PC-Compounds ::= { { id { id cid 12009644 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 20 }, aid2 { 11, 14, 12, 27, 13, 28, 15, 29, 11, 16, 17, 17, 18, 16, 20, 17, 30, 31, 19, 20, 19, 33, 34, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 19, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 14, bottom 12, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 24, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -16902, 10, -4 }, { -27251, 10, -4 }, { -17651, 10, -4 }, { -32887, 10, -4 }, { 3209, 10, -4 }, { 24867, 10, -4 }, { 4855, 10, -4 }, { 8529, 10, -4 }, { 28103, 10, -4 }, { 46393, 10, -4 }, { -11334, 10, -4 }, { -18193, 10, -4 }, { -25866, 10, -4 }, { -28478, 10, -4 }, { -30712, 10, -4 }, { 10012, 10, -4 }, { 1259, 10, -3 }, { 23404, 10, -4 }, { 32605, 10, -4 }, { 14706, 10, -4 }, { -13417, 10, -4 }, { -11125, 10, -4 }, { -35205, 10, -4 }, { -36923, 10, -4 }, { -22029, 10, -4 }, { -39463, 10, -4 }, { -33544, 10, -4 }, { -15885, 10, -4 }, { -25064, 10, -4 }, { 15279, 10, -4 }, { -1185, 10, -4 }, { 11454, 10, -4 }, { 52882, 10, -4 }, { 49776, 10, -4 } }, y { { 739, 10, -4 }, { -2452, 10, -3 }, { 837, 10, -3 }, { 22656, 10, -4 }, { -9854, 10, -4 }, { -1525, 10, -3 }, { 13967, 10, -4 }, { -32439, 10, -4 }, { 20953, 10, -4 }, { 5627, 10, -4 }, { -11222, 10, -4 }, { -1357, 10, -3 }, { -728, 10, -4 }, { 4426, 10, -4 }, { 19393, 10, -4 }, { 1743, 10, -4 }, { -19772, 10, -4 }, { -1818, 10, -4 }, { 8347, 10, -4 }, { 2295, 10, -3 }, { -1923, 10, -3 }, { -16028, 10, -4 }, { -2119, 10, -4 }, { -931, 10, -4 }, { 25144, 10, -4 }, { 22536, 10, -4 }, { -22574, 10, -4 }, { 4429, 10, -4 }, { 19748, 10, -4 }, { -39945, 10, -4 }, { -35276, 10, -4 }, { 33156, 10, -4 }, { 13179, 10, -4 }, { -3774, 10, -4 } }, z { { -10168, 10, -4 }, { 7936, 10, -4 }, { 18817, 10, -4 }, { -17294, 10, -4 }, { -3422, 10, -4 }, { -3268, 10, -4 }, { 1064, 10, -4 }, { -7286, 10, -4 }, { 3582, 10, -4 }, { 1749, 10, -4 }, { -4422, 10, -4 }, { 907, 10, -3 }, { 11607, 10, -4 }, { -2494, 10, -4 }, { -3662, 10, -4 }, { -921, 10, -4 }, { -4747, 10, -4 }, { -872, 10, -4 }, { 1488, 10, -4 }, { 3244, 10, -4 }, { -11586, 10, -4 }, { 1706, 10, -3 }, { 17143, 10, -4 }, { -7015, 10, -4 }, { -311, 10, -4 }, { 2099, 10, -4 }, { 787, 10, -4 }, { 27529, 10, -4 }, { -22287, 10, -4 }, { -8372, 10, -4 }, { -792, 10, -3 }, { 4962, 10, -4 }, { 3492, 10, -4 }, { 197, 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 "00B740AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 488017, 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 { 76261, 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 { "10608611 8 18408885131175639541", "10967382 1 18268994193896359548", "1100329 8 16753532687384502824", "11640471 11 16915958274430904113", "12077114 3 18187358822567110785", "12403259 226 18124031488350453322", "12553582 1 17693957201798589238", "12654215 9 18338231545004294772", "13140716 1 18341056216183161698", "13294875 104 17463391846841490363", "13464514 151 18265327309500943620", "14223421 5 18338808917199731963", "14614273 12 18339647844893315939", "15219456 202 18336267855485584454", "15309172 13 18341900748313090714", "16945 1 18197509428057467570", "18186145 218 18130518504281207524", "18219364 16 18411425002993799041", "19049666 15 18189622631335864739", "200 152 17916582176021067775", "20510252 161 17912927476394635842", "21524375 3 18199189662414016694", "2334 1 18341617065797107886", "23493267 7 18113332003557121352", "23526113 38 17903351511985520415", "23559900 14 18265896857389567606", "238 59 18121468333725969365", "25 1 18338509716956248797", "2748010 2 18341338846373926750", "350125 39 18195816381971905456", "63268167 104 18272088249391691433", "633830 44 17560257889420494240", "81228 2 17822588187111551147" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35823, 10, -2 }, { 601, 10, -2 }, { 292, 10, -2 }, { 111, 10, -2 }, { 207, 10, -2 }, { 85, 10, -2 }, { -11, 10, -2 }, { -249, 10, -2 }, { -6, 10, -2 }, { -21, 10, -2 }, { 46, 10, -2 }, { -107, 10, -2 }, { -22, 10, -2 }, { 132, 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 { 781884, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1901, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 7, 19, 17, 5, 3, 15, 11, 18, 13, 4, 2, 16, 8, 14, 6, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.27", "18 0.23", "19 0.41", "2 -0.68", "20 0.47", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.88", "9 -0.62" } }, { 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 { "15", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 donor", "3 7 9 20 cation", "4 5 6 8 17 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "6 7 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }