PC-Compounds ::= { { id { id cid 45257822 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 9, 4, 11, 25, 5, 8, 9, 10, 7, 8, 12, 9, 13, 14, 26, 17, 19, 15, 27, 16, 28, 22, 23, 16, 29, 31, 18, 30, 20, 24, 21, 32, 21, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 12096, 10, -4 }, { 20086, 10, -4 }, { -9243, 10, -4 }, { 2585, 10, -4 }, { 4622, 10, -4 }, { 27091, 10, -4 }, { 29159, 10, -4 }, { 13818, 10, -4 }, { 18095, 10, -4 }, { -5958, 10, -4 }, { -21405, 10, -4 }, { 37707, 10, -4 }, { 41859, 10, -4 }, { -15427, 10, -4 }, { 50341, 10, -4 }, { 52417, 10, -4 }, { -225, 10, -2 }, { -34654, 10, -4 }, { -32466, 10, -4 }, { -45717, 10, -4 }, { -44622, 10, -4 }, { -15736, 10, -4 }, { -26328, 10, -4 }, { -35822, 10, -4 }, { -8231, 10, -4 }, { -5945, 10, -4 }, { 36346, 10, -4 }, { 4374, 10, -3 }, { 58556, 10, -4 }, { -14024, 10, -4 }, { 62251, 10, -4 }, { -31753, 10, -4 }, { -5524, 10, -3 }, { -53231, 10, -4 }, { -17528, 10, -4 }, { -6325, 10, -4 }, { -24422, 10, -4 }, { -36157, 10, -4 }, { -2587, 10, -3 }, { -25416, 10, -4 }, { -46241, 10, -4 }, { -30263, 10, -4 }, { -31876, 10, -4 } }, y { { -23314, 10, -4 }, { 25043, 10, -4 }, { -7081, 10, -4 }, { -23, 10, -2 }, { 9926, 10, -4 }, { -8301, 10, -4 }, { 4301, 10, -4 }, { -12157, 10, -4 }, { 1396, 10, -3 }, { 19791, 10, -4 }, { -8702, 10, -4 }, { -17414, 10, -4 }, { 7852, 10, -4 }, { 2244, 10, -3 }, { -13858, 10, -4 }, { -1235, 10, -4 }, { -525, 10, -3 }, { -6869, 10, -4 }, { -13773, 10, -4 }, { -11939, 10, -4 }, { -15389, 10, -4 }, { 1473, 10, -3 }, { 32724, 10, -4 }, { -3184, 10, -4 }, { -13072, 10, -4 }, { 25613, 10, -4 }, { -27325, 10, -4 }, { 17639, 10, -4 }, { -20936, 10, -4 }, { -1779, 10, -4 }, { 1539, 10, -4 }, { -16526, 10, -4 }, { -13269, 10, -4 }, { -19343, 10, -4 }, { 22326, 10, -4 }, { 10613, 10, -4 }, { 828, 10, -3 }, { 27973, 10, -4 }, { 37818, 10, -4 }, { 40319, 10, -4 }, { -1364, 10, -4 }, { 6012, 10, -4 }, { -11239, 10, -4 } }, z { { -11774, 10, -4 }, { 9296, 10, -4 }, { -11063, 10, -4 }, { -6056, 10, -4 }, { -723, 10, -4 }, { -1938, 10, -4 }, { 3551, 10, -4 }, { -695, 10, -3 }, { 442, 10, -3 }, { 344, 10, -4 }, { -4405, 10, -4 }, { -2712, 10, -4 }, { 8293, 10, -4 }, { -872, 10, -3 }, { 2014, 10, -4 }, { 7511, 10, -4 }, { 9067, 10, -4 }, { 15716, 10, -4 }, { -11227, 10, -4 }, { 8894, 10, -4 }, { -4576, 10, -4 }, { -21657, 10, -4 }, { -7425, 10, -4 }, { 3012, 10, -3 }, { -19216, 10, -4 }, { 9544, 10, -4 }, { -6958, 10, -4 }, { 12627, 10, -4 }, { 1403, 10, -4 }, { 14892, 10, -4 }, { 11192, 10, -4 }, { -21719, 10, -4 }, { 13958, 10, -4 }, { -9887, 10, -4 }, { -29459, 10, -4 }, { -25356, 10, -4 }, { -22855, 10, -4 }, { -824, 10, -3 }, { 2257, 10, -4 }, { -15252, 10, -4 }, { 32964, 10, -4 }, { 32244, 10, -4 }, { 36393, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2945E00000001" }, { 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 { 1058348, 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 { 40616, 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 18186237342313621338", "10675989 125 16754923569853089860", "11796584 16 16732979842633115682", "12107183 9 16984647991186321610", "12236239 1 17489587913268741543", "12363563 72 17895202146569837083", "12403814 3 18342735226093768351", "12553582 1 18264507202707322671", "12633257 1 18059871557649293737", "12714826 92 18334867069234863716", "13140716 1 18124591144349191398", "13224815 77 18409729547774260964", "13544653 18 18261113001743341071", "13965767 371 17483998945688781755", "14341114 328 16988576744016606139", "14790565 3 17472699603429145452", "15163728 17 12894254819759849043", "15209294 21 17275392001284604362", "17357779 13 18261943128943609853", "17980427 23 16773524330440303417", "1813 80 18262815037074076349", "20600515 1 17023736957072647029", "20642791 268 17703805720441980568", "20739085 24 18267875045499206396", "21049683 118 17611157405085537945", "21267235 1 18342175562576467910", "21304303 282 16881006973222194229", "22182313 1 18129383705138902582", "23175994 123 17749391516080327357", "23184049 59 18271810180303109910", "23559900 14 16371001966215948502", "2748010 2 18199737077850244388", "312423 11 17677063390484422236", "3380486 145 18342463625647908401", "350125 39 18341046402235800044", "3633792 109 17917990534974358487", "4921388 177 17458626657614424340", "5104073 3 18267852918592063064", "57527295 17 17825071936729483527", "81228 2 17967537822792686877", "9709674 26 18055064368321876588" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47719, 10, -2 }, { 959, 10, -2 }, { 271, 10, -2 }, { 172, 10, -2 }, { 535, 10, -2 }, { 202, 10, -2 }, { 75, 10, -2 }, { -465, 10, -2 }, { 318, 10, -2 }, { -12, 10, -1 }, { -69, 10, -2 }, { -204, 10, -2 }, { -14, 10, -2 }, { 135, 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 { 1049976, 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 { 2564, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 9, 5, 7, 4, 2, 6, 3, 8 } } } } }, 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 { "34", "1 -0.57", "10 -0.15", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.28", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.14", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.11", "5 0.01", "6 0.09", "7 0.09", "8 0.47", "9 0.47" } }, { 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 { 3, 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 cation", "1 3 donor", "3 14 22 23 hydrophobe", "6 11 17 18 19 20 21 rings", "6 4 5 6 7 8 9 rings", "6 6 7 12 13 15 16 rings" } } }, count { heavy-atom 24, 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 26 } } }