PC-Compounds ::= { { id { id cid 20885147 }, 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 { s, o, o, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 22, 25, 17, 26, 7, 8, 12, 16, 17, 51, 21, 26, 55, 9, 13, 31, 10, 14, 32, 11, 33, 34, 11, 35, 36, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 46, 16, 47, 48, 49, 50, 18, 19, 20, 21, 52, 23, 53, 22, 23, 54, 25, 26, 27, 28, 29, 56, 30, 57, 30, 58, 59 }, order { single, single, double, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 14, below 32, 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, 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 { { -44179, 10, -4 }, { 1724, 10, -3 }, { -52921, 10, -4 }, { 46202, 10, -4 }, { 22125, 10, -4 }, { -33008, 10, -4 }, { 42125, 10, -4 }, { 60283, 10, -4 }, { 44514, 10, -4 }, { 62763, 10, -4 }, { 58853, 10, -4 }, { 43116, 10, -4 }, { 27311, 10, -4 }, { 70762, 10, -4 }, { 45022, 10, -4 }, { 36119, 10, -4 }, { 13703, 10, -4 }, { -358, 10, -4 }, { -10316, 10, -4 }, { -3813, 10, -4 }, { -23841, 10, -4 }, { -27337, 10, -4 }, { -17229, 10, -4 }, { -50237, 10, -4 }, { -50187, 10, -4 }, { -45641, 10, -4 }, { -55365, 10, -4 }, { -55224, 10, -4 }, { -60275, 10, -4 }, { -60208, 10, -4 }, { 4801, 10, -3 }, { 62163, 10, -4 }, { 42189, 10, -4 }, { 37701, 10, -4 }, { 56897, 10, -4 }, { 73282, 10, -4 }, { 59845, 10, -4 }, { 65624, 10, -4 }, { 49127, 10, -4 }, { 32695, 10, -4 }, { 20794, 10, -4 }, { 25304, 10, -4 }, { 2432, 10, -3 }, { 69591, 10, -4 }, { 70401, 10, -4 }, { 80857, 10, -4 }, { 42271, 10, -4 }, { 55467, 10, -4 }, { 37745, 10, -4 }, { 38718, 10, -4 }, { 18389, 10, -4 }, { -7588, 10, -4 }, { 3581, 10, -4 }, { -19701, 10, -4 }, { -29519, 10, -4 }, { -55534, 10, -4 }, { -55324, 10, -4 }, { -64172, 10, -4 }, { -64054, 10, -4 } }, y { { 16632, 10, -4 }, { 5175, 10, -4 }, { -192, 10, -3 }, { -3666, 10, -4 }, { 22097, 10, -4 }, { 4993, 10, -4 }, { -17405, 10, -4 }, { -2704, 10, -4 }, { -27035, 10, -4 }, { -12131, 10, -4 }, { -26505, 10, -4 }, { 6226, 10, -4 }, { -18371, 10, -4 }, { -4882, 10, -4 }, { 20376, 10, -4 }, { 2317, 10, -3 }, { 13046, 10, -4 }, { 13356, 10, -4 }, { 9306, 10, -4 }, { 17642, 10, -4 }, { 9227, 10, -4 }, { 13961, 10, -4 }, { 18066, 10, -4 }, { -6598, 10, -4 }, { 65, 10, -4 }, { -559, 10, -4 }, { -19648, 10, -4 }, { -6433, 10, -4 }, { -26047, 10, -4 }, { -19435, 10, -4 }, { -20889, 10, -4 }, { 722, 10, -3 }, { -37319, 10, -4 }, { -24557, 10, -4 }, { -8651, 10, -4 }, { -11759, 10, -4 }, { -32678, 10, -4 }, { -3073, 10, -3 }, { 4786, 10, -4 }, { 5534, 10, -4 }, { -13897, 10, -4 }, { -13616, 10, -4 }, { -28862, 10, -4 }, { -14492, 10, -4 }, { 3034, 10, -4 }, { -4674, 10, -4 }, { 27381, 10, -4 }, { 22691, 10, -4 }, { 33508, 10, -4 }, { 16756, 10, -4 }, { 28929, 10, -4 }, { 5977, 10, -4 }, { 20609, 10, -4 }, { 21764, 10, -4 }, { 5551, 10, -4 }, { -24995, 10, -4 }, { -1456, 10, -4 }, { -36157, 10, -4 }, { -24369, 10, -4 } }, z { { 10034, 10, -4 }, { -15631, 10, -4 }, { -26539, 10, -4 }, { 3604, 10, -4 }, { -535, 10, -4 }, { -17741, 10, -4 }, { 7254, 10, -4 }, { -847, 10, -4 }, { -454, 10, -3 }, { -12745, 10, -4 }, { -9623, 10, -4 }, { 13935, 10, -4 }, { 11225, 10, -4 }, { 1019, 10, -3 }, { 8448, 10, -4 }, { -3628, 10, -4 }, { -6891, 10, -4 }, { -2804, 10, -4 }, { -11687, 10, -4 }, { 9948, 10, -4 }, { -7872, 10, -4 }, { 4855, 10, -4 }, { 13714, 10, -4 }, { -3979, 10, -4 }, { 8291, 10, -4 }, { -16682, 10, -4 }, { -4794, 10, -4 }, { 19658, 10, -4 }, { 6575, 10, -4 }, { 18808, 10, -4 }, { 15836, 10, -4 }, { -5072, 10, -4 }, { -1518, 10, -4 }, { -12793, 10, -4 }, { -21356, 10, -4 }, { -15818, 10, -4 }, { -18622, 10, -4 }, { -2109, 10, -4 }, { 22981, 10, -4 }, { 17183, 10, -4 }, { 3663, 10, -4 }, { 20872, 10, -4 }, { 12315, 10, -4 }, { 1528, 10, -3 }, { 17735, 10, -4 }, { 5925, 10, -4 }, { 16454, 10, -4 }, { 6159, 10, -4 }, { -6881, 10, -4 }, { -12109, 10, -4 }, { 5967, 10, -4 }, { -21693, 10, -4 }, { 17327, 10, -4 }, { 23648, 10, -4 }, { -27287, 10, -4 }, { -14264, 10, -4 }, { 29334, 10, -4 }, { 587, 10, -3 }, { 27684, 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 "013EAE9B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 838088, 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 { 45686, 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 { "10 15 16558756753903519713", "10316853 100 18261117391801759314", "10319926 262 14549019896513203565", "11796584 16 18040983043227629049", "12422481 6 16917074313061361725", "12596602 18 18131353016100150112", "13533116 47 18201717379822686688", "1361 4 18191031311816097531", "13782708 43 18186239537052101448", "14211702 104 18410581707708689627", "14251740 57 18410859862886417258", "14556957 393 13695857126333182263", "15352257 5 18261397775197146787", "15510800 12 17822865315703295395", "15721738 202 18059858342409723834", "15799311 1 18340222859098550982", "19377110 9 17561084734674696933", "19958102 18 17458344195248930011", "20691028 202 9150905992255894655", "21033650 10 15936681580869709117", "21599406 157 17313105228568976022", "21623969 137 18334572481791537658", "22122407 14 9799151659417567575", "2303208 19 18114178657179666997", "25122255 55 18187367648993721787", "25269216 80 15936697034304289019", "2748736 6 8718540580461920194", "2838139 119 8790887376064682595", "3383291 50 18410292540398748626", "3680242 22 17132115770803911128", "392239 28 16200433580748434025", "46194498 28 17967811665850149652", "474113 269 18059007406979610319", "5104073 3 17775012275379489353", "6431902 208 18411699881180434811", "7237137 82 12540990615932430361", "86090 222 18187083979415512570", "999808 66 18272935986084857382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59455, 10, -2 }, { 1982, 10, -2 }, { 298, 10, -2 }, { 185, 10, -2 }, { 543, 10, -2 }, { 91, 10, -2 }, { 38, 10, -2 }, { 1306, 10, -2 }, { -222, 10, -2 }, { 13, 10, -1 }, { -41, 10, -2 }, { -22, 10, -1 }, { 2, 10, -1 }, { 123, 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 { 1255909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3332, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 99, 71, 43, 25, 45, 77, 152, 120, 42, 51, 16, 125, 113, 10, 140, 147, 85, 36, 110, 64, 97, 49, 131, 81, 62, 112, 53, 119, 122, 79, 106, 153, 109, 151, 127, 157, 13, 124, 114, 101, 11, 128, 3, 90, 80, 86, 133, 92, 24, 132, 70, 7, 137, 105, 22, 134, 15, 35, 4, 107, 54, 135, 88, 130, 46, 69, 84, 143, 138, 14, 150, 74, 21, 144, 83, 123, 76, 104, 115, 20, 59, 89, 5, 37, 63, 145, 111, 57, 61, 39, 33, 50, 19, 126, 31, 27, 142, 154, 44, 121, 116, 141, 87, 30, 67, 146, 66, 82, 68, 94, 12, 28, 102, 95, 117, 93, 6, 98, 55, 75, 29, 149, 148, 52, 17, 1, 48, 155, 72, 18, 40, 78, 139, 34, 41, 136, 47, 23, 129, 65, 60, 9, 96, 8, 91, 26, 156, 100, 118, 56, 38, 58, 108, 32, 73, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "12 0.27", "16 0.3", "17 0.54", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 0.1", "23 -0.15", "24 0.09", "25 0.1", "26 0.54", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.81", "5 -0.73", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "7 0.27", "8 0.27" } }, { 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 { 76, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 18 19 20 21 22 23 rings", "6 24 25 27 28 29 30 rings", "6 4 7 8 9 10 11 rings", "7 1 6 21 22 24 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }