PC-Compounds ::= { { id { id cid 54200787 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 4, 35, 23, 55, 23, 5, 6, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 10, 34, 13, 36, 12, 14, 37, 38, 15, 39, 40, 16, 41, 42, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 34, right 10, rtop 13, rbottom 36, parity any, type planar }, planar { left 15, ltop 12, lbottom 45, right 18, rtop 17, rbottom 49, parity any, type planar }, planar { left 16, ltop 13, lbottom 46, right 20, rtop 19, rbottom 52, parity any, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, parity any, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -34524, 10, -4 }, { 12544, 10, -4 }, { 13987, 10, -4 }, { -3231, 10, -3 }, { -41946, 10, -4 }, { -34475, 10, -4 }, { -40644, 10, -4 }, { -25386, 10, -4 }, { -27027, 10, -4 }, { -18182, 10, -4 }, { 2839, 10, -4 }, { 17027, 10, -4 }, { -4578, 10, -4 }, { 1238, 10, -4 }, { 21844, 10, -4 }, { 6233, 10, -4 }, { 37146, 10, -4 }, { 32267, 10, -4 }, { 25984, 10, -4 }, { 1477, 10, -3 }, { 35626, 10, -4 }, { 27629, 10, -4 }, { 994, 10, -3 }, { -21912, 10, -4 }, { -52286, 10, -4 }, { -40446, 10, -4 }, { -32632, 10, -4 }, { -44867, 10, -4 }, { -43078, 10, -4 }, { -48054, 10, -4 }, { -27887, 10, -4 }, { -26514, 10, -4 }, { -14878, 10, -4 }, { -24157, 10, -4 }, { -43775, 10, -4 }, { -21115, 10, -4 }, { -4265, 10, -4 }, { 132, 10, -4 }, { 17125, 10, -4 }, { 23995, 10, -4 }, { -4407, 10, -4 }, { -265, 10, -3 }, { 3453, 10, -4 }, { -9167, 10, -4 }, { 1642, 10, -3 }, { 6998, 10, -4 }, { 31954, 10, -4 }, { 47763, 10, -4 }, { 37684, 10, -4 }, { 35314, 10, -4 }, { 24441, 10, -4 }, { 13708, 10, -4 }, { 4145, 10, -3 }, { 21706, 10, -4 }, { 18057, 10, -4 } }, y { { 4237, 10, -4 }, { -3653, 10, -4 }, { -26114, 10, -4 }, { -4653, 10, -4 }, { -1322, 10, -4 }, { -19011, 10, -4 }, { 12981, 10, -4 }, { -22515, 10, -4 }, { 15838, 10, -4 }, { 25095, 10, -4 }, { -3023, 10, -3 }, { -32515, 10, -4 }, { 27924, 10, -4 }, { -17223, 10, -4 }, { -21609, 10, -4 }, { 25571, 10, -4 }, { -2784, 10, -4 }, { -13642, 10, -4 }, { 33866, 10, -4 }, { 35096, 10, -4 }, { 1077, 10, -3 }, { 20388, 10, -4 }, { -16493, 10, -4 }, { -3439, 10, -4 }, { -2565, 10, -4 }, { -8465, 10, -4 }, { -26029, 10, -4 }, { -20374, 10, -4 }, { 20178, 10, -4 }, { 14447, 10, -4 }, { -1661, 10, -3 }, { -33086, 10, -4 }, { -20704, 10, -4 }, { 9526, 10, -4 }, { 325, 10, -3 }, { 31462, 10, -4 }, { -30181, 10, -4 }, { -38744, 10, -4 }, { -41922, 10, -4 }, { -33958, 10, -4 }, { 38262, 10, -4 }, { 21493, 10, -4 }, { -8651, 10, -4 }, { -1625, 10, -3 }, { -20281, 10, -4 }, { 15486, 10, -4 }, { -3201, 10, -4 }, { -4495, 10, -4 }, { -15028, 10, -4 }, { 36719, 10, -4 }, { 41274, 10, -4 }, { 45052, 10, -4 }, { 12742, 10, -4 }, { 1844, 10, -3 }, { -3157, 10, -4 } }, z { { -20505, 10, -4 }, { 27277, 10, -4 }, { 30065, 10, -4 }, { -959, 10, -3 }, { 1894, 10, -4 }, { -14503, 10, -4 }, { 732, 10, -3 }, { -26215, 10, -4 }, { 12977, 10, -4 }, { 895, 10, -3 }, { 3414, 10, -4 }, { -1977, 10, -4 }, { 14626, 10, -4 }, { 11355, 10, -4 }, { -11077, 10, -4 }, { 445, 10, -3 }, { -17431, 10, -4 }, { -8298, 10, -4 }, { -961, 10, -3 }, { 367, 10, -4 }, { -11161, 10, -4 }, { -16027, 10, -4 }, { 23699, 10, -4 }, { -6383, 10, -4 }, { -1578, 10, -4 }, { 1009, 10, -3 }, { -6286, 10, -4 }, { -17736, 10, -4 }, { -586, 10, -4 }, { 15267, 10, -4 }, { -35086, 10, -4 }, { -28823, 10, -4 }, { -2377, 10, -3 }, { 21378, 10, -4 }, { -23338, 10, -4 }, { 608, 10, -4 }, { -4922, 10, -4 }, { 978, 10, -3 }, { -7622, 10, -4 }, { 6362, 10, -4 }, { 18274, 10, -4 }, { 23293, 10, -4 }, { 4916, 10, -4 }, { 14659, 10, -4 }, { -20406, 10, -4 }, { 489, 10, -4 }, { -27087, 10, -4 }, { -19568, 10, -4 }, { 1032, 10, -4 }, { -4585, 10, -4 }, { -17548, 10, -4 }, { 4652, 10, -4 }, { -2188, 10, -4 }, { -24935, 10, -4 }, { 35375, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033B09D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 91699, 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 { 35579, 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 { "11112662 9 17843091914179950232", "11427363 43 14423456506102676472", "14251757 17 18120102933204118026", "14251764 3 16515982431119502516", "17977149 70 16833219848410885614", "19026451 147 18341036467717735063", "19930381 70 16760002819319217367", "20600515 1 17618172344914581263", "20764821 26 17044303532106830741", "238 59 18261975001875126120", "4283 87 18343310248931487084", "437795 51 18048597320792165119", "4409770 3 17330006101468422940", "463206 1 18272102598872542256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 727, 10, -2 }, { 512, 10, -2 }, { 27, 10, -1 }, { 392, 10, -2 }, { 111, 10, -2 }, { -114, 10, -2 }, { 88, 10, -2 }, { 437, 10, -2 }, { -232, 10, -2 }, { -48, 10, -2 }, { -2, 10, -2 }, { -173, 10, -2 }, { -265, 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 { 860918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 80, 61, 16, 49, 56, 3, 73, 20, 40, 59, 29, 25, 36, 60, 28, 38, 33, 47, 8, 68, 24, 72, 13, 50, 48, 67, 18, 27, 11, 53, 71, 41, 22, 37, 15, 39, 12, 77, 31, 62, 44, 26, 81, 78, 35, 64, 70, 23, 63, 54, 65, 19, 30, 9, 75, 79, 58, 51, 43, 52, 74, 55, 46, 2, 66, 69, 21, 7, 4, 5, 45, 34, 17, 32, 76, 42, 14, 10, 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 { "29", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "34 0.15", "35 0.4", "36 0.15", "4 0.28", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "7 0.14", "9 -0.29" } }, { 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 { 14, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 8 hydrophobe", "3 2 3 23 anion", "4 11 12 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }