 10, -4 }, { -45351, 10, -4 }, { -2038, 10, -3 }, { -24836, 10, -4 }, { -10329, 10, -4 }, { 17503, 10, -4 }, { 10278, 10, -4 }, { -3638, 10, -4 }, { -3103, 10, -4 }, { 10813, 10, -4 }, { -50404, 10, -4 }, { -12023, 10, -4 }, { 55556, 10, -4 }, { 5885, 10, -3 }, { 59564, 10, -4 }, { -13517, 10, -4 }, { -28366, 10, -4 }, { 35003, 10, -4 }, { 35824, 10, -4 }, { 78948, 10, -4 }, { 77437, 10, -4 }, { 78993, 10, -4 }, { 55642, 10, -4 }, { 42511, 10, -4 }, { 57409, 10, -4 }, { -48141, 10, -4 }, { -50023, 10, -4 }, { -29923, 10, -4 }, { -15345, 10, -4 }, { -9316, 10, -4 }, { -822, 10, -3 }, { 1616, 10, -3 }, { -17002, 10, -4 }, { -2205, 10, -4 }, { -10484, 10, -4 } }, y { { -9217, 10, -4 }, { 15209, 10, -4 }, { 13644, 10, -4 }, { 25449, 10, -4 }, { -1221, 10, -3 }, { -27952, 10, -4 }, { -40007, 10, -4 }, { 565, 10, -4 }, { -29386, 10, -4 }, { 21734, 10, -4 }, { 8455, 10, -4 }, { 6621, 10, -4 }, { 7064, 10, -4 }, { 2316, 10, -3 }, { 33516, 10, -4 }, { 1926, 10, -4 }, { -2137, 10, -4 }, { -656, 10, -3 }, { -7342, 10, -4 }, { -8842, 10, -4 }, { -18543, 10, -4 }, { -17794, 10, -4 }, { 2359, 10, -4 }, { 161, 10, -3 }, { 1417, 10, -3 }, { 4507, 10, -4 }, { 22075, 10, -4 }, { 7966, 10, -4 }, { 196, 10, -4 }, { 1063, 10, -3 }, { 16025, 10, -4 }, { 14611, 10, -4 }, { 6847, 10, -4 }, { 23117, 10, -4 }, { 32508, 10, -4 }, { 14894, 10, -4 }, { 32878, 10, -4 }, { 34083, 10, -4 }, { 43003, 10, -4 }, { 2174, 10, -4 }, { -6947, 10, -4 }, { -5306, 10, -4 }, { -11302, 10, -4 }, { -25405, 10, -4 }, { 1053, 10, -3 }, { 9237, 10, -4 }, { 13468, 10, -4 }, { 7407, 10, -4 }, { -2382, 10, -4 } }, z { { 10193, 10, -4 }, { 151, 10, -3 }, { 15983, 10, -4 }, { -2221, 10, -4 }, { 16352, 10, -4 }, { -16498, 10, -4 }, { 1794, 10, -4 }, { -322, 10, -3 }, { -4532, 10, -4 }, { -414, 10, -3 }, { 2324, 10, -4 }, { 2452, 10, -4 }, { -13644, 10, -4 }, { -4737, 10, -4 }, { 3585, 10, -4 }, { -4417, 10, -4 }, { -25501, 10, -4 }, { 7319, 10, -4 }, { 7916, 10, -4 }, { 9068, 10, -4 }, { 2123, 10, -4 }, { 1548, 10, -4 }, { 14863, 10, -4 }, { 15438, 10, -4 }, { 279, 10, -3 }, { -3635, 10, -3 }, { -14431, 10, -4 }, { 12572, 10, -4 }, { -3234, 10, -4 }, { -9587, 10, -4 }, { -17016, 10, -4 }, { 8171, 10, -4 }, { -7762, 10, -4 }, { 5302, 10, -4 }, { -9668, 10, -4 }, { -10394, 10, -4 }, { 14281, 10, -4 }, { 2367, 10, -4 }, { -122, 10, -4 }, { -15002, 10, -4 }, { -5, 10, -4 }, { -29881, 10, -4 }, { -22322, 10, -4 }, { -3767, 10, -4 }, { 19884, 10, -4 }, { 21042, 10, -4 }, { -40184, 10, -4 }, { -32474, 10, -4 }, { -44714, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0352E25700000002" }, { 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 { 620743, 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 { 40699, 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 { "10369192 42 18336269041334577260", "105312 117 18339080518711053078", "107951 10 17346877875193605943", "11578080 2 18410020913829084667", "12166972 35 11241975879886666324", "12293681 160 17917716829208241672", "12422481 6 17385443245532723220", "12633257 1 15502657165370413220", "12892183 10 15285902638357418624", "12969540 114 18339068411161237704", "13911852 28 8934732080238359144", "15163728 17 18409173225134809942", "15183329 4 15841558470120989032", "15510800 12 12175628433903829060", "16752209 62 14764055711138204939", "17980427 23 17386289912346060862", "20771845 171 17202484399396818693", "21307412 95 14117523176769257868", "21344244 181 12462989053482065933", "22849339 104 15697705017325778493", "23557571 272 16951412009525427175", "23559900 14 18193558869994973266", "2838139 119 18261100890463437732", "392239 28 15140682509404252264", "5104073 3 11819576770488525197", "5718773 13 9799401218487728385", "57527585 21 18192120785963086525" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48953, 10, -2 }, { 1423, 10, -2 }, { 335, 10, -2 }, { 21, 10, -1 }, { 12, 10, 0 }, { 154, 10, -2 }, { 215, 10, -2 }, { -1661, 10, -2 }, { -115, 10, -2 }, { 324, 10, -2 }, { 33, 10, -2 }, { -187, 10, -2 }, { -14, 10, -2 }, { -7, 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 { 977588, 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 { 2942, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 14, 44, 69, 72, 36, 76, 82, 110, 116, 91, 100, 51, 107, 99, 119, 54, 12, 92, 61, 102, 30, 42, 52, 94, 58, 103, 48, 22, 33, 115, 35, 29, 89, 75, 65, 17, 88, 85, 59, 20, 112, 87, 96, 8, 70, 43, 120, 67, 101, 40, 38, 80, 34, 77, 105, 98, 31, 56, 53, 83, 79, 68, 41, 55, 60, 97, 11, 47, 122, 64, 25, 118, 93, 81, 90, 108, 15, 18, 86, 26, 73, 7, 117, 32, 84, 62, 46, 45, 49, 78, 66, 95, 114, 4, 9, 123, 10, 111, 106, 24, 19, 23, 27, 6, 1, 57, 121, 13, 5, 21, 71, 37, 50, 3, 63, 109, 104, 113, 28, 39, 16, 74 } } } } }, 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 { "23", "1 -0.33", "12 0.23", "13 0.3", "16 0.3", "18 0.54", "19 0.09", "2 -0.34", "20 0.1", "21 0.13", "22 -0.15", "23 -0.15", "24 -0.15", "25 1.02", "3 -0.34", "4 -0.34", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.66", "9 0.91" } }, { 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 { 11, 10, 0 } }, { 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 26 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "3 10 14 15 hydrophobe", "4 1 10 11 12 hydrophobe", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 26, 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 1 } } }