PC-Compounds ::= { { id { id cid 46241271 }, 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 }, element { o, o, o, o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 20, 20, 21, 21, 22, 24, 24 }, aid2 { 13, 33, 14, 34, 15, 35, 18, 37, 18, 19, 22, 24, 23, 24, 11, 19, 31, 11, 12, 16, 25, 13, 26, 14, 18, 27, 15, 28, 15, 29, 30, 17, 20, 19, 21, 22, 32, 23, 36, 23, 38, 39 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 16, bottom 12, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 13, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 18, bottom 14, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 15, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 14, below 30, 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, 35, 36, 37, 38, 39 }, conformers { { x { { -36141, 10, -4 }, { -31344, 10, -4 }, { -37373, 10, -4 }, { -11887, 10, -4 }, { -10653, 10, -4 }, { 1062, 10, -3 }, { 38434, 10, -4 }, { 48233, 10, -4 }, { -843, 10, -3 }, { -7524, 10, -4 }, { -14839, 10, -4 }, { -14447, 10, -4 }, { -29674, 10, -4 }, { -29583, 10, -4 }, { -3675, 10, -3 }, { 7432, 10, -4 }, { 13433, 10, -4 }, { -12135, 10, -4 }, { 5257, 10, -4 }, { 15685, 10, -4 }, { 27214, 10, -4 }, { 29206, 10, -4 }, { 348, 10, -2 }, { 50468, 10, -4 }, { -8329, 10, -4 }, { -13909, 10, -4 }, { -9874, 10, -4 }, { -30594, 10, -4 }, { -34259, 10, -4 }, { -47088, 10, -4 }, { -14205, 10, -4 }, { 1179, 10, -3 }, { -45467, 10, -4 }, { -27411, 10, -4 }, { -42354, 10, -4 }, { 31902, 10, -4 }, { -10373, 10, -4 }, { 5763, 10, -3 }, { 54792, 10, -4 } }, y { { 21371, 10, -4 }, { -10743, 10, -4 }, { -5416, 10, -4 }, { -33697, 10, -4 }, { -1435, 10, -3 }, { 36659, 10, -4 }, { -19205, 10, -4 }, { 1962, 10, -4 }, { 23897, 10, -4 }, { 254, 10, -4 }, { 10931, 10, -4 }, { -13558, 10, -4 }, { 11765, 10, -4 }, { -12854, 10, -4 }, { -1742, 10, -4 }, { 769, 10, -4 }, { 1323, 10, -3 }, { -20215, 10, -4 }, { 2562, 10, -3 }, { -10551, 10, -4 }, { 14297, 10, -4 }, { -9214, 10, -4 }, { 2846, 10, -4 }, { -12056, 10, -4 }, { 3241, 10, -4 }, { 8946, 10, -4 }, { -20013, 10, -4 }, { 15323, 10, -4 }, { -22484, 10, -4 }, { -691, 10, -4 }, { 32234, 10, -4 }, { -20244, 10, -4 }, { 21804, 10, -4 }, { -18326, 10, -4 }, { -13746, 10, -4 }, { 23743, 10, -4 }, { -38222, 10, -4 }, { -13032, 10, -4 }, { -16611, 10, -4 } }, z { { 6233, 10, -4 }, { -22342, 10, -4 }, { 1318, 10, -3 }, { 6441, 10, -4 }, { 18432, 10, -4 }, { 219, 10, -4 }, { -3077, 10, -4 }, { 2936, 10, -4 }, { -62, 10, -4 }, { -6676, 10, -4 }, { 172, 10, -3 }, { -5486, 10, -4 }, { -212, 10, -3 }, { -8327, 10, -4 }, { -597, 10, -4 }, { -3741, 10, -4 }, { -469, 10, -4 }, { 7813, 10, -4 }, { -13, 10, -4 }, { -4951, 10, -4 }, { 1975, 10, -4 }, { -2445, 10, -4 }, { 964, 10, -4 }, { 394, 10, -4 }, { -1725, 10, -3 }, { 12462, 10, -4 }, { -13122, 10, -4 }, { -1246, 10, -3 }, { -5918, 10, -4 }, { -4104, 10, -4 }, { 502, 10, -4 }, { -7839, 10, -4 }, { 3513, 10, -4 }, { -26986, 10, -4 }, { 13779, 10, -4 }, { 4522, 10, -4 }, { 15011, 10, -4 }, { -7846, 10, -4 }, { 9377, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C195F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694117, 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 { 86544, 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 17762055437574975777", "10062212 137 18271801315738238575", "10906281 52 18340785774824258732", "10967382 1 18411138064987284980", "1100329 8 18411704257567727009", "11578080 2 16915917729976683113", "11680986 33 18121214539412560449", "12553582 1 18411140251289156044", "12788726 201 18194683666585123128", "13140716 1 18050851318615463425", "14022347 108 18263377901608134206", "14115302 16 17895203220216780598", "14223421 5 17976825611638090744", "14790565 3 18051420569418744488", "15196674 1 18412825763759572196", "15209289 33 18334860493618912339", "15420108 30 17554609492320543625", "15442244 35 18413388752193814244", "16752209 62 18115849841839266812", "16945 1 18266459995698758941", "17492 89 18197774603649627663", "1813 80 17749112162759822500", "19141452 34 18131067095747664277", "19591789 44 18265616476700576403", "19930381 70 18337673022867594395", "200 152 17989198274225348151", "20028762 73 18271812371570640863", "20510252 161 18197214742120245608", "20600515 1 18260277338884058076", "20905425 154 17475520473581566887", "21267235 1 18413114960887001654", "2334 1 18410855434506337069", "23366157 5 17970906889544962812", "23402539 116 18340760455965545094", "23558518 356 18337953518965833609", "23559900 14 18266731570813009440", "2748010 2 18268713805351611997", "3178227 256 18337405842438493313", "335352 9 18340486638699557492", "3380486 145 17324932946280554339", "34934 24 18194959639476612221", "5104073 3 18412823564947177584", "81228 2 18196390129884656444", "8809292 202 18409168788275272366", "9709674 26 18413392038276338526", "9981440 41 17404565062620682529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44197, 10, -2 }, { 769, 10, -2 }, { 312, 10, -2 }, { 107, 10, -2 }, { 543, 10, -2 }, { 117, 10, -2 }, { -6, 10, -2 }, { -196, 10, -2 }, { 3, 10, -2 }, { -32, 10, -2 }, { 43, 10, -2 }, { -104, 10, -2 }, { -52, 10, -2 }, { -5, 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 { 985145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2306, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.68", "10 0.14", "11 0.3", "12 0.06", "13 0.28", "14 0.28", "15 0.28", "16 -0.14", "17 0.09", "18 0.66", "19 0.54", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.56", "3 -0.68", "31 0.37", "32 0.15", "33 0.4", "34 0.4", "35 0.4", "36 0.15", "37 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.36", "9 -0.73" } }, { 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 { 26, 10, -1 } }, { 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 { "17", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 4 5 18 anion", "5 7 8 22 23 24 rings", "6 10 11 12 13 14 15 rings", "6 16 17 20 21 22 23 rings", "6 9 10 11 16 17 19 rings" } } }, count { heavy-atom 24, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }