PC-Compounds ::= { { id { id cid 5720363 }, 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 }, element { cl, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 15, 8, 10, 12, 8, 9, 10, 10, 12, 24, 8, 11, 12, 14, 21, 22, 13, 23, 15, 16, 20, 25, 17, 18, 26, 19, 27, 19, 28, 29, 30, 31 }, order { single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 12, right 11, rtop 23, rbottom 13, 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 }, conformers { { x { { -20845, 10, -4 }, { 16977, 10, -4 }, { 33338, 10, -4 }, { -11966, 10, -4 }, { 25624, 10, -4 }, { 10843, 10, -4 }, { 1643, 10, -4 }, { 1526, 10, -3 }, { 39191, 10, -4 }, { 24029, 10, -4 }, { -8933, 10, -4 }, { -773, 10, -4 }, { -23, 10, -1 }, { 44524, 10, -4 }, { -29161, 10, -4 }, { -29973, 10, -4 }, { -4253, 10, -3 }, { -43342, 10, -4 }, { -49621, 10, -4 }, { 48714, 10, -4 }, { 45637, 10, -4 }, { 39212, 10, -4 }, { -7655, 10, -4 }, { 9615, 10, -4 }, { 45196, 10, -4 }, { -25228, 10, -4 }, { -47576, 10, -4 }, { -48863, 10, -4 }, { -60031, 10, -4 }, { 52579, 10, -4 }, { 48361, 10, -4 } }, y { { -15991, 10, -4 }, { -16878, 10, -4 }, { 23471, 10, -4 }, { 16612, 10, -4 }, { 2991, 10, -4 }, { 19545, 10, -4 }, { -871, 10, -4 }, { -5885, 10, -4 }, { -1532, 10, -4 }, { 158, 10, -2 }, { -8648, 10, -4 }, { 12384, 10, -4 }, { -5203, 10, -4 }, { -8907, 10, -4 }, { -8118, 10, -4 }, { 1134, 10, -4 }, { -4639, 10, -4 }, { 4613, 10, -4 }, { 1728, 10, -4 }, { -21607, 10, -4 }, { 7091, 10, -4 }, { -7775, 10, -4 }, { -1846, 10, -3 }, { 28742, 10, -4 }, { -3542, 10, -4 }, { 3452, 10, -4 }, { -6813, 10, -4 }, { 9572, 10, -4 }, { 4439, 10, -4 }, { -26398, 10, -4 }, { -27415, 10, -4 } }, z { { -2119, 10, -3 }, { 12177, 10, -4 }, { -4761, 10, -4 }, { -5182, 10, -4 }, { 3532, 10, -4 }, { -4783, 10, -4 }, { 3682, 10, -4 }, { 693, 10, -3 }, { 6452, 10, -4 }, { -2165, 10, -4 }, { 6419, 10, -4 }, { -2451, 10, -4 }, { 3862, 10, -4 }, { -5378, 10, -4 }, { -8233, 10, -4 }, { 1407, 10, -3 }, { -10163, 10, -4 }, { 1214, 10, -3 }, { 24, 10, -4 }, { -4979, 10, -4 }, { 8482, 10, -4 }, { 15461, 10, -4 }, { 10939, 10, -4 }, { -8934, 10, -4 }, { -14812, 10, -4 }, { 23573, 10, -4 }, { -19543, 10, -4 }, { 2007, 10, -3 }, { -1478, 10, -4 }, { -13908, 10, -4 }, { 4171, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0057492B00000001" }, { 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 { 518583, 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 { 35522, 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 { "10366900 7 16805320011723364387", "10369192 42 16738077346549742380", "10906281 52 18189905378340735640", "11370993 70 16773799190360354231", "11471102 20 18187080688985220760", "11578080 2 17913736583999454713", "11796584 16 16845576413476177406", "12236239 1 18273496784665332099", "12553582 1 18261948557809054898", "12670546 56 17561360664811439242", "13140716 1 18042686281238702810", "13583140 156 15267048260040592474", "14115302 16 17489872643667002234", "14739800 52 12757436128574551158", "15536298 74 18410011069842916792", "15653759 3 16081081615170577785", "15848702 151 18272938184939106414", "16945 1 18114172047356698386", "17357779 13 18041273292558638724", "1813 80 18339370660625708214", "18186145 218 17749386005109889474", "19141452 34 18060136526982718358", "19422 9 18200875179110354287", "19489759 90 15841552942492635531", "19784866 140 17968380018529440082", "200 152 18342172267529229097", "20612939 158 18334580165525193780", "20645477 70 18334291002530435046", "21267235 1 18335711524541029139", "21728266 224 16844998100630265215", "22182313 1 17968360304582143748", "23175994 123 17894354375944713941", "23557571 272 14836140826851513688", "23559900 14 18335424629737811208", "23598291 2 18270954751993716087", "2871803 45 18040996211549587008", "29717793 49 18273491278311569453", "3286 77 17418084438567521962", "5104073 3 18261957461154707017", "573450 72 17346598569212197963", "633830 44 18186517739042115034", "77492 1 18272646879225107051", "9971528 1 18342173363162569096", "9981440 41 17190645196816843969" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38589, 10, -2 }, { 985, 10, -2 }, { 197, 10, -2 }, { 133, 10, -2 }, { 15, 10, -1 }, { 21, 10, -2 }, { -11, 10, -2 }, { -241, 10, -2 }, { -9, 10, -2 }, { 19, 10, -1 }, { -75, 10, -2 }, { -88, 10, -2 }, { -36, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 81866, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 8, 2, 4, 3, 5, 7 } } } } }, 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 { "29", "1 -0.18", "10 0.69", "11 -0.18", "12 0.62", "13 0.03", "14 -0.29", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.3", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 0.44" } }, { 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 { 34, 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 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 13 15 16 17 18 19 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }