PC-Compounds ::= { { id { id cid 54924632 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 17, 6, 9, 5, 7, 22, 6, 8, 6, 20, 21, 10, 11, 9, 13, 14, 15, 23, 16, 24, 15, 16, 19, 17, 25, 18, 26, 27, 28, 18, 29, 30, 31, 32 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, double, 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 }, conformers { { x { { 66334, 10, -4 }, { 14194, 10, -4 }, { -15058, 10, -4 }, { 15905, 10, -4 }, { -6751, 10, -4 }, { 7616, 10, -4 }, { -28817, 10, -4 }, { 28575, 10, -4 }, { 2963, 10, -3 }, { -35425, 10, -4 }, { -361, 10, -2 }, { -566, 10, -2 }, { 4012, 10, -3 }, { 41798, 10, -4 }, { -49315, 10, -4 }, { -49991, 10, -4 }, { 52265, 10, -4 }, { 53071, 10, -4 }, { -71452, 10, -4 }, { -9452, 10, -4 }, { -8372, 10, -4 }, { -10609, 10, -4 }, { -30172, 10, -4 }, { -31079, 10, -4 }, { 39447, 10, -4 }, { 42501, 10, -4 }, { -54354, 10, -4 }, { -55554, 10, -4 }, { 62525, 10, -4 }, { -74311, 10, -4 }, { -76077, 10, -4 }, { -75587, 10, -4 } }, y { { 14704, 10, -4 }, { -16281, 10, -4 }, { -2035, 10, -4 }, { 9401, 10, -4 }, { 1172, 10, -4 }, { -508, 10, -4 }, { -778, 10, -4 }, { 4358, 10, -4 }, { -9576, 10, -4 }, { 3782, 10, -4 }, { -4075, 10, -4 }, { 1749, 10, -4 }, { 11936, 10, -4 }, { -16171, 10, -4 }, { 5045, 10, -4 }, { -2812, 10, -4 }, { 5435, 10, -4 }, { -8438, 10, -4 }, { 3093, 10, -4 }, { -5128, 10, -4 }, { 11616, 10, -4 }, { -5486, 10, -4 }, { 6449, 10, -4 }, { -7638, 10, -4 }, { 22778, 10, -4 }, { -26999, 10, -4 }, { 8621, 10, -4 }, { -5396, 10, -4 }, { -13492, 10, -4 }, { 131, 10, -2 }, { -4309, 10, -4 }, { 1462, 10, -4 } }, z { { -7218, 10, -4 }, { 5887, 10, -4 }, { -179, 10, -3 }, { 4238, 10, -4 }, { 967, 10, -3 }, { 6567, 10, -4 }, { -1812, 10, -4 }, { 1676, 10, -4 }, { 2132, 10, -4 }, { 9596, 10, -4 }, { -13242, 10, -4 }, { -1859, 10, -4 }, { -1262, 10, -4 }, { -24, 10, -3 }, { 9571, 10, -4 }, { -13265, 10, -4 }, { -3635, 10, -4 }, { -3125, 10, -4 }, { -1887, 10, -4 }, { 1824, 10, -3 }, { 12626, 10, -4 }, { -10229, 10, -4 }, { 18717, 10, -4 }, { -22202, 10, -4 }, { -165, 10, -3 }, { 141, 10, -4 }, { 18512, 10, -4 }, { -22237, 10, -4 }, { -4972, 10, -4 }, { -5275, 10, -4 }, { -8504, 10, -4 }, { 8124, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0346155800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 496341, 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 { 30518, 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 16298389101990342020", "10299344 5 18131914858263043527", "10595046 47 18343584027410724777", "106641 1 8214139626205348252", "11287383 113 17821451274143631603", "11315181 36 15769777983378471979", "11646440 116 16588030095372637589", "11796584 16 15841830066456550734", "12107183 9 17267237808473503611", "12236239 1 18059859441367190401", "12730499 353 17821731611117883738", "12916748 109 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15913331295284870169", "23035841 295 16845575300931720223", "23081809 10 18202567245853591955", "23402539 116 17560799913865656753", "23402655 69 18413108390156796254", "23522609 53 17845117145256526576", "23536379 177 18060701671569021027", "23557571 272 16081651063293694591", "23559900 14 15912749692172528923", "2916195 48 16732983158595488684", "29717793 49 17917998256866315366", "300161 21 18201995538498686138", "3004659 81 17060620018533212144", "335352 9 18408892833228518086", "34797466 226 16298398932600997902", "351380 3 17703785912358688135", "3545911 37 17240484697604420571", "4073 2 18040441022212284123", "4325135 7 18343865515768443516", "4340502 62 16008744715393856258", "465052 167 10952055554943577460", "542803 24 18272651238347854571", "6025842 7 18410013213643806478" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38677, 10, -2 }, { 1803, 10, -2 }, { 132, 10, -2 }, { 105, 10, -2 }, { 785, 10, -2 }, { 23, 10, -2 }, { -1, 10, -1 }, { -441, 10, -2 }, { -403, 10, -2 }, { -238, 10, -2 }, { -1, 10, -2 }, { 107, 10, -2 }, { 0, 10, 0 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 819508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2191, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 7, 21, 12, 17, 8, 24, 3, 10, 20, 25, 15, 11, 23, 18, 6, 2, 22, 4, 9, 16, 5, 14, 13, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 0.14", "2 -0.08", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "4 -0.57", "5 0.55", "6 0.2", "7 0.1", "8 0.23", "9 0.04" } }, { 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 { 3, 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 { "6", "1 3 cation", "1 3 donor", "1 4 acceptor", "5 2 4 6 8 9 rings", "6 7 10 11 12 15 16 rings", "6 8 9 13 14 17 18 rings" } } }, count { heavy-atom 19, 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 1 } } }