PC-Compounds ::= { { id { id cid 122280 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, n, n, n, n, c, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 5, 7, 8, 10, 16, 18, 15, 31, 17, 32, 19, 23, 36, 37, 24, 16, 20, 21, 20, 24, 34, 21, 22, 23, 24, 35, 16, 17, 25, 26, 18, 27, 19, 28, 29, 30, 22, 33, 23 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 3, top 16, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 11, bottom 15, below 26, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 18, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 17, bottom 19, below 28, 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, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 47895, 10, -4 }, { 11981, 10, -4 }, { -6285, 10, -4 }, { 13026, 10, -4 }, { 37538, 10, -4 }, { -42086, 10, -4 }, { 39978, 10, -4 }, { 59239, 10, -4 }, { -53535, 10, -4 }, { 53042, 10, -4 }, { -853, 10, -3 }, { -31104, 10, -4 }, { -1376, 10, -3 }, { -47729, 10, -4 }, { 3752, 10, -4 }, { -291, 10, -4 }, { 16427, 10, -4 }, { 22828, 10, -4 }, { 32213, 10, -4 }, { -22093, 10, -4 }, { -3933, 10, -4 }, { -25097, 10, -4 }, { -38773, 10, -4 }, { -44704, 10, -4 }, { 5941, 10, -4 }, { -5825, 10, -4 }, { 22729, 10, -4 }, { 28064, 10, -4 }, { 26831, 10, -4 }, { 40364, 10, -4 }, { -781, 10, -3 }, { 21345, 10, -4 }, { 6605, 10, -4 }, { -2798, 10, -3 }, { -5761, 10, -3 }, { 44036, 10, -4 }, { 67268, 10, -4 } }, y { { 1461, 10, -3 }, { -7529, 10, -4 }, { -27708, 10, -4 }, { -37215, 10, -4 }, { 34, 10, -2 }, { 30245, 10, -4 }, { 21544, 10, -4 }, { 5779, 10, -4 }, { -13836, 10, -4 }, { 24055, 10, -4 }, { 462, 10, -4 }, { -8673, 10, -4 }, { 21786, 10, -4 }, { 8115, 10, -4 }, { -18745, 10, -4 }, { -11371, 10, -4 }, { -25742, 10, -4 }, { -15329, 10, -4 }, { -5909, 10, -4 }, { 1324, 10, -4 }, { 13128, 10, -4 }, { 14373, 10, -4 }, { 18694, 10, -4 }, { -5454, 10, -4 }, { -1175, 10, -3 }, { -17779, 10, -4 }, { -29071, 10, -4 }, { -19882, 10, -4 }, { -398, 10, -4 }, { -1157, 10, -3 }, { -34164, 10, -4 }, { -41183, 10, -4 }, { 15454, 10, -4 }, { -18128, 10, -4 }, { 10476, 10, -4 }, { 29247, 10, -4 }, { 10263, 10, -4 } }, z { { 1225, 10, -4 }, { 1033, 10, -3 }, { -13148, 10, -4 }, { 3441, 10, -4 }, { 6633, 10, -4 }, { -4297, 10, -4 }, { -11053, 10, -4 }, { -6179, 10, -4 }, { 5281, 10, -4 }, { 1169, 10, -3 }, { 1472, 10, -4 }, { 38, 10, -2 }, { -298, 10, -3 }, { 508, 10, -4 }, { -8837, 10, -4 }, { 3838, 10, -4 }, { -4342, 10, -4 }, { 4784, 10, -4 }, { -2626, 10, -4 }, { 1521, 10, -4 }, { -1304, 10, -4 }, { -1205, 10, -4 }, { -1897, 10, -4 }, { 3345, 10, -4 }, { -16987, 10, -4 }, { 10804, 10, -4 }, { -12639, 10, -4 }, { 13266, 10, -4 }, { -10399, 10, -4 }, { -7239, 10, -4 }, { -6037, 10, -4 }, { 6543, 10, -4 }, { -2031, 10, -4 }, { 5725, 10, -4 }, { 172, 10, -4 }, { -1557, 10, -3 }, { -9591, 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 "0001DDA800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 187228, 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 { 86482, 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 { "10090160 65 18260544558447977559", "10498660 4 18411983524999630728", "10906281 52 18262535757564054041", "11488393 25 17843984558460267094", "11578080 2 16589411004704207493", "12403259 118 18335688408805418160", "12788726 201 17393055349743028042", "12925494 130 18339920390618207649", "13583140 156 17243271869502960178", "14341114 328 17385441042451773048", "14528608 73 18413103948564487420", "1454969 45 18340767156600141895", "14787075 74 18342174509539210723", "14790565 3 18411985801058224960", "15196674 1 18408604725577291712", "15961568 22 18113340790839131044", "17980427 23 17894358782428185917", "19591789 44 18195809797945484641", "21065198 57 18121497947583509771", "22620623 9 16843876680179445566", "23227448 37 18199464557685244940", "23559900 14 18050844416714249595", "4325135 7 18334013908546882469", "474 4 18041003938285637612", "474229 33 18409450331586656251", "5104073 3 18262239902615012753", "6442390 28 18411418436326614866", "67856867 119 18262794047843590498", "7808743 9 18195521713578660088", "9709674 26 17909829830518284295", "9981440 41 18333452057894541266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42501, 10, -2 }, { 1127, 10, -2 }, { 349, 10, -2 }, { 89, 10, -2 }, { 321, 10, -2 }, { 101, 10, -2 }, { 5, 10, -2 }, { -746, 10, -2 }, { -85, 10, -2 }, { 87, 10, -2 }, { 46, 10, -2 }, { 51, 10, -2 }, { 8, 10, -2 }, { 63, 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 { 900411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2394, 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 { 5, 55, 12, 70, 56, 52, 65, 23, 82, 57, 71, 13, 61, 84, 24, 17, 15, 88, 41, 7, 69, 30, 66, 45, 18, 9, 27, 46, 38, 3, 83, 80, 29, 86, 11, 44, 4, 76, 73, 43, 37, 53, 77, 74, 22, 8, 14, 75, 25, 34, 26, 49, 10, 62, 47, 1, 51, 39, 42, 79, 59, 16, 40, 87, 35, 33, 81, 6, 19, 31, 63, 20, 78, 48, 50, 2, 60, 28, 54, 21, 36, 72, 68, 67, 64, 85, 58, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.51", "10 -0.7", "11 0.05", "12 -0.49", "13 -0.57", "14 -0.49", "15 0.28", "16 0.54", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 -0.09", "21 0.04", "22 0.14", "23 0.72", "24 0.69", "3 -0.68", "31 0.4", "32 0.4", "33 0.15", "34 0.37", "35 0.37", "36 0.5", "37 0.5", "4 -0.68", "5 -0.55", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.57" } }, { 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 { 5, 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 { "17", "1 10 acceptor", "1 12 donor", "1 14 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 13 21 cation", "4 1 7 8 10 anion", "5 11 13 20 21 22 rings", "5 2 15 16 17 18 rings", "6 12 14 20 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }