PC-Compounds ::= { { id { id cid 643820 }, 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 }, element { o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 11, 29, 3, 4, 12, 13, 5, 14, 15, 7, 8, 6, 16, 9, 10, 17, 18, 19, 11, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, 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 } }, stereo { planar { left 4, ltop 2, lbottom 7, right 8, rtop 11, rbottom 20, parity same, 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 }, conformers { { x { { 22829, 10, -4 }, { 743, 10, -3 }, { -7822, 10, -4 }, { 1266, 10, -3 }, { -12911, 10, -4 }, { -22352, 10, -4 }, { 7839, 10, -4 }, { 21243, 10, -4 }, { -26184, 10, -4 }, { -29751, 10, -4 }, { 2702, 10, -3 }, { 10407, 10, -4 }, { 1203, 10, -3 }, { -12562, 10, -4 }, { -1057, 10, -3 }, { -836, 10, -3 }, { 9671, 10, -4 }, { -2865, 10, -4 }, { 12987, 10, -4 }, { 24412, 10, -4 }, { -24319, 10, -4 }, { -20522, 10, -4 }, { -36818, 10, -4 }, { -40547, 10, -4 }, { -27336, 10, -4 }, { -27507, 10, -4 }, { 24198, 10, -4 }, { 37945, 10, -4 }, { 13165, 10, -4 } }, y { { 22939, 10, -4 }, { -12854, 10, -4 }, { -11707, 10, -4 }, { -10169, 10, -4 }, { 1931, 10, -4 }, { 5065, 10, -4 }, { -19745, 10, -4 }, { -3, 10, -2 }, { 19439, 10, -4 }, { -478, 10, -3 }, { 10181, 10, -4 }, { -23019, 10, -4 }, { -6309, 10, -4 }, { -19717, 10, -4 }, { -13522, 10, -4 }, { 10083, 10, -4 }, { -30084, 10, -4 }, { -18492, 10, -4 }, { -18271, 10, -4 }, { 501, 10, -4 }, { 22213, 10, -4 }, { 26354, 10, -4 }, { 20923, 10, -4 }, { -3642, 10, -4 }, { -15209, 10, -4 }, { -295, 10, -3 }, { 9296, 10, -4 }, { 9811, 10, -4 }, { 2341, 10, -3 } }, z { { 1611, 10, -4 }, { -11271, 10, -4 }, { -12483, 10, -4 }, { 2686, 10, -4 }, { -8715, 10, -4 }, { 359, 10, -4 }, { 13283, 10, -4 }, { 5926, 10, -4 }, { 2687, 10, -4 }, { 8961, 10, -4 }, { -3043, 10, -4 }, { -1416, 10, -3 }, { -18727, 10, -4 }, { -6761, 10, -4 }, { -22952, 10, -4 }, { -14336, 10, -4 }, { 10177, 10, -4 }, { 15124, 10, -4 }, { 2284, 10, -3 }, { 16319, 10, -4 }, { 13114, 10, -4 }, { -3642, 10, -4 }, { 538, 10, -4 }, { 7505, 10, -4 }, { 6856, 10, -4 }, { 19522, 10, -4 }, { -13539, 10, -4 }, { -2512, 10, -4 }, { 598, 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 "0009D2EC00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 82745, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25391, 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 { "10857977 72 16805042925839350103", "12696612 119 18337669702809635276", "12932764 1 17897174515916668071", "13549 16 10519166792932009323", "13618510 140 18272089344629925061", "14251711 518 18342164587906456448", "14648413 74 17983870990349618159", "15775835 57 18271246130943653224", "17834069 17 18260542359434927334", "17841504 4 18043804277999850283", "19837323 101 17630882914001045318", "19973954 147 18198911301283080449", "20379382 53 17896875448421960798", "20539784 86 17970069950230377875", "20653085 51 18057894726137318894", "20828058 43 18409452496286791331", "21028194 46 18273217520995404986", "21061003 4 17318141971440568274", "21130352 189 17622724219694751487", "21524375 3 18339920532234953228", "21922407 69 18190998214740124355", "22802520 49 15698007378591097218", "22959321 28 18412267267708199433", "430814 3 18343014519137214054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 447, 10, -2 }, { 219, 10, -2 }, { 124, 10, -2 }, { 142, 10, -2 }, { 77, 10, -2 }, { 9, 10, -2 }, { 223, 10, -2 }, { -94, 10, -2 }, { -75, 10, -2 }, { -31, 10, -2 }, { 6, 10, -2 }, { -63, 10, -2 }, { -19, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 406969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1401, 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 { 4, 19, 78, 81, 73, 36, 17, 53, 43, 71, 76, 25, 9, 8, 52, 80, 7, 16, 59, 55, 79, 24, 56, 64, 47, 65, 57, 77, 6, 44, 20, 13, 23, 69, 75, 18, 35, 3, 70, 39, 14, 29, 33, 67, 63, 66, 49, 54, 62, 34, 61, 48, 72, 38, 15, 40, 74, 21, 5, 68, 46, 2, 37, 60, 22, 28, 31, 32, 58, 1, 27, 11, 45, 26, 30, 50, 41, 10, 42, 12, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 0.14", "11 0.42", "16 0.15", "2 0.14", "20 0.15", "29 0.4", "3 0.14", "4 -0.28", "5 -0.29", "6 -0.28", "7 0.14", "8 -0.29", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "5", "1 1 acceptor", "1 1 donor", "1 7 hydrophobe", "3 6 9 10 hydrophobe", "4 2 3 4 5 hydrophobe" } } }, count { heavy-atom 11, 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 1 } } }