PC-Compounds ::= { { id { id cid 8256885 }, 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 }, element { f, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 24, 12, 13, 26, 30, 9, 12, 32, 8, 10, 8, 11, 13, 12, 10, 16, 17, 14, 31, 15, 18, 19, 22, 23, 20, 33, 21, 34, 24, 35, 25, 36, 21, 37, 38, 27, 39, 28, 40, 26, 26, 41, 29, 42, 29, 43, 44, 45, 46, 47 }, order { single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 13, right 11, rtop 14, rbottom 31, parity same, 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, 46, 47 }, conformers { { x { { -4476, 10, -3 }, { 3972, 10, -4 }, { 21905, 10, -4 }, { -56232, 10, -4 }, { 2645, 10, -4 }, { 555, 10, -3 }, { 6914, 10, -4 }, { 5483, 10, -4 }, { 2711, 10, -4 }, { 4167, 10, -4 }, { -4563, 10, -4 }, { 3965, 10, -4 }, { 20498, 10, -4 }, { -18116, 10, -4 }, { 32381, 10, -4 }, { 1338, 10, -4 }, { 4231, 10, -4 }, { -25098, 10, -4 }, { -23702, 10, -4 }, { 1418, 10, -4 }, { 2862, 10, -4 }, { 37918, 10, -4 }, { 37603, 10, -4 }, { -37957, 10, -4 }, { -36558, 10, -4 }, { -43686, 10, -4 }, { 4911, 10, -3 }, { 48796, 10, -4 }, { 54549, 10, -4 }, { -57345, 10, -4 }, { -4295, 10, -4 }, { 1585, 10, -4 }, { 206, 10, -4 }, { 5348, 10, -4 }, { -20775, 10, -4 }, { -18251, 10, -4 }, { 355, 10, -4 }, { 2924, 10, -4 }, { 33729, 10, -4 }, { 33178, 10, -4 }, { -40964, 10, -4 }, { 53585, 10, -4 }, { 5303, 10, -3 }, { 63262, 10, -4 }, { -52184, 10, -4 }, { -67945, 10, -4 }, { -53231, 10, -4 } }, y { { -12544, 10, -4 }, { -8091, 10, -4 }, { -34584, 10, -4 }, { -1776, 10, -4 }, { 14257, 10, -4 }, { 644, 10, -3 }, { -16861, 10, -4 }, { -259, 10, -3 }, { 23998, 10, -4 }, { 19951, 10, -4 }, { -23419, 10, -4 }, { 842, 10, -4 }, { -22803, 10, -4 }, { -17746, 10, -4 }, { -14245, 10, -4 }, { 37486, 10, -4 }, { 29692, 10, -4 }, { -17853, 10, -4 }, { -12374, 10, -4 }, { 47095, 10, -4 }, { 43206, 10, -4 }, { -7535, 10, -4 }, { -13214, 10, -4 }, { -12467, 10, -4 }, { -6989, 10, -4 }, { -7036, 10, -4 }, { 52, 10, -3 }, { -5159, 10, -4 }, { 1708, 10, -4 }, { 12093, 10, -4 }, { -33926, 10, -4 }, { 17217, 10, -4 }, { 40593, 10, -4 }, { 2681, 10, -3 }, { -22089, 10, -4 }, { -12275, 10, -4 }, { 5761, 10, -3 }, { 50698, 10, -4 }, { -8415, 10, -4 }, { -18542, 10, -4 }, { -2774, 10, -4 }, { 5872, 10, -4 }, { -4231, 10, -4 }, { 7984, 10, -4 }, { 18162, 10, -4 }, { 14772, 10, -4 }, { 14105, 10, -4 } }, z { { -19014, 10, -4 }, { -23294, 10, -4 }, { 7532, 10, -4 }, { 357, 10, -3 }, { -1775, 10, -3 }, { 9047, 10, -4 }, { 3163, 10, -4 }, { -268, 10, -4 }, { -7722, 10, -4 }, { 5556, 10, -4 }, { 5528, 10, -4 }, { -14944, 10, -4 }, { 4414, 10, -4 }, { 5008, 10, -4 }, { 2184, 10, -4 }, { -11058, 10, -4 }, { 15592, 10, -4 }, { -6977, 10, -4 }, { 16513, 10, -4 }, { -963, 10, -4 }, { 12348, 10, -4 }, { 12916, 10, -4 }, { -10565, 10, -4 }, { -7468, 10, -4 }, { 16022, 10, -4 }, { 4032, 10, -4 }, { 10818, 10, -4 }, { -12662, 10, -4 }, { -1969, 10, -4 }, { 412, 10, -4 }, { 8338, 10, -4 }, { -27409, 10, -4 }, { -21408, 10, -4 }, { 26017, 10, -4 }, { -16003, 10, -4 }, { 25916, 10, -4 }, { -3462, 10, -4 }, { 20213, 10, -4 }, { 22898, 10, -4 }, { -1893, 10, -3 }, { 25017, 10, -4 }, { 19142, 10, -4 }, { -2262, 10, -3 }, { -3604, 10, -4 }, { 7919, 10, -4 }, { 424, 10, -4 }, { -953, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "007DFD7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1089316, 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 { 45704, 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 18267012869664269530", "10165383 225 17106266407327552129", "11582403 64 15835354174902978448", "12156800 1 17610863890945913545", "12166972 35 18202001075450191107", "12516196 113 18411139147045048754", "12788726 201 18335141947574317800", "13004483 165 18265326205778874731", "13132413 78 18410022026029915795", "13134695 92 18409444782816041887", "13911987 19 18188220896040316318", "14955137 171 18193300652281793314", "15210252 30 18260553346415139492", "15238133 3 18188789249172826437", "1601671 61 18335138695815083002", "17980427 23 17775009037247973665", "20197701 30 8718827557180610052", "20600515 1 18267607843115311710", "21033648 29 17989479740918476203", "21641784 216 18188224095706302740", "21860390 5 18271525419734212932", "23558518 356 17758110406754777338", "23559900 14 17387697335202384083", "24771293 8 18128805516726203368", "283562 15 18336268942824681314", "3493558 16 17489596679154516912", "350125 39 17901399097162891387", "35225 105 17766567850042207776", "469060 322 18335146354337819304", "6443956 14 18339081600563075560", "70251023 43 18122629344754079850", "9981440 41 17263503983435068314" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58254, 10, -2 }, { 967, 10, -2 }, { 468, 10, -2 }, { 169, 10, -2 }, { 348, 10, -2 }, { 685, 10, -2 }, { 37, 10, -2 }, { -451, 10, -2 }, { 5, 10, -2 }, { -49, 10, -2 }, { -74, 10, -2 }, { 6, 10, -2 }, { 14, 10, -2 }, { -8, 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 { 1293035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3112, 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, 21, 19, 6, 31, 11, 17, 34, 15, 27, 24, 3, 26, 9, 7, 29, 18, 14, 32, 35, 12, 25, 5, 22, 20, 33, 23, 10, 8, 4, 28, 30, 16, 2, 13, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.19", "10 0.18", "11 -0.18", "12 0.63", "13 0.47", "14 0.03", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.55", "6 -0.63", "7 0.03", "8 0.44", "9 0.12" } }, { 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 { 5, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 14 18 19 24 25 26 rings", "6 15 22 23 27 28 29 rings", "6 5 6 8 9 10 12 rings", "6 9 10 16 17 20 21 rings" } } }, count { heavy-atom 30, 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 2 } } }