PC-Compounds ::= { { id { id cid 16219825 }, 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, 56, 57, 58, 59 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 49, 50, 23, 51, 52, 25, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 28, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 14, bottom 33, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 36, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 18, below 42, parity any, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 39, rbottom 17, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 53811, 10, -4 }, { 22985, 10, -4 }, { 31346, 10, -4 }, { -51633, 10, -4 }, { -48341, 10, -4 }, { 19025, 10, -4 }, { 29679, 10, -4 }, { 42148, 10, -4 }, { 42154, 10, -4 }, { 8055, 10, -4 }, { 27472, 10, -4 }, { -4109, 10, -4 }, { 2553, 10, -3 }, { -14966, 10, -4 }, { 24626, 10, -4 }, { -27435, 10, -4 }, { 20465, 10, -4 }, { 8348, 10, -4 }, { -34623, 10, -4 }, { -3882, 10, -4 }, { -40096, 10, -4 }, { -15739, 10, -4 }, { -28199, 10, -4 }, { -47003, 10, -4 }, { -39618, 10, -4 }, { 14875, 10, -4 }, { 31831, 10, -4 }, { 41716, 10, -4 }, { 4743, 10, -3 }, { 46414, 10, -4 }, { 4809, 10, -4 }, { 1182, 10, -3 }, { -8027, 10, -4 }, { -1299, 10, -4 }, { 23117, 10, -4 }, { -10862, 10, -4 }, { -17776, 10, -4 }, { 61477, 10, -4 }, { 27076, 10, -4 }, { -34501, 10, -4 }, { -24595, 10, -4 }, { 18248, 10, -4 }, { 5789, 10, -4 }, { 11112, 10, -4 }, { -42971, 10, -4 }, { -28002, 10, -4 }, { -6974, 10, -4 }, { -132, 10, -3 }, { -47305, 10, -4 }, { -31937, 10, -4 }, { -12725, 10, -4 }, { -18221, 10, -4 }, { 38901, 10, -4 }, { -3139, 10, -3 }, { -25846, 10, -4 }, { -42407, 10, -4 }, { -36832, 10, -4 }, { -48425, 10, -4 }, { -56097, 10, -4 } }, y { { 3685, 10, -4 }, { 38782, 10, -4 }, { -42357, 10, -4 }, { -3904, 10, -4 }, { 16516, 10, -4 }, { 15209, 10, -4 }, { 4207, 10, -4 }, { 10446, 10, -4 }, { 24903, 10, -4 }, { 14158, 10, -4 }, { 27675, 10, -4 }, { 2264, 10, -3 }, { -8569, 10, -4 }, { 21834, 10, -4 }, { -2031, 10, -3 }, { 30099, 10, -4 }, { -33132, 10, -4 }, { -397, 10, -2 }, { 26424, 10, -4 }, { -30511, 10, -4 }, { 12156, 10, -4 }, { -36749, 10, -4 }, { -27886, 10, -4 }, { 8871, 10, -4 }, { -34486, 10, -4 }, { 15389, 10, -4 }, { 2308, 10, -4 }, { 10038, 10, -4 }, { 26037, 10, -4 }, { 31634, 10, -4 }, { 3731, 10, -4 }, { 17284, 10, -4 }, { 19013, 10, -4 }, { 33122, 10, -4 }, { -8145, 10, -4 }, { 25465, 10, -4 }, { 11373, 10, -4 }, { 8435, 10, -4 }, { -20817, 10, -4 }, { 29212, 10, -4 }, { 40686, 10, -4 }, { -31574, 10, -4 }, { -48914, 10, -4 }, { -42925, 10, -4 }, { 33421, 10, -4 }, { 28016, 10, -4 }, { -27879, 10, -4 }, { -21136, 10, -4 }, { 1086, 10, -3 }, { 4965, 10, -4 }, { -38939, 10, -4 }, { -46361, 10, -4 }, { -38427, 10, -4 }, { -25812, 10, -4 }, { -18257, 10, -4 }, { -44011, 10, -4 }, { -36391, 10, -4 }, { -27987, 10, -4 }, { -6122, 10, -4 } }, z { { -1992, 10, -4 }, { 3014, 10, -4 }, { -5984, 10, -4 }, { -13306, 10, -4 }, { -22679, 10, -4 }, { -1221, 10, -4 }, { -4, 10, -4 }, { -6413, 10, -4 }, { -1496, 10, -4 }, { 9228, 10, -4 }, { 463, 10, -4 }, { 5474, 10, -4 }, { -6571, 10, -4 }, { 16224, 10, -4 }, { -154, 10, -4 }, { 12932, 10, -4 }, { -6801, 10, -4 }, { -48, 10, -4 }, { -8, 10, -3 }, { 672, 10, -4 }, { -185, 10, -4 }, { 8106, 10, -4 }, { 8232, 10, -4 }, { -13227, 10, -4 }, { 15815, 10, -4 }, { -11384, 10, -4 }, { 10621, 10, -4 }, { -17369, 10, -4 }, { 802, 10, -3 }, { -8976, 10, -4 }, { 10225, 10, -4 }, { 1905, 10, -3 }, { -4093, 10, -4 }, { 4043, 10, -4 }, { -17168, 10, -4 }, { 25731, 10, -4 }, { 17902, 10, -4 }, { -563, 10, -3 }, { 1043, 10, -3 }, { 21278, 10, -4 }, { 12423, 10, -4 }, { -17425, 10, -4 }, { -5436, 10, -4 }, { 10083, 10, -4 }, { -1462, 10, -4 }, { -8667, 10, -4 }, { -9519, 10, -4 }, { 5733, 10, -4 }, { 7959, 10, -4 }, { 1053, 10, -4 }, { 18427, 10, -4 }, { 3432, 10, -4 }, { -10684, 10, -4 }, { -2046, 10, -4 }, { 12912, 10, -4 }, { 11197, 10, -4 }, { 26228, 10, -4 }, { 15787, 10, -4 }, { -21755, 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 "00F77EB100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 211285, 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 { 66031, 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 { "10688039 33 17683249423227749171", "1100329 8 18050016493291230970", "13402501 40 18194688305144690267", "14251757 17 18335138696326480803", "14931854 50 18341604898402542581", "15250474 111 18129653085503960325", "17138139 8 17916565635774963605", "20028762 73 18129657501157206054", "20764821 26 18196086866523002959", "21054139 6 18273209777581372892", "21304303 94 18337378362941820833", "21857420 4 15590701306215157085", "373842 8 18410569548967927090", "3882209 13 15662796223524317683", "4283 87 17836644120042873363", "463206 1 17834403323877300289", "50150288 127 16986625021078363729", "6433294 58 18411143506542128507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1024, 10, -2 }, { 685, 10, -2 }, { 134, 10, -2 }, { 403, 10, -2 }, { 581, 10, -2 }, { -23, 10, -2 }, { -378, 10, -2 }, { -349, 10, -2 }, { 38, 10, -2 }, { 133, 10, -2 }, { 217, 10, -2 }, { -35, 10, -2 }, { 204, 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 { 94515, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2929, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 54, 65, 2, 72, 77, 14, 40, 11, 52, 9, 59, 25, 55, 61, 76, 37, 75, 22, 24, 58, 43, 26, 69, 44, 62, 64, 36, 53, 67, 31, 41, 71, 12, 5, 38, 74, 48, 19, 45, 27, 47, 32, 35, 10, 73, 39, 15, 8, 30, 23, 13, 16, 51, 60, 50, 70, 49, 4, 28, 18, 63, 17, 42, 3, 66, 46, 56, 33, 57, 20, 68, 21, 34, 7, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 6, atom-chiral-def 1, atom-chiral-undef 5, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }