PC-Compounds ::= { { id { id cid 25760718 }, 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 }, element { s, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 8, 12, 14, 24, 18, 42, 18, 8, 13, 7, 8, 9, 10, 27, 28, 11, 29, 18, 30, 31, 14, 15, 13, 16, 17, 19, 20, 32, 21, 33, 22, 34, 23, 35, 23, 36, 22, 37, 38, 39, 25, 40, 41, 26, 43, 44, 45 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 8, right 9, rtop 11, rbottom 29, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -21247, 10, -4 }, { 25475, 10, -4 }, { 10182, 10, -4 }, { 147, 10, -2 }, { -23782, 10, -4 }, { -31, 10, -3 }, { 5221, 10, -4 }, { -14996, 10, -4 }, { 7886, 10, -4 }, { 5376, 10, -4 }, { 22521, 10, -4 }, { -37248, 10, -4 }, { -36592, 10, -4 }, { 30738, 10, -4 }, { 28173, 10, -4 }, { -49499, 10, -4 }, { -48638, 10, -4 }, { 10529, 10, -4 }, { 44607, 10, -4 }, { 42042, 10, -4 }, { -61272, 10, -4 }, { -6087, 10, -3 }, { 50259, 10, -4 }, { 28693, 10, -4 }, { 17632, 10, -4 }, { 10419, 10, -4 }, { 15318, 10, -4 }, { -764, 10, -4 }, { 3967, 10, -4 }, { 11843, 10, -4 }, { -4739, 10, -4 }, { 21916, 10, -4 }, { -49889, 10, -4 }, { -48439, 10, -4 }, { 51149, 10, -4 }, { 46443, 10, -4 }, { -70862, 10, -4 }, { -7013, 10, -3 }, { 61057, 10, -4 }, { 30286, 10, -4 }, { 37943, 10, -4 }, { 13615, 10, -4 }, { 15412, 10, -4 }, { 2507, 10, -4 }, { 12229, 10, -4 } }, y { { -16377, 10, -4 }, { -22533, 10, -4 }, { 47677, 10, -4 }, { 31866, 10, -4 }, { 8148, 10, -4 }, { 676, 10, -4 }, { 1089, 10, -3 }, { -1084, 10, -4 }, { -6104, 10, -4 }, { 24991, 10, -4 }, { -5025, 10, -4 }, { -10425, 10, -4 }, { 2941, 10, -4 }, { -13239, 10, -4 }, { 4405, 10, -4 }, { -17102, 10, -4 }, { 9845, 10, -4 }, { 34923, 10, -4 }, { -12023, 10, -4 }, { 5619, 10, -4 }, { -1004, 10, -3 }, { 3259, 10, -4 }, { -2594, 10, -4 }, { -21228, 10, -4 }, { -27156, 10, -4 }, { -20314, 10, -4 }, { 8153, 10, -4 }, { 10729, 10, -4 }, { -13183, 10, -4 }, { 25481, 10, -4 }, { 28066, 10, -4 }, { 1086, 10, -3 }, { -27484, 10, -4 }, { 20237, 10, -4 }, { -18407, 10, -4 }, { 12953, 10, -4 }, { -15022, 10, -4 }, { 8592, 10, -4 }, { -1662, 10, -4 }, { -10701, 10, -4 }, { -26743, 10, -4 }, { 54053, 10, -4 }, { -37684, 10, -4 }, { -25207, 10, -4 }, { -9791, 10, -4 } }, z { { 7928, 10, -4 }, { -3653, 10, -4 }, { -5824, 10, -4 }, { -21524, 10, -4 }, { 357, 10, -4 }, { 3516, 10, -4 }, { -6202, 10, -4 }, { 3501, 10, -4 }, { 11809, 10, -4 }, { -33, 10, -3 }, { 12543, 10, -4 }, { 5514, 10, -4 }, { 1464, 10, -4 }, { 4825, 10, -4 }, { 21129, 10, -4 }, { 7092, 10, -4 }, { -1092, 10, -4 }, { -10429, 10, -4 }, { 5693, 10, -4 }, { 21997, 10, -4 }, { 4499, 10, -4 }, { 459, 10, -4 }, { 1428, 10, -3 }, { -17481, 10, -4 }, { -25562, 10, -4 }, { -34509, 10, -4 }, { -95, 10, -2 }, { -15418, 10, -4 }, { 19077, 10, -4 }, { 8484, 10, -4 }, { 254, 10, -3 }, { 27246, 10, -4 }, { 10242, 10, -4 }, { -4252, 10, -4 }, { -183, 10, -4 }, { 2869, 10, -3 }, { 566, 10, -3 }, { -1513, 10, -4 }, { 14973, 10, -4 }, { -20157, 10, -4 }, { -19508, 10, -4 }, { -12441, 10, -4 }, { -24033, 10, -4 }, { -40083, 10, -4 }, { -36406, 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 "018913CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707726, 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 { 45801, 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 { "10165383 225 17775278392438853080", "11112662 9 15554445215010160958", "11578080 2 14116706171173789473", "12128747 34 17272853104725208617", "12156800 1 11195934788514965492", "12236239 1 16588022381500584539", "12617007 42 18337685134679728039", "13533116 47 16558748971628812579", "140371 6 18412834581411794873", "14863182 85 17917719027783194334", "14955137 171 18335417984600348424", "15219462 58 17320656589378203802", "15420108 30 17909816966838271824", "15664445 248 18335712611078161942", "17980427 23 18195228130471508472", "1813 80 18335426729164266809", "1979834 28 18131070450043282346", "20600515 1 18260829272035569480", "21033648 29 18058424583431295281", "21033650 10 17315931961294311886", "21285901 2 18198342857913338054", "21860390 5 18334858371952515252", "2260408 40 17916049930815421275", "23557571 272 18191304884263505684", "23559900 14 18271824418699893207", "3411729 13 17897163735443987472", "4340502 62 16988835094995019610", "5104073 3 18042131015667706433", "57527306 92 18114752633369393540", "621550 34 18200019656586064306", "67856867 119 18189893309155547401", "7399639 24 18200015250070840562", "81228 2 18045510707440831696", "9841814 1 18040999561355299737", "9981440 41 17323238590050807585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51633, 10, -2 }, { 1132, 10, -2 }, { 368, 10, -2 }, { 233, 10, -2 }, { 1502, 10, -2 }, { 396, 10, -2 }, { 173, 10, -2 }, { -347, 10, -2 }, { -512, 10, -2 }, { -269, 10, -2 }, { 342, 10, -2 }, { -312, 10, -2 }, { -92, 10, -2 }, { 133, 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 { 1093609, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 62, 59, 69, 73, 16, 88, 75, 67, 55, 41, 81, 40, 35, 68, 47, 42, 77, 54, 63, 57, 48, 74, 58, 87, 38, 43, 34, 53, 92, 37, 49, 82, 85, 29, 24, 44, 18, 4, 12, 13, 51, 84, 64, 65, 31, 5, 22, 86, 80, 89, 90, 93, 61, 66, 45, 71, 2, 83, 36, 3, 78, 56, 46, 50, 27, 20, 21, 70, 8, 17, 28, 33, 76, 72, 30, 19, 7, 39, 52, 25, 10, 79, 32, 11, 23, 91, 60, 6, 15, 9, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.06", "11 0.03", "12 0.04", "13 0.23", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.66", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.42", "25 -0.29", "26 -0.3", "29 0.15", "3 -0.65", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "42 0.5", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.09", "7 0.14", "8 0.33", "9 -0.18" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 18 anion", "5 1 5 8 12 13 rings", "6 11 14 15 19 20 23 rings", "6 12 13 16 17 21 22 rings" } } }, count { heavy-atom 26, 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 } } }