PC-Compounds ::= { { id { id cid 9653891 }, 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 }, element { f, o, o, o, n, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 13, 14, 14, 14, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 15, 7, 7, 10, 11, 12, 11, 13, 12, 9, 15, 29, 17, 15, 23, 24, 14, 13, 25, 26, 27, 28, 17, 18, 19, 30, 20, 31, 21, 32, 22, 33, 22, 34 }, order { single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 17, rtop 16, rbottom 30, 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 }, conformers { { x { { 75872, 10, -4 }, { -10781, 10, -4 }, { -46878, 10, -4 }, { -28685, 10, -4 }, { -34846, 10, -4 }, { -52039, 10, -4 }, { -39216, 10, -4 }, { 1495, 10, -4 }, { 13317, 10, -4 }, { -22347, 10, -4 }, { -40908, 10, -4 }, { -42407, 10, -4 }, { -53029, 10, -4 }, { -35336, 10, -4 }, { -10183, 10, -4 }, { 37351, 10, -4 }, { 23784, 10, -4 }, { 48151, 10, -4 }, { 39564, 10, -4 }, { 61165, 10, -4 }, { 52577, 10, -4 }, { 63378, 10, -4 }, { -22685, 10, -4 }, { -21488, 10, -4 }, { -61374, 10, -4 }, { -25017, 10, -4 }, { -35619, 10, -4 }, { -41212, 10, -4 }, { 1588, 10, -4 }, { 22675, 10, -4 }, { 4659, 10, -3 }, { 31348, 10, -4 }, { 69577, 10, -4 }, { 54307, 10, -4 } }, y { { -1371, 10, -4 }, { 3613, 10, -4 }, { -28164, 10, -4 }, { -22455, 10, -4 }, { 4567, 10, -4 }, { 1404, 10, -3 }, { -19236, 10, -4 }, { 203, 10, -3 }, { 1656, 10, -4 }, { 3378, 10, -4 }, { 16228, 10, -4 }, { -5729, 10, -4 }, { 372, 10, -4 }, { 29456, 10, -4 }, { 3026, 10, -4 }, { 161, 10, -4 }, { 714, 10, -4 }, { -86, 10, -3 }, { 667, 10, -4 }, { -1377, 10, -4 }, { 153, 10, -4 }, { -87, 10, -3 }, { -4819, 10, -4 }, { 12349, 10, -4 }, { -4322, 10, -4 }, { 30493, 10, -4 }, { 31099, 10, -4 }, { 37409, 10, -4 }, { 158, 10, -3 }, { 28, 10, -3 }, { -1263, 10, -4 }, { 1465, 10, -4 }, { -2173, 10, -4 }, { 546, 10, -4 } }, z { { 10107, 10, -4 }, { 10875, 10, -4 }, { 4584, 10, -4 }, { -6293, 10, -4 }, { -2928, 10, -4 }, { 7183, 10, -4 }, { -64, 10, -4 }, { -8738, 10, -4 }, { -218, 10, -3 }, { -10371, 10, -4 }, { 541, 10, -4 }, { 1689, 10, -4 }, { 7938, 10, -4 }, { -2947, 10, -4 }, { -138, 10, -3 }, { -4683, 10, -4 }, { -9894, 10, -4 }, { -1345, 10, -3 }, { 908, 10, -3 }, { -8454, 10, -4 }, { 14075, 10, -4 }, { 5309, 10, -4 }, { -17543, 10, -4 }, { -16631, 10, -4 }, { 12953, 10, -4 }, { 547, 10, -4 }, { -13763, 10, -4 }, { 1756, 10, -4 }, { -18882, 10, -4 }, { -20891, 10, -4 }, { -24199, 10, -4 }, { 16148, 10, -4 }, { -15276, 10, -4 }, { 2479, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00934E8300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 4821, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45758, 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 17917986201246549872", "10912923 1 17822014220234725812", "11089746 13 12247674985675173242", "11315181 36 18260547848740813245", "11545043 162 18272929453201742794", "12091667 2 16298383544038774100", "12107183 9 17466497915560978248", "12236239 1 17603308145908070740", "12596602 18 18410008858435841688", "12616971 3 17530689818246252174", "13167823 11 18259985989535096166", "13403585 85 18342454837606919408", "13533116 47 17773883004466774702", "13668630 136 15140683578913932288", "14251764 18 17313106354846880716", "14844126 61 18337112375781385715", "14849402 71 18041566961802961276", "15183329 4 16515683355994554218", "15348495 7 18059571438383100778", "15716309 27 17458063755237835756", "16079462 125 17560793308627994096", "17093844 174 18273208703364281937", "17349148 13 16950566583973046284", "17780758 139 18334011696760213141", "17844677 252 18412829109665995216", "17857418 61 17603299367116145874", "18927931 339 18408608080453132743", "19489759 90 18411418401692271137", "20645477 70 15140957327919658616", "21033648 29 17346302783320100512", "21792961 116 17131559350276549700", "220451 1 18113340795513379502", "2303208 19 17703522042616513126", "23081809 10 17603591837588819356", "23402539 116 16805039609939916661", "23522609 53 17532680986839856236", "23559900 14 18131069329230904384", "314194 84 16660360381548024136", "351380 3 17458062668595155710", "397830 11 17916296315951027698", "5104073 3 18337961210888270881", "5364581 5 18056750147196745112", "542803 24 18259989262595516508", "6327066 14 11238904901699912123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40296, 10, -2 }, { 1831, 10, -2 }, { 189, 10, -2 }, { 117, 10, -2 }, { 2028, 10, -2 }, { 31, 10, -2 }, { -5, 10, -2 }, { 87, 10, -2 }, { -408, 10, -2 }, { -518, 10, -2 }, { 6, 10, -2 }, { 133, 10, -2 }, { -2, 10, -2 }, { 3, 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 { 857582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2263, 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 { 2, 7, 10, 13, 15, 11, 20, 4, 3, 18, 12, 16, 17, 19, 9, 8, 14, 1, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 0.32", "11 0.01", "12 -0.07", "13 0.08", "14 0.18", "15 0.57", "16 0.09", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.19", "25 0.15", "29 0.37", "3 -0.52", "30 0.06", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.52", "5 0.05", "6 -0.57", "7 0.96", "8 -0.37", "9 -0.51" } }, { 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 { 6, 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 3 acceptor", "1 3 anion", "1 4 acceptor", "1 8 donor", "1 9 acceptor", "3 5 6 11 cation", "5 5 6 11 12 13 rings", "6 16 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 2 } } }