PC-Compounds ::= { { id { id cid 57812799 }, 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 }, element { s, s, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 17, 17, 17, 18, 18, 18 }, aid2 { 10, 12, 13, 16, 14, 25, 15, 26, 14, 15, 16, 17, 16, 10, 11, 20, 13, 14, 12, 15, 19, 21, 22, 23, 24, 18, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 9, bottom 13, below 14, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 12, bottom 15, below 19, parity clockwise, 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 }, conformers { { x { { -21112, 10, -4 }, { 1512, 10, -3 }, { -3773, 10, -4 }, { -41054, 10, -4 }, { -1214, 10, -3 }, { -32921, 10, -4 }, { 40439, 10, -4 }, { 30409, 10, -4 }, { -15973, 10, -4 }, { -9842, 10, -4 }, { -24334, 10, -4 }, { -32667, 10, -4 }, { 3918, 10, -4 }, { -8857, 10, -4 }, { -32999, 10, -4 }, { 29909, 10, -4 }, { 52672, 10, -4 }, { 63206, 10, -4 }, { -18042, 10, -4 }, { -8882, 10, -4 }, { -41135, 10, -4 }, { -36466, 10, -4 }, { 3281, 10, -4 }, { 8366, 10, -4 }, { -3031, 10, -4 }, { -46847, 10, -4 }, { 55956, 10, -4 }, { 51051, 10, -4 }, { 59982, 10, -4 }, { 64806, 10, -4 }, { 72706, 10, -4 } }, y { { 14405, 10, -4 }, { 1142, 10, -4 }, { 3177, 10, -3 }, { -25626, 10, -4 }, { 20273, 10, -4 }, { -19099, 10, -4 }, { -5978, 10, -4 }, { -853, 10, -4 }, { -1806, 10, -4 }, { 9384, 10, -4 }, { -9192, 10, -4 }, { 908, 10, -4 }, { 5867, 10, -4 }, { 2076, 10, -3 }, { -18303, 10, -4 }, { -208, 10, -3 }, { -871, 10, -3 }, { -12862, 10, -4 }, { -15271, 10, -4 }, { -7888, 10, -4 }, { 4717, 10, -4 }, { -3255, 10, -4 }, { -2497, 10, -4 }, { 14362, 10, -4 }, { 39343, 10, -4 }, { -31672, 10, -4 }, { 302, 10, -4 }, { -16792, 10, -4 }, { -21759, 10, -4 }, { -4949, 10, -4 }, { -1503, 10, -3 } }, z { { 15615, 10, -4 }, { -556, 10, -3 }, { -1361, 10, -4 }, { 4579, 10, -4 }, { -19177, 10, -4 }, { -15691, 10, -4 }, { -4232, 10, -4 }, { 15761, 10, -4 }, { -4925, 10, -4 }, { 2263, 10, -4 }, { 4557, 10, -4 }, { 12314, 10, -4 }, { 7852, 10, -4 }, { -7416, 10, -4 }, { -3496, 10, -4 }, { 3577, 10, -4 }, { 2694, 10, -4 }, { -7354, 10, -4 }, { 11183, 10, -4 }, { -8997, 10, -4 }, { 6501, 10, -4 }, { 2169, 10, -3 }, { 14917, 10, -4 }, { 13171, 10, -4 }, { -7551, 10, -4 }, { -531, 10, -4 }, { 799, 10, -3 }, { 9911, 10, -4 }, { -12863, 10, -4 }, { -14752, 10, -4 }, { -2391, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372273F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 290432, 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 { 45783, 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 { "10680689 15 18261961730853150336", "10989021 7 18336546139470724001", "11046707 91 18410855464634314162", "12553582 1 18186796993557839426", "12633257 1 17059789882969849979", "12916754 54 18411702093341669800", "13214271 11 17060339578675242280", "13288520 33 18410297999412184538", "13583140 156 16487255439454980474", "13675066 3 15913327966748609994", "14251751 93 18263925428482195338", "14251764 75 12037653906268046287", "15534591 1 9223236243164181869", "1813 80 18337686311632675087", "19765921 60 9367085349636833565", "200 152 17240488004866265088", "20361792 2 18187645859832204089", "20671657 53 18189333653267533407", "21339142 126 18261678073463613833", "21339142 36 18335976497847641829", "21426921 1 18335421206232151492", "22112679 90 18265916763898274789", "22620623 9 18190718926191574029", "23402539 116 18040721346622600770", "23419403 2 17770464785940360593", "23557571 272 18341332189190539700", "23559900 14 18059565927502535273", "23598288 3 17896341137368725645", "3268164 11 17822292340994835604", "3286 77 17703787076242000162", "59755656 520 18054790572652433801", "603831 33 17531240626480186466", "6049 1 18200860817383606888", "7970288 3 18337957916538344786" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33793, 10, -2 }, { 1005, 10, -2 }, { 256, 10, -2 }, { 141, 10, -2 }, { 1888, 10, -2 }, { 49, 10, -2 }, { -13, 10, -2 }, { -81, 10, -1 }, { 19, 10, -2 }, { -312, 10, -2 }, { -73, 10, -2 }, { -72, 10, -2 }, { 4, 10, -1 }, { -15, 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 { 656981, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 19, 60, 77, 79, 55, 87, 46, 75, 29, 61, 89, 50, 52, 88, 56, 21, 78, 91, 86, 67, 33, 70, 48, 74, 69, 47, 22, 45, 36, 82, 83, 40, 85, 41, 57, 27, 18, 63, 66, 68, 34, 23, 90, 24, 2, 59, 58, 64, 76, 71, 51, 39, 80, 65, 28, 26, 20, 54, 81, 72, 49, 35, 25, 38, 73, 37, 84, 12, 15, 42, 43, 9, 31, 14, 11, 7, 5, 44, 32, 4, 13, 53, 16, 6, 17, 8, 10, 62, 3 } } } } }, 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 -0.46", "10 0.56", "11 0.33", "12 0.23", "13 0.23", "14 0.66", "15 0.66", "16 0.86", "17 0.28", "2 -0.37", "20 0.36", "25 0.5", "26 0.5", "3 -0.65", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.43", "8 -0.57", "9 -0.9" } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "1 9 donor", "3 3 5 14 anion", "3 4 6 15 anion", "5 1 9 10 11 12 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }