PC-Compounds ::= { { id { id cid 6604928 }, 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 }, element { s, o, o, n, n, n, n, n, 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 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 23, 23, 23 }, aid2 { 22, 23, 8, 8, 9, 19, 42, 10, 20, 43, 19, 22, 20, 22, 21, 11, 12, 24, 13, 14, 25, 15, 26, 27, 16, 28, 29, 17, 30, 31, 18, 32, 33, 16, 34, 35, 36, 37, 18, 38, 39, 40, 41, 21, 21, 44, 45, 46 }, order { single, single, single, double, single, single, single, single, single, single, double, single, 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, single, double, 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 }, conformers { { x { { 1143, 10, -4 }, { -12838, 10, -4 }, { 909, 10, -3 }, { -2495, 10, -3 }, { 23126, 10, -4 }, { -11998, 10, -4 }, { 12074, 10, -4 }, { -1593, 10, -4 }, { -37491, 10, -4 }, { 36182, 10, -4 }, { -48995, 10, -4 }, { -41292, 10, -4 }, { 40391, 10, -4 }, { 46924, 10, -4 }, { -52512, 10, -4 }, { -47508, 10, -4 }, { 45743, 10, -4 }, { 49879, 10, -4 }, { -12555, 10, -4 }, { 11076, 10, -4 }, { -933, 10, -4 }, { 317, 10, -4 }, { 16718, 10, -4 }, { -37002, 10, -4 }, { 36314, 10, -4 }, { -4651, 10, -3 }, { -5763, 10, -3 }, { -48856, 10, -4 }, { -32903, 10, -4 }, { 48504, 10, -4 }, { 32346, 10, -4 }, { 43886, 10, -4 }, { 55989, 10, -4 }, { -63282, 10, -4 }, { -47514, 10, -4 }, { -39989, 10, -4 }, { -55592, 10, -4 }, { 54127, 10, -4 }, { 37929, 10, -4 }, { 44041, 10, -4 }, { 60449, 10, -4 }, { -2535, 10, -3 }, { 22655, 10, -4 }, { 17983, 10, -4 }, { 25213, 10, -4 }, { 16554, 10, -4 } }, y { { -38958, 10, -4 }, { 25405, 10, -4 }, { 26425, 10, -4 }, { 4083, 10, -4 }, { 6324, 10, -4 }, { -15716, 10, -4 }, { -14596, 10, -4 }, { 19868, 10, -4 }, { -3143, 10, -4 }, { 77, 10, -4 }, { 6024, 10, -4 }, { -7349, 10, -4 }, { -378, 10, -3 }, { 10081, 10, -4 }, { 13676, 10, -4 }, { 5116, 10, -4 }, { 9124, 10, -4 }, { 18051, 10, -4 }, { -2079, 10, -4 }, { -1141, 10, -4 }, { 5657, 10, -4 }, { -21164, 10, -4 }, { -41983, 10, -4 }, { -11696, 10, -4 }, { -8506, 10, -4 }, { 12783, 10, -4 }, { -2, 10, -4 }, { -15284, 10, -4 }, { -11102, 10, -4 }, { -11151, 10, -4 }, { -8111, 10, -4 }, { 1658, 10, -3 }, { 4725, 10, -4 }, { 15527, 10, -4 }, { 2343, 10, -3 }, { 1067, 10, -3 }, { 2496, 10, -4 }, { 7117, 10, -4 }, { 14082, 10, -4 }, { 27328, 10, -4 }, { 20846, 10, -4 }, { 13364, 10, -4 }, { 15466, 10, -4 }, { -52749, 10, -4 }, { -38237, 10, -4 }, { -37172, 10, -4 } }, z { { -3978, 10, -4 }, { -3611, 10, -4 }, { -3659, 10, -4 }, { -3658, 10, -4 }, { -3834, 10, -4 }, { -3824, 10, -4 }, { -3884, 10, -4 }, { -3668, 10, -4 }, { -3659, 10, -4 }, { -3905, 10, -4 }, { -7635, 10, -4 }, { 10484, 10, -4 }, { 10224, 10, -4 }, { -7989, 10, -4 }, { 5106, 10, -4 }, { 16739, 10, -4 }, { 16394, 10, -4 }, { 4696, 10, -4 }, { -3747, 10, -4 }, { -3807, 10, -4 }, { -374, 10, -3 }, { -389, 10, -3 }, { 4844, 10, -4 }, { -10492, 10, -4 }, { -10717, 10, -4 }, { -15883, 10, -4 }, { -10711, 10, -4 }, { 10035, 10, -4 }, { 16428, 10, -4 }, { 9738, 10, -4 }, { 1625, 10, -3 }, { -16259, 10, -4 }, { -11069, 10, -4 }, { 5766, 10, -4 }, { 5234, 10, -4 }, { 22467, 10, -4 }, { 23639, 10, -4 }, { 23142, 10, -4 }, { 22269, 10, -4 }, { 4845, 10, -4 }, { 5255, 10, -4 }, { 397, 10, -4 }, { 525, 10, -4 }, { 626, 10, -3 }, { -929, 10, -4 }, { 14662, 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 "0064C88000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 778787, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61107, 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 { "10006869 2 17914333468636966529", "10382601 240 18270131106131452347", "10493431 412 18341050817066093154", "10906281 52 18261408719190704053", "1100329 8 18266458904898605836", "11796584 16 16298380258346692529", "12236239 1 17704354351786677061", "12592029 89 18408324358760419330", "12633257 1 18055889187111723336", "13140716 1 18267025140443713545", "13583140 156 16733525209058530884", "13911987 19 18334853952420852525", "14466204 15 18410572868893237673", "14787075 74 17704070715703250377", "14790565 3 18337961185081816428", "15209294 21 17989491805592035545", "15420108 30 18201433654193708631", "1601671 61 18410296916911711796", "19591789 44 18265055919292183775", "19784866 170 18409173190411002943", "20028762 73 17984145026734168759", "204376 136 18411701006134818647", "20642791 13 17983848171341881710", "20739085 24 18263375706510613412", "21033648 29 18130502041191820249", "21421861 104 18044938974073457963", "22182313 1 18191584151231498309", "22224240 67 18341896329171570955", "23402539 116 18271517684450607740", "23559900 14 17976250240607932182", "23569917 315 18341891913334463030", "34797466 226 15697719319461508133", "34934 24 18412540982095731295", "350125 39 18267305340147557118", "394222 165 17098371823292691860", "4072396 5 18261945276110785273", "5104073 3 18411135852926602106", "5385378 56 18340213986049629947", "58807428 26 18410287021608008746", "59755656 215 18264774264116932854", "633830 44 18131630101725467294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44054, 10, -2 }, { 1091, 10, -2 }, { 364, 10, -2 }, { 112, 10, -2 }, { 288, 10, -2 }, { 468, 10, -2 }, { 44, 10, -2 }, { -671, 10, -2 }, { 343, 10, -2 }, { -182, 10, -2 }, { -11, 10, -2 }, { 5, 10, -2 }, { -16, 10, -2 }, { -4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 910022, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2545, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 43, 49, 35, 45, 47, 30, 33, 40, 4, 11, 20, 41, 24, 5, 9, 53, 52, 32, 37, 34, 29, 48, 18, 38, 39, 6, 42, 2, 51, 50, 25, 7, 26, 10, 44, 31, 46, 28, 17, 15, 12, 21, 22, 14, 13, 23, 36, 3, 8, 19, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.33", "10 0.37", "19 0.41", "2 -0.52", "20 0.41", "21 0.13", "22 0.72", "23 0.23", "3 -0.52", "4 -0.87", "42 0.4", "43 0.4", "5 -0.87", "6 -0.62", "7 -0.62", "8 0.91", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 2 acceptor", "1 2 anion", "1 23 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "3 4 6 19 cation", "3 6 7 22 cation", "5 10 13 14 17 18 rings", "5 9 11 12 15 16 rings", "6 6 7 19 20 21 22 rings" } } }, count { heavy-atom 23, 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 } } }