PC-Compounds ::= { { id { id cid 46498007 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 14, 15, 33, 15, 8, 14, 26, 6, 14, 28, 18, 19, 21, 9, 11, 10, 22, 12, 15, 13, 23, 13, 24, 25, 17, 18, 19, 20, 27, 29, 30, 21, 31, 32 }, order { double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 18, rtop 29, rbottom 16, parity opposite, 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 }, conformers { { x { { -8247, 10, -4 }, { -55674, 10, -4 }, { -35037, 10, -4 }, { -7732, 10, -4 }, { 12476, 10, -4 }, { 18907, 10, -4 }, { 62759, 10, -4 }, { -21025, 10, -4 }, { -24989, 10, -4 }, { -38278, 10, -4 }, { -30352, 10, -4 }, { -47607, 10, -4 }, { -43643, 10, -4 }, { -1397, 10, -4 }, { -42419, 10, -4 }, { 40463, 10, -4 }, { 35084, 10, -4 }, { 31779, 10, -4 }, { 5424, 10, -3 }, { 43527, 10, -4 }, { 57166, 10, -4 }, { -1767, 10, -3 }, { -27633, 10, -4 }, { -58044, 10, -4 }, { -50877, 10, -4 }, { -138, 10, -3 }, { 24365, 10, -4 }, { 18083, 10, -4 }, { 36892, 10, -4 }, { 5905, 10, -3 }, { 39558, 10, -4 }, { 64176, 10, -4 }, { -58362, 10, -4 } }, y { { -38758, 10, -4 }, { 24756, 10, -4 }, { 31369, 10, -4 }, { -11577, 10, -4 }, { -22903, 10, -4 }, { -11166, 10, -4 }, { 9094, 10, -4 }, { -767, 10, -3 }, { 5241, 10, -4 }, { 9142, 10, -4 }, { -16682, 10, -4 }, { 132, 10, -4 }, { -1278, 10, -3 }, { -2377, 10, -3 }, { 22604, 10, -4 }, { -232, 10, -4 }, { 12238, 10, -4 }, { -11967, 10, -4 }, { -1266, 10, -4 }, { 23137, 10, -4 }, { 21057, 10, -4 }, { 1222, 10, -3 }, { -26601, 10, -4 }, { 2758, 10, -4 }, { -19752, 10, -4 }, { -3677, 10, -4 }, { 13728, 10, -4 }, { -31092, 10, -4 }, { -21491, 10, -4 }, { -10722, 10, -4 }, { 32951, 10, -4 }, { 29233, 10, -4 }, { 33859, 10, -4 } }, z { { -5899, 10, -4 }, { -1428, 10, -4 }, { -8285, 10, -4 }, { 135, 10, -4 }, { -354, 10, -3 }, { -1413, 10, -4 }, { 264, 10, -4 }, { 179, 10, -3 }, { -1696, 10, -4 }, { -43, 10, -4 }, { 6928, 10, -4 }, { 5094, 10, -4 }, { 8577, 10, -4 }, { -2874, 10, -4 }, { -3667, 10, -4 }, { -367, 10, -4 }, { 262, 10, -3 }, { -2354, 10, -4 }, { -1426, 10, -4 }, { 4429, 10, -4 }, { 3156, 10, -4 }, { -5707, 10, -4 }, { 10337, 10, -4 }, { 6575, 10, -4 }, { 12706, 10, -4 }, { -869, 10, -4 }, { 3587, 10, -4 }, { -5682, 10, -4 }, { -4695, 10, -4 }, { -3737, 10, -4 }, { 6762, 10, -4 }, { 4473, 10, -4 }, { -3906, 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 "02C580D700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710824, 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 { 50846, 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 { "10411042 1 17690280834532407159", "12107183 9 18264194847776006474", "12403259 415 18339655463769894126", "12596602 18 16443631323417106336", "12769317 202 18201151057897555258", "12925494 130 18338515219279516065", "12978246 48 18336551628433991372", "13402501 40 18411418410203545568", "13785724 45 17833828275587725322", "14251764 75 18199757951133184585", "14739800 52 18187354385855078907", "15196674 1 18410575089337873888", "17834072 32 18412261727121305230", "20645477 56 18270970145193837046", "21033648 29 18342729745752591304", "21279426 13 18342183220254873334", "21315764 268 18408882970939211764", "21388113 180 18341614784984675812", "23227448 37 18199470037757761006", "23559900 14 18051411769151898891", "2838139 119 18412820300761495446", "2916195 48 18412263964957554578", "474144 1 17387713818559003444", "5104073 3 18187653440560459995", "7064713 232 18259990374622807532", "7808743 9 18339357590966483722", "9981440 41 18260274036133965499" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40436, 10, -2 }, { 1486, 10, -2 }, { 391, 10, -2 }, { 76, 10, -2 }, { 1235, 10, -2 }, { 85, 10, -2 }, { -3, 10, -2 }, { -1197, 10, -2 }, { -132, 10, -2 }, { -277, 10, -2 }, { 88, 10, -2 }, { -38, 10, -2 }, { 3, 10, -2 }, { 149, 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 { 848316, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2276, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 48, 31, 53, 100, 125, 123, 65, 28, 70, 67, 43, 93, 42, 52, 54, 88, 116, 99, 57, 10, 119, 49, 112, 85, 44, 8, 51, 81, 108, 64, 104, 38, 16, 92, 11, 134, 128, 89, 77, 19, 78, 75, 86, 115, 66, 91, 36, 79, 121, 33, 24, 34, 63, 15, 7, 110, 127, 80, 12, 83, 130, 9, 96, 106, 27, 61, 87, 109, 133, 76, 114, 90, 55, 102, 111, 25, 107, 122, 37, 56, 59, 58, 124, 118, 30, 39, 84, 117, 95, 60, 73, 74, 35, 105, 98, 45, 72, 46, 62, 22, 32, 103, 129, 69, 97, 101, 94, 20, 1, 126, 68, 6, 47, 132, 29, 41, 120, 18, 13, 21, 82, 14, 17, 50, 23, 131, 113, 26, 71, 4, 40, 5, 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 { "33", "1 -0.38", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.5", "15 0.63", "16 0.09", "17 -0.15", "18 0.3", "19 0.16", "2 -0.65", "20 -0.15", "21 0.16", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.37", "29 0.06", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "4 -0.55", "5 -0.37", "6 -0.51", "7 -0.62", "8 0.12", "9 -0.15" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "3 2 3 15 anion", "6 7 16 17 19 20 21 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 3 } } }