PC-Compounds ::= { { id { id cid 71152239 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26 }, aid2 { 16, 50, 16, 25, 52, 25, 6, 7, 10, 27, 8, 28, 29, 9, 30, 31, 11, 32, 33, 12, 16, 34, 14, 15, 13, 35, 36, 18, 19, 17, 37, 38, 20, 39, 21, 40, 25, 41, 42, 23, 43, 24, 44, 22, 45, 22, 46, 47, 26, 48, 26, 49, 51 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 27, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 12, bottom 16, below 34, 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 }, conformers { { x { { 22162, 10, -4 }, { 34387, 10, -4 }, { -85915, 10, -4 }, { -77789, 10, -4 }, { 221, 10, -4 }, { -11772, 10, -4 }, { 13377, 10, -4 }, { -25379, 10, -4 }, { 26235, 10, -4 }, { 269, 10, -4 }, { -36877, 10, -4 }, { 38691, 10, -4 }, { -50763, 10, -4 }, { -6415, 10, -4 }, { 6999, 10, -4 }, { 28094, 10, -4 }, { -62489, 10, -4 }, { 3971, 10, -3 }, { 49069, 10, -4 }, { -6369, 10, -4 }, { 7045, 10, -4 }, { 361, 10, -4 }, { 5111, 10, -3 }, { 60469, 10, -4 }, { -75916, 10, -4 }, { 61488, 10, -4 }, { -716, 10, -4 }, { -11077, 10, -4 }, { -11243, 10, -4 }, { 12592, 10, -4 }, { 1397, 10, -3 }, { -26231, 10, -4 }, { -26432, 10, -4 }, { 25524, 10, -4 }, { -36164, 10, -4 }, { -35847, 10, -4 }, { -51931, 10, -4 }, { -51265, 10, -4 }, { -11647, 10, -4 }, { 12109, 10, -4 }, { -6208, 10, -3 }, { -61742, 10, -4 }, { 3191, 10, -3 }, { 48416, 10, -4 }, { -11564, 10, -4 }, { 12237, 10, -4 }, { 389, 10, -4 }, { 51927, 10, -4 }, { 68555, 10, -4 }, { 2351, 10, -3 }, { 70369, 10, -4 }, { -94765, 10, -4 } }, y { { -607, 10, -4 }, { 17581, 10, -4 }, { 14823, 10, -4 }, { -624, 10, -4 }, { 1909, 10, -4 }, { 9275, 10, -4 }, { 9053, 10, -4 }, { 3787, 10, -4 }, { 2875, 10, -4 }, { -12889, 10, -4 }, { 11497, 10, -4 }, { 6071, 10, -4 }, { 629, 10, -3 }, { -22027, 10, -4 }, { -17317, 10, -4 }, { 7604, 10, -4 }, { 13231, 10, -4 }, { 18274, 10, -4 }, { -3211, 10, -4 }, { -35595, 10, -4 }, { -30885, 10, -4 }, { -40023, 10, -4 }, { 21197, 10, -4 }, { -29, 10, -3 }, { 8088, 10, -4 }, { 11914, 10, -4 }, { 2831, 10, -4 }, { 8606, 10, -4 }, { 19933, 10, -4 }, { 19528, 10, -4 }, { 9456, 10, -4 }, { 4421, 10, -4 }, { -673, 10, -3 }, { -8052, 10, -4 }, { 22104, 10, -4 }, { 1094, 10, -3 }, { 7245, 10, -4 }, { -4463, 10, -4 }, { -18734, 10, -4 }, { -10549, 10, -4 }, { 23978, 10, -4 }, { 11714, 10, -4 }, { 25804, 10, -4 }, { -12749, 10, -4 }, { -42712, 10, -4 }, { -34332, 10, -4 }, { -50585, 10, -4 }, { 30718, 10, -4 }, { -7514, 10, -4 }, { 2504, 10, -4 }, { 14194, 10, -4 }, { 11776, 10, -4 } }, z { { 2975, 10, -3 }, { 24009, 10, -4 }, { -8707, 10, -4 }, { 5888, 10, -4 }, { 4471, 10, -4 }, { -1991, 10, -4 }, { 366, 10, -4 }, { 2514, 10, -4 }, { 635, 10, -3 }, { 94, 10, -3 }, { -4019, 10, -4 }, { -1834, 10, -4 }, { -104, 10, -4 }, { 9088, 10, -4 }, { -10446, 10, -4 }, { 20712, 10, -4 }, { -7035, 10, -4 }, { -8511, 10, -4 }, { -2645, 10, -4 }, { 5849, 10, -4 }, { -13686, 10, -4 }, { -5538, 10, -4 }, { -16001, 10, -4 }, { -10134, 10, -4 }, { -2474, 10, -4 }, { -16812, 10, -4 }, { 15374, 10, -4 }, { -12929, 10, -4 }, { 573, 10, -4 }, { 3621, 10, -4 }, { -10586, 10, -4 }, { 13425, 10, -4 }, { -312, 10, -4 }, { 6668, 10, -4 }, { -1313, 10, -4 }, { -14928, 10, -4 }, { 10769, 10, -4 }, { -226, 10, -3 }, { 18025, 10, -4 }, { -17205, 10, -4 }, { -4933, 10, -4 }, { -1786, 10, -3 }, { -793, 10, -3 }, { 2522, 10, -4 }, { 12199, 10, -4 }, { -22581, 10, -4 }, { -8065, 10, -4 }, { -21163, 10, -4 }, { -10761, 10, -4 }, { 38954, 10, -4 }, { -22633, 10, -4 }, { -5769, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DB26F00000001" }, { 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 { 569948, 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 { 40714, 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 { "107951 10 18041290945428762706", "10906281 52 18114471080861744217", "11719270 70 18409443662156462755", "11991303 11 18334860571124113503", "12106331 60 18045219603802234011", "12516196 113 9223230741363849501", "12714826 92 17843140340247077790", "12730499 353 18343302548751216939", "12788726 201 17829039158669929626", "13257819 37 18337121132454311054", "13540713 4 17700973512349954602", "13692114 37 18059839693551565255", "14118638 360 18200027336673852821", "17980427 23 17240770635574696975", "20505436 4 17749106742632199722", "21344244 246 18058177116022036678", "21521239 73 17632302224509089374", "21781051 124 18410296925559922539", "22956985 138 17757538664666146091", "23559900 14 18129666430516007488", "249057 3 18335427881186212900", "27425 322 17386300903705084182", "57359948 33 17896877652694999293", "57527295 17 16628865897509755980", "59755656 215 18201720622432960813", "9658208 31 18200866395881375467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51159, 10, -2 }, { 1771, 10, -2 }, { 333, 10, -2 }, { 175, 10, -2 }, { 3647, 10, -2 }, { 478, 10, -2 }, { 122, 10, -2 }, { -1533, 10, -2 }, { -644, 10, -2 }, { -24, 10, -2 }, { -88, 10, -2 }, { -26, 10, -1 }, { -37, 10, -2 }, { 31, 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 { 1057126, 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 { 2901, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 63, 128, 99, 184, 35, 194, 57, 135, 118, 96, 89, 48, 197, 206, 190, 154, 199, 155, 14, 214, 90, 81, 108, 110, 125, 240, 236, 39, 133, 203, 40, 163, 66, 156, 176, 183, 220, 113, 212, 146, 129, 88, 226, 67, 211, 242, 193, 29, 139, 202, 47, 6, 143, 229, 227, 83, 141, 142, 130, 228, 160, 26, 230, 186, 238, 18, 244, 182, 54, 178, 152, 218, 7, 94, 68, 72, 109, 173, 225, 64, 166, 77, 34, 43, 162, 222, 161, 150, 145, 4, 223, 69, 10, 70, 12, 243, 103, 170, 234, 241, 215, 41, 102, 22, 175, 231, 239, 8, 19, 245, 216, 180, 149, 51, 189, 44, 213, 73, 124, 53, 100, 132, 122, 217, 140, 28, 120, 91, 117, 147, 169, 235, 219, 105, 11, 144, 207, 50, 200, 164, 126, 115, 45, 9, 93, 106, 196, 116, 107, 30, 56, 209, 87, 171, 131, 232, 85, 153, 205, 185, 123, 24, 74, 97, 174, 204, 15, 192, 148, 86, 13, 33, 159, 136, 167, 119, 65, 188, 112, 157, 38, 210, 37, 98, 134, 114, 61, 76, 208, 84, 36, 191, 201, 58, 31, 138, 25, 158, 71, 55, 95, 121, 5, 32, 92, 2, 237, 177, 127, 101, 187, 17, 79, 27, 20, 3, 49, 233, 52, 181, 59, 23, 82, 75, 21, 246, 151, 224, 195, 60, 168, 179, 137, 198, 165, 62, 172, 16, 78, 104, 46, 42, 80, 221, 111 } } } } }, 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 -0.65", "10 -0.14", "12 -0.14", "14 -0.15", "15 -0.15", "16 0.66", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.66", "26 -0.15", "3 -0.65", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "50 0.5", "51 0.15", "52 0.5", "9 0.2" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 2 16 anion", "3 3 4 25 anion", "6 10 14 15 20 21 22 rings", "6 12 18 19 23 24 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }