PC-Compounds ::= { { id { id cid 56487 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 10, 11, 10, 11, 23, 15, 16, 6, 7, 9, 10, 8, 17, 18, 12, 19, 20, 11, 21, 22, 13, 14, 24, 25, 26, 15, 27, 16, 28, 29, 30 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 10, parity any, 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 }, conformers { { x { { 13028, 10, -4 }, { 27561, 10, -4 }, { 20084, 10, -4 }, { -36348, 10, -4 }, { 3581, 10, -4 }, { 10597, 10, -4 }, { 2612, 10, -4 }, { 13051, 10, -4 }, { -10625, 10, -4 }, { 12665, 10, -4 }, { 21029, 10, -4 }, { 16281, 10, -4 }, { -13947, 10, -4 }, { -20031, 10, -4 }, { -26863, 10, -4 }, { -32674, 10, -4 }, { 20454, 10, -4 }, { 4838, 10, -4 }, { -196, 10, -3 }, { -3784, 10, -4 }, { 18684, 10, -4 }, { 3663, 10, -4 }, { 25638, 10, -4 }, { 23939, 10, -4 }, { 19958, 10, -4 }, { 15477, 10, -4 }, { -7097, 10, -4 }, { -17842, 10, -4 }, { -30023, 10, -4 }, { -40429, 10, -4 } }, y { { -11015, 10, -4 }, { 26356, 10, -4 }, { 7409, 10, -4 }, { 8223, 10, -4 }, { -7956, 10, -4 }, { -312, 10, -3 }, { -23384, 10, -4 }, { 11888, 10, -4 }, { -2202, 10, -4 }, { -4319, 10, -4 }, { 15927, 10, -4 }, { -29676, 10, -4 }, { 535, 10, -3 }, { -4595, 10, -4 }, { 10307, 10, -4 }, { 807, 10, -4 }, { -7769, 10, -4 }, { -5684, 10, -4 }, { -27187, 10, -4 }, { -26833, 10, -4 }, { 14825, 10, -4 }, { 17522, 10, -4 }, { 10039, 10, -4 }, { -25877, 10, -4 }, { -28776, 10, -4 }, { -40445, 10, -4 }, { 7584, 10, -4 }, { -10413, 10, -4 }, { 1628, 10, -3 }, { -734, 10, -4 } }, z { { -20228, 10, -4 }, { 2234, 10, -4 }, { -8517, 10, -4 }, { -1926, 10, -4 }, { 1975, 10, -4 }, { 14867, 10, -4 }, { 2431, 10, -4 }, { 14555, 10, -4 }, { 585, 10, -4 }, { -9885, 10, -4 }, { 2424, 10, -4 }, { 4127, 10, -4 }, { -10555, 10, -4 }, { 10483, 10, -4 }, { -11333, 10, -4 }, { 8763, 10, -4 }, { 16046, 10, -4 }, { 23836, 10, -4 }, { -6802, 10, -4 }, { 10645, 10, -4 }, { 23485, 10, -4 }, { 14543, 10, -4 }, { -16614, 10, -4 }, { -2673, 10, -4 }, { 14396, 10, -4 }, { 2216, 10, -4 }, { -18632, 10, -4 }, { 1936, 10, -3 }, { -19822, 10, -4 }, { 16194, 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 "0000DCA700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 484082, 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 { 35522, 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 { "1 1 18409163316249735826", "11031198 65 17632026341643016457", "12326174 3 18130504132883025566", "12423570 1 15666549453319727270", "12725867 57 17979901731787772834", "13132413 78 17909543961399178432", "13134695 92 17904181660122724111", "13464514 151 18266464196108436492", "14181834 199 17630301087507985370", "14648413 74 18188484649601745865", "14817 1 10699152340756635650", "15490181 7 18337397144137948014", "15775835 57 18116145743569323265", "16945 1 18339071601826157466", "18981168 100 18263648368531534961", "19765921 60 18059008500955963217", "19786989 88 18272091634021092949", "21524375 3 18128808836308511800", "21947302 44 18201169835531613300", "23175994 123 17977384928112892363", "23402539 116 17620188075903709662", "23419403 2 16668305379440020810", "23557571 272 17530689814378526513", "25 1 17916601949718234648", "2748010 2 18189352306010183255", "305870 269 18336539503825002832", "430814 3 18265884938079536640", "549884 4 15913053152659799937", "5845 1 13191431951748295962", "6442390 28 18194981852968541003", "7364860 26 18335699377941116107", "81228 2 17401482044911433938" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30757, 10, -2 }, { 437, 10, -2 }, { 243, 10, -2 }, { 149, 10, -2 }, { 383, 10, -2 }, { 77, 10, -2 }, { -21, 10, -2 }, { -185, 10, -2 }, { 9, 10, -2 }, { -251, 10, -2 }, { 25, 10, -2 }, { -19, 10, -2 }, { -2, 10, -2 }, { 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 { 654897, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1676, 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 { 2, 3, 4, 5, 7, 1, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.57", "10 0.57", "11 0.57", "13 -0.15", "14 -0.15", "15 0.16", "16 0.16", "2 -0.57", "23 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.49", "30 0.15", "4 -0.62", "5 0.2", "8 0.06", "9 -0.14" } }, { 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 { 28, 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 { "7", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 3 5 6 8 10 11 rings", "6 4 9 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }