PC-Compounds ::= { { id { id cid 5372015 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 20, 20, 20 }, aid2 { 16, 19, 5, 6, 26, 7, 19, 29, 9, 10, 11, 12, 13, 14, 15, 18, 14, 16, 12, 21, 13, 22, 23, 24, 25, 17, 27, 17, 28, 30, 31, 32, 20, 33, 34, 35 }, order { double, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 3, right 9, rtop 16, rbottom 14, parity opposite, 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, 35 }, conformers { { x { { -35726, 10, -4 }, { 57134, 10, -4 }, { -7032, 10, -4 }, { 47292, 10, -4 }, { -15937, 10, -4 }, { 6596, 10, -4 }, { 33743, 10, -4 }, { -43934, 10, -4 }, { -27726, 10, -4 }, { 15756, 10, -4 }, { 11109, 10, -4 }, { 29297, 10, -4 }, { 2465, 10, -3 }, { -31367, 10, -4 }, { -54157, 10, -4 }, { -38437, 10, -4 }, { -51932, 10, -4 }, { -48188, 10, -4 }, { 57812, 10, -4 }, { 71045, 10, -4 }, { 12412, 10, -4 }, { 4312, 10, -4 }, { 35726, 10, -4 }, { 27981, 10, -4 }, { -24071, 10, -4 }, { -9521, 10, -4 }, { -64108, 10, -4 }, { -59742, 10, -4 }, { 49737, 10, -4 }, { -51827, 10, -4 }, { -39951, 10, -4 }, { -56213, 10, -4 }, { 73345, 10, -4 }, { 78969, 10, -4 }, { 70604, 10, -4 } }, y { { 25642, 10, -4 }, { -15092, 10, -4 }, { -2269, 10, -4 }, { 5682, 10, -4 }, { 7669, 10, -4 }, { -273, 10, -4 }, { 3696, 10, -4 }, { -14113, 10, -4 }, { 3464, 10, -4 }, { -10659, 10, -4 }, { 12112, 10, -4 }, { -8679, 10, -4 }, { 14092, 10, -4 }, { -10798, 10, -4 }, { -4064, 10, -4 }, { 13797, 10, -4 }, { 9072, 10, -4 }, { -28398, 10, -4 }, { -3472, 10, -4 }, { 2592, 10, -4 }, { -20354, 10, -4 }, { 20433, 10, -4 }, { -17192, 10, -4 }, { 23788, 10, -4 }, { -18686, 10, -4 }, { -10721, 10, -4 }, { -7505, 10, -4 }, { 16388, 10, -4 }, { 14977, 10, -4 }, { -30153, 10, -4 }, { -35391, 10, -4 }, { -30882, 10, -4 }, { 11027, 10, -4 }, { -4888, 10, -4 }, { 6043, 10, -4 } }, z { { -1115, 10, -4 }, { -155, 10, -3 }, { -7119, 10, -4 }, { 3681, 10, -4 }, { -5309, 10, -4 }, { -441, 10, -3 }, { 1, 10, -1 }, { 2706, 10, -4 }, { -2158, 10, -4 }, { -635, 10, -3 }, { 254, 10, -4 }, { -365, 10, -3 }, { 2952, 10, -4 }, { -623, 10, -4 }, { 487, 10, -3 }, { 101, 10, -4 }, { 3736, 10, -4 }, { 4395, 10, -4 }, { 2323, 10, -4 }, { 6268, 10, -4 }, { -9963, 10, -4 }, { 1893, 10, -4 }, { -5399, 10, -4 }, { 6569, 10, -4 }, { -1924, 10, -4 }, { -12123, 10, -4 }, { 7547, 10, -4 }, { 5402, 10, -4 }, { 7037, 10, -4 }, { 14577, 10, -4 }, { 2591, 10, -4 }, { -2636, 10, -4 }, { -3, 10, -2 }, { 5361, 10, -4 }, { 16636, 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 "0051F86F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 645645, 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 { 35527, 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 18272079539973469112", "10319926 262 18340475725197831305", "11315181 36 18186802504349006773", "12107183 9 17686614645730386569", "12236239 1 17313107457703910117", "12507557 5 17917993888552532361", "12596602 18 18413105065883485578", "12670543 26 8646498435795525744", "13288520 33 18259984890276416109", "13668630 136 14779270812882371609", "13675066 3 18059851775056464076", "14251732 16 18337390547674479136", "14341114 176 18410298016433889137", "14844126 61 18335706109052220443", "14849402 71 18265053720828805232", "14933364 13 18342458149669996952", "15348495 7 18272365425422487994", "15716309 27 17749107786013723272", "17093844 174 18114176437145882857", "17844677 252 18410580599760322280", "18222031 100 16950555627648708980", "18927931 339 18335988636110762647", "19433438 28 18342735247336535433", "19489759 90 18260829297963446937", "21033648 29 17345737625600482417", "21065198 57 18411984641933493493", "21267235 1 18409736170197125759", "220451 1 17967817111456775450", "23402539 116 18040149621687016533", "23522609 53 17823443538312566308", "23559900 14 18410848889445760833", "26918003 58 18343866619442948793", "3545911 37 18342739594149361325", "4073 2 18261117382900529914", "4214541 1 18410293597292304149", "4463277 17 18342174467175035124", "465052 167 18412265034953154422", "5104073 3 18342455945671045992", "67856867 119 18188495794847207333", "7495541 125 18337111262930759212", "9709674 26 18342465807596874479" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38491, 10, -2 }, { 1647, 10, -2 }, { 203, 10, -2 }, { 74, 10, -2 }, { 1398, 10, -2 }, { 32, 10, -2 }, { 0, 10, 0 }, { 323, 10, -2 }, { -385, 10, -2 }, { -297, 10, -2 }, { -12, 10, -2 }, { 6, 10, -2 }, { 5, 10, -2 }, { 66, 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 { 815433, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2136, 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, 7, 12, 5, 10, 4, 2, 3, 8, 6, 9, 11 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 0.56", "17 -0.14", "18 0.14", "19 0.57", "2 -0.57", "20 0.06", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.37", "3 -0.46", "4 -0.55", "5 -0.49", "6 0.1", "7 0.12", "8 -0.14", "9 0.44" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 6 7 10 11 12 13 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 20, 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 } } }