PC-Compound ::= { id { id cid 1388 }, 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 { n, 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, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 2, 5, 8, 3, 14, 15, 4, 16, 17, 6, 7, 6, 18, 19, 20, 9, 10, 21, 22, 23, 11, 24, 12, 25, 13, 26, 13, 27, 28 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 { { -31689, 10, -4 }, { -25436, 10, -4 }, { -10698, 10, -4 }, { -333, 10, -3 }, { -25327, 10, -4 }, { -1028, 10, -3 }, { 11493, 10, -4 }, { -46075, 10, -4 }, { 18705, 10, -4 }, { 18307, 10, -4 }, { 32652, 10, -4 }, { 32253, 10, -4 }, { 39426, 10, -4 }, { -26202, 10, -4 }, { -30482, 10, -4 }, { -5906, 10, -4 }, { -10225, 10, -4 }, { -28501, 10, -4 }, { -28558, 10, -4 }, { -5361, 10, -4 }, { -48376, 10, -4 }, { -50695, 10, -4 }, { -50878, 10, -4 }, { 13816, 10, -4 }, { 13051, 10, -4 }, { 38243, 10, -4 }, { 37533, 10, -4 }, { 50285, 10, -4 } }, y { { 1174, 10, -4 }, { 10206, 10, -4 }, { 12449, 10, -4 }, { -415, 10, -4 }, { -12082, 10, -4 }, { -11662, 10, -4 }, { -178, 10, -4 }, { 8, 10, -3 }, { -1162, 10, -3 }, { 11484, 10, -4 }, { -114, 10, -2 }, { 11704, 10, -4 }, { 261, 10, -4 }, { 6176, 10, -4 }, { 19946, 10, -4 }, { 17757, 10, -4 }, { 18969, 10, -4 }, { -17715, 10, -4 }, { -17757, 10, -4 }, { -2108, 10, -3 }, { -3905, 10, -4 }, { -6448, 10, -4 }, { 9878, 10, -4 }, { -20828, 10, -4 }, { 20544, 10, -4 }, { -2029, 10, -3 }, { 20775, 10, -4 }, { 435, 10, -4 } }, z { { -3025, 10, -4 }, { 6681, 10, -4 }, { 2971, 10, -4 }, { 4, 10, -4 }, { -2636, 10, -4 }, { -2542, 10, -4 }, { -59, 10, -4 }, { -698, 10, -4 }, { 3434, 10, -4 }, { -362, 10, -3 }, { 3369, 10, -4 }, { -3686, 10, -4 }, { -191, 10, -4 }, { 16871, 10, -4 }, { 6656, 10, -4 }, { 11291, 10, -4 }, { -5849, 10, -4 }, { -11494, 10, -4 }, { 6191, 10, -4 }, { -4786, 10, -4 }, { 9249, 10, -4 }, { -8188, 10, -4 }, { -1674, 10, -4 }, { 6496, 10, -4 }, { -6504, 10, -4 }, { 6141, 10, -4 }, { -6479, 10, -4 }, { -235, 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 "0000056C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 319278, 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 { 15223, 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 { "10130415 120 18413105060992451257", "11132069 177 18342170076890043368", "11471102 20 18334010597090206454", "12162725 195 18413110541307482208", "12251169 10 18411138026042402894", "12932764 1 16950551190726049682", "13380535 76 18411984658649515782", "13581323 91 17917707980963603198", "13690532 89 18409446951426171819", "13760787 5 18411980269830710173", "14144814 61 18411420592099049408", "14251717 144 18334293154383059210", "14325111 11 18411139121269736304", "14897335 6 18410291440996896138", "14993402 34 18410857654856528188", "15442244 35 18194965141250428194", "15536298 74 18413952789274634048", "15669948 3 18131346461800630055", "15775835 57 18410298020712889212", "16945 1 18339368478307528754", "17802600 8 18411131429036329552", "18186145 218 17822284699699610494", "18522853 276 18342454842038744504", "19026448 4 17167581588057409257", "19422 9 18411984654322601178", "200 152 18341888597860990951", "20279233 1 16226051089036277632", "20510252 161 17917434168456780809", "20528008 55 18412259553809720753", "20559304 39 18412825763965086192", "20645477 70 18334290929284421542", "21119208 17 18409730664043745084", "21267235 1 18410865347275070794", "2255824 54 18113339713313574210", "23048698 100 18333452036266359512", "23402539 116 17988634186701568957", "23402655 69 18408882919104153372", "23463225 33 18410573955287270118", "23559900 14 18202560709593849216", "2748010 2 13727392704480777254", "3312278 4 18338238274980878563", "474 4 17896043320278785012", "5104073 3 18410011056688711035", "537710 114 18341615931925826201", "57096353 35 18339080518077901278", "69090 78 18412822491031422407", "7364860 26 18343582945664483056", "9709674 26 18412832390657207446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26255, 10, -2 }, { 757, 10, -2 }, { 145, 10, -2 }, { 71, 10, -2 }, { 222, 10, -2 }, { 2, 10, -2 }, { 2, 10, -2 }, { -4, 10, -2 }, { -17, 10, -2 }, { -29, 10, -2 }, { 3, 10, -2 }, { 2, 10, -2 }, { -3, 10, -2 }, { -57, 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 { 549228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1487, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 -0.81", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "2 0.27", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.14", "4 -0.17", "5 0.41", "6 -0.29", "7 0.03", "8 0.27", "9 -0.15" } }, { 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 { 18, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 1 cation", "6 1 2 3 4 5 6 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }