PC-Compounds ::= { { id { id cid 57157494 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 45, 17, 11, 17, 34, 5, 6, 10, 7, 8, 12, 25, 15, 26, 16, 27, 13, 14, 21, 28, 29, 30, 18, 19, 13, 31, 32, 17, 33, 20, 35, 20, 36, 22, 37, 23, 38, 39, 40, 41, 42, 24, 43, 24, 44 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 4, ltop 5, lbottom 10, right 6, rtop 12, rbottom 25, parity any, type planar }, planar { left 9, ltop 13, lbottom 21, right 14, rtop 17, rbottom 33, parity any, type planar }, planar { left 12, ltop 6, lbottom 31, right 13, rtop 9, rbottom 32, parity any, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 9168, 10, -3 }, { 30858, 10, -4 }, { 36173, 10, -4 }, { -47045, 10, -4 }, { -59609, 10, -4 }, { -34897, 10, -4 }, { -69463, 10, -4 }, { -61636, 10, -4 }, { 295, 10, -3 }, { -48713, 10, -4 }, { 50294, 10, -4 }, { -22083, 10, -4 }, { -10432, 10, -4 }, { 1351, 10, -3 }, { -81346, 10, -4 }, { -73518, 10, -4 }, { 27774, 10, -4 }, { 57252, 10, -4 }, { 57244, 10, -4 }, { -83373, 10, -4 }, { 3962, 10, -4 }, { 7116, 10, -3 }, { 71152, 10, -4 }, { 7811, 10, -3 }, { -34402, 10, -4 }, { -68043, 10, -4 }, { -54091, 10, -4 }, { -48784, 10, -4 }, { -58126, 10, -4 }, { -40833, 10, -4 }, { -22192, 10, -4 }, { -10745, 10, -4 }, { 11947, 10, -4 }, { 31941, 10, -4 }, { -89017, 10, -4 }, { -75103, 10, -4 }, { 51958, 10, -4 }, { 52564, 10, -4 }, { -92626, 10, -4 }, { 192, 10, -4 }, { -1855, 10, -4 }, { 14087, 10, -4 }, { 76525, 10, -4 }, { 76462, 10, -4 }, { 94823, 10, -4 } }, y { { 5241, 10, -4 }, { -16993, 10, -4 }, { 5705, 10, -4 }, { -6455, 10, -4 }, { 964, 10, -4 }, { -1514, 10, -4 }, { -4282, 10, -4 }, { 13228, 10, -4 }, { -8181, 10, -4 }, { -20111, 10, -4 }, { 5586, 10, -4 }, { -8095, 10, -4 }, { -2335, 10, -4 }, { -817, 10, -4 }, { 2735, 10, -4 }, { 20245, 10, -4 }, { -5208, 10, -4 }, { 17537, 10, -4 }, { -6483, 10, -4 }, { 14999, 10, -4 }, { -21936, 10, -4 }, { 17419, 10, -4 }, { -6601, 10, -4 }, { 535, 10, -3 }, { 8456, 10, -4 }, { -13804, 10, -4 }, { 17459, 10, -4 }, { -278, 10, -2 }, { -20891, 10, -4 }, { -22457, 10, -4 }, { -1815, 10, -3 }, { 7728, 10, -4 }, { 9187, 10, -4 }, { 14936, 10, -4 }, { -1344, 10, -4 }, { 29789, 10, -4 }, { 27011, 10, -4 }, { -16126, 10, -4 }, { 20462, 10, -4 }, { -2949, 10, -3 }, { -22518, 10, -4 }, { -24785, 10, -4 }, { 2676, 10, -3 }, { -16064, 10, -4 }, { -3934, 10, -4 } }, z { { 2285, 10, -4 }, { -4926, 10, -4 }, { -1924, 10, -4 }, { 3105, 10, -4 }, { 958, 10, -4 }, { -1, 10, -4 }, { -7403, 10, -4 }, { 7287, 10, -4 }, { -324, 10, -4 }, { 9187, 10, -4 }, { -86, 10, -3 }, { 1768, 10, -4 }, { -1647, 10, -4 }, { -4322, 10, -4 }, { -9435, 10, -4 }, { 5257, 10, -4 }, { -3687, 10, -4 }, { 97, 10, -3 }, { -1635, 10, -4 }, { -3104, 10, -4 }, { 5764, 10, -4 }, { 2022, 10, -4 }, { -581, 10, -4 }, { 1247, 10, -4 }, { -438, 10, -3 }, { -12458, 10, -4 }, { 13876, 10, -4 }, { 1389, 10, -4 }, { 14759, 10, -4 }, { 16412, 10, -4 }, { 5817, 10, -4 }, { -5829, 10, -4 }, { -8328, 10, -4 }, { -1187, 10, -4 }, { -15952, 10, -4 }, { 10193, 10, -4 }, { 1592, 10, -4 }, { -3027, 10, -4 }, { -4686, 10, -4 }, { -1212, 10, -4 }, { 15037, 10, -4 }, { 8666, 10, -4 }, { 3447, 10, -4 }, { -1196, 10, -4 }, { 1533, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368277600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 738333, 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 { 35521, 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 { "10 15 17748826302584338481", "10835480 77 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value fvec { { 47719, 10, -2 }, { 3141, 10, -2 }, { 187, 10, -2 }, { 79, 10, -2 }, { 691, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1508, 10, -2 }, { -68, 10, -2 }, { -87, 10, -2 }, { 38, 10, -2 }, { -86, 10, -2 }, { -5, 10, -2 }, { 31, 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 { 1004921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2679, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 6, 3, 2, 13, 7, 4, 12, 14, 8, 11, 5, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.53", "10 0.14", "11 0.12", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 0.08", "25 0.15", "26 0.15", "27 0.15", "3 -0.55", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.17", "43 0.15", "44 0.15", "45 0.45", "5 0.03", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.14" } }, { 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 { 6, 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 { "7", "1 1 donor", "1 10 hydrophobe", "1 2 acceptor", "1 21 hydrophobe", "1 3 donor", "6 11 18 19 22 23 24 rings", "6 5 7 8 15 16 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 4 } } }