PC-Compounds ::= { { id { id cid 16760239 }, 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 }, element { f, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 }, { aid 19, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 15, 16, 17, 18, 18, 18 }, aid2 { 14, 14, 14, 15, 28, 17, 8, 15, 24, 16, 19, 10, 11, 12, 13, 14, 12, 20, 13, 21, 22, 23, 16, 17, 18, 25, 26, 27 }, order { single, single, single, single, single, double, single, single, single, single, triple, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 4, lbottom 6, right 16, rtop 7, rbottom 17, 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 }, conformers { { x { { -53104, 10, -4 }, { -49995, 10, -4 }, { -51385, 10, -4 }, { 17469, 10, -4 }, { 43944, 10, -4 }, { 10171, 10, -4 }, { 37261, 10, -4 }, { -3781, 10, -4 }, { -31392, 10, -4 }, { -12165, 10, -4 }, { -9203, 10, -4 }, { -2597, 10, -3 }, { -23009, 10, -4 }, { -46152, 10, -4 }, { 20687, 10, -4 }, { 33748, 10, -4 }, { 4499, 10, -3 }, { 5784, 10, -3 }, { 40045, 10, -4 }, { -8062, 10, -4 }, { -3119, 10, -4 }, { -32336, 10, -4 }, { -27154, 10, -4 }, { 13001, 10, -4 }, { 6385, 10, -3 }, { 55778, 10, -4 }, { 63448, 10, -4 }, { 25518, 10, -4 } }, y { { 9124, 10, -4 }, { -12037, 10, -4 }, { -4596, 10, -4 }, { -15951, 10, -4 }, { -20823, 10, -4 }, { 6257, 10, -4 }, { 1481, 10, -3 }, { 4277, 10, -4 }, { 357, 10, -4 }, { 14524, 10, -4 }, { -793, 10, -3 }, { 12565, 10, -4 }, { -989, 10, -3 }, { -1737, 10, -4 }, { -2647, 10, -4 }, { 746, 10, -4 }, { -9075, 10, -4 }, { -3921, 10, -4 }, { 25948, 10, -4 }, { 24079, 10, -4 }, { -16012, 10, -4 }, { 20663, 10, -4 }, { -19399, 10, -4 }, { 16015, 10, -4 }, { 863, 10, -4 }, { 3136, 10, -4 }, { -12295, 10, -4 }, { -212, 10, -2 } }, z { { -4924, 10, -4 }, { -8526, 10, -4 }, { 11859, 10, -4 }, { -2704, 10, -4 }, { 2496, 10, -4 }, { 1093, 10, -4 }, { 2482, 10, -4 }, { 722, 10, -4 }, { -17, 10, -4 }, { -3668, 10, -4 }, { 4745, 10, -4 }, { -4038, 10, -4 }, { 4374, 10, -4 }, { -418, 10, -4 }, { -148, 10, -4 }, { 424, 10, -4 }, { -947, 10, -4 }, { -6916, 10, -4 }, { 4112, 10, -4 }, { -6837, 10, -4 }, { 8665, 10, -4 }, { -7492, 10, -4 }, { 7619, 10, -4 }, { 1336, 10, -4 }, { 855, 10, -4 }, { -15009, 10, -4 }, { -11177, 10, -4 }, { -4017, 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 "00FFBDAF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 465028, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25408, 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 { "10366900 7 18113907039690769552", "10912923 1 17775569766698034769", "10968037 39 18260834799547631742", "12236239 1 16988846081483958776", "12403259 226 18263355898559644972", "12403259 415 18187358818256495012", "12616971 3 17847056692346645452", "13081056 2 18409166619121868892", "13167823 11 18272085006744357935", "13288520 33 18411702058564953285", "13533116 47 18413671318308171216", "13675066 3 18040719194717281049", "13955234 65 18342172306711494920", "1420 363 18260272949142683483", "14528608 73 18341612658991785892", "15196674 1 18410572911710288031", "15375358 24 18260829336459890643", "15880784 105 18202284744717365963", "15961568 22 17240767345598509636", "17834072 33 18272650177174447407", "17844677 252 18413112753458810897", "200 152 18131348592156876771", "20645477 70 18272091595830552678", "21267235 1 18410865343127660142", "221357 26 18411419480098476956", "23402539 116 18409725149822734447", "23557571 272 17531245011177695645", "23559900 14 18335419105993091744", "239999 70 18343586244357823550", "2871803 45 18187643583283363338", "29717793 49 17703792500490464756", "351380 180 18410008823580152646", "3545911 37 18335984250875306732", "4214541 1 18338797818919823405", "465052 167 18272938198351652718", "5104073 3 18408886226429464449", "5374978 207 18334852835966647328", "542803 24 17313106341017648846", "69090 78 18411416228386240583", "7495541 125 17489299832457983706", "77779 3 18411699885142923689", "9709674 26 18334297616553360587", "9971528 1 18113053857074784596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34749, 10, -2 }, { 1298, 10, -2 }, { 187, 10, -2 }, { 76, 10, -2 }, { 116, 10, -2 }, { 61, 10, -2 }, { -2, 10, -2 }, { -149, 10, -2 }, { 95, 10, -2 }, { -204, 10, -2 }, { -11, 10, -2 }, { 29, 10, -2 }, { -3, 10, -2 }, { 58, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 723192, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 18, 7, 21, 40, 6, 36, 5, 29, 17, 3, 25, 32, 28, 35, 2, 16, 11, 10, 12, 37, 8, 31, 9, 39, 4, 38, 15, 14, 44, 41, 22, 30, 33, 43, 13, 23, 27, 34, 19, 45, 24, 26, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 1.16", "15 0.18", "16 0.14", "17 0.49", "18 0.06", "19 -0.37", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "28 0.45", "3 -0.34", "4 -0.53", "5 -0.57", "6 -0.6", "7 0.24", "8 0.1", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "5", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 19, 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 8 } } }