PC-Compound ::= { id { id cid 1715135 }, 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 }, element { o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 11, 3, 4, 17, 18, 5, 19, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 11, 27, 28, 29, 10, 30, 12, 13, 31, 14, 32, 15, 33, 16, 34, 16, 35, 36 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 11, right 9, rtop 30, rbottom 10, 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, 36 }, conformers { { x { { 3714, 10, -4 }, { -27847, 10, -4 }, { -24268, 10, -4 }, { -40928, 10, -4 }, { -11224, 10, -4 }, { -4406, 10, -3 }, { 1115, 10, -4 }, { -57181, 10, -4 }, { 7166, 10, -4 }, { 19399, 10, -4 }, { 7843, 10, -4 }, { 31766, 10, -4 }, { 18457, 10, -4 }, { 43399, 10, -4 }, { 30089, 10, -4 }, { 4256, 10, -3 }, { -19806, 10, -4 }, { -28578, 10, -4 }, { -23696, 10, -4 }, { -32451, 10, -4 }, { -40199, 10, -4 }, { -49128, 10, -4 }, { -12064, 10, -4 }, { -10125, 10, -4 }, { -44653, 10, -4 }, { -35973, 10, -4 }, { -56818, 10, -4 }, { -59223, 10, -4 }, { -65529, 10, -4 }, { 2959, 10, -4 }, { 16912, 10, -4 }, { 32565, 10, -4 }, { 8802, 10, -4 }, { 53109, 10, -4 }, { 29438, 10, -4 }, { 51616, 10, -4 } }, y { { 2783, 10, -3 }, { 1377, 10, -4 }, { 15916, 10, -4 }, { -3194, 10, -4 }, { 21012, 10, -4 }, { -17747, 10, -4 }, { 13613, 10, -4 }, { -22259, 10, -4 }, { 3211, 10, -4 }, { -3432, 10, -4 }, { 18416, 10, -4 }, { 1289, 10, -4 }, { -14351, 10, -4 }, { -5023, 10, -4 }, { -20662, 10, -4 }, { -15997, 10, -4 }, { -5257, 10, -4 }, { 228, 10, -4 }, { 17104, 10, -4 }, { 22393, 10, -4 }, { -2087, 10, -4 }, { 3262, 10, -4 }, { 20186, 10, -4 }, { 31728, 10, -4 }, { -18923, 10, -4 }, { -2425, 10, -3 }, { -21499, 10, -4 }, { -3269, 10, -3 }, { -16159, 10, -4 }, { -828, 10, -4 }, { 13215, 10, -4 }, { 983, 10, -3 }, { -18086, 10, -4 }, { -1391, 10, -4 }, { -29206, 10, -4 }, { -20911, 10, -4 } }, z { { 15741, 10, -4 }, { -4834, 10, -4 }, { -1562, 10, -4 }, { 167, 10, -3 }, { -7876, 10, -4 }, { -1823, 10, -4 }, { -3343, 10, -4 }, { 439, 10, -3 }, { -9354, 10, -4 }, { -4722, 10, -4 }, { 907, 10, -3 }, { -892, 10, -3 }, { 3805, 10, -4 }, { -4511, 10, -4 }, { 8215, 10, -4 }, { 4055, 10, -4 }, { -1451, 10, -4 }, { -15718, 10, -4 }, { 9332, 10, -4 }, { -4954, 10, -4 }, { 12556, 10, -4 }, { -1699, 10, -4 }, { -18791, 10, -4 }, { -5818, 10, -4 }, { -12706, 10, -4 }, { 1709, 10, -4 }, { 15304, 10, -4 }, { 1777, 10, -4 }, { 793, 10, -4 }, { -18532, 10, -4 }, { 12427, 10, -4 }, { -15597, 10, -4 }, { 7119, 10, -4 }, { -7749, 10, -4 }, { 14887, 10, -4 }, { 7489, 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 "001A2BBF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 278572, 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 { 25384, 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 { "10447042 23 18260821618282814855", "11796584 16 18189047608176821903", "11806522 49 18259705596889890934", "12553582 1 18272080617440821063", "12633257 1 18059872644830024465", "12824470 246 18336265652410208193", "13103583 49 18130241406129502907", "13533116 47 18126569153520858323", "13631057 29 18335985290062129142", "13955234 65 17977392955966132785", "14123255 352 10087641498817686951", "14251731 5 18409448094320008687", "14251732 17 9079117765217029184", "14251764 30 17846510209588383934", "14252887 29 17561369456799411222", "14576447 43 18114185228833168174", "14787075 74 18339924926276855228", "15163728 17 9799123144607411154", "15352361 1 18334296496163339375", "15375462 189 18342172275902762542", "18186145 218 13624112871291162988", "20261772 1 18202561804320516839", "20281475 54 18407762521424995589", "20291156 8 18408602582821270751", "20626108 58 17749936783347494736", "21054139 6 18040722429324176750", "23402539 116 15792301371588647692", "238078 22 18341620261179020492", "2871803 45 18040432196328517527", "314194 84 18412262874089102655", "316301 35 18264204893266577131", "3421961 26 18266459983151304745", "351380 3 18411141368134238047", "4416823 128 18410011061542801165", "46194498 28 16588868039714078343", "5104073 3 18342734087748119960", "5493415 88 18412537691591957437", "5902787 121 18342173328191225588", "633830 44 11167936953058413796", "76465 3 18333447625361411123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3234, 10, -1 }, { 1005, 10, -2 }, { 286, 10, -2 }, { 105, 10, -2 }, { 902, 10, -2 }, { 47, 10, -2 }, { -19, 10, -2 }, { -975, 10, -2 }, { -13, 10, -2 }, { 131, 10, -2 }, { -92, 10, -2 }, { -39, 10, -2 }, { 45, 10, -2 }, { -1, 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 { 644897, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 191, 10, 0 } } } } }, 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 { 1, 49, 54, 27, 46, 17, 15, 58, 36, 35, 24, 37, 31, 57, 29, 38, 56, 11, 44, 4, 50, 43, 6, 25, 55, 30, 47, 62, 40, 2, 48, 12, 60, 32, 22, 13, 20, 3, 39, 51, 52, 19, 18, 28, 59, 7, 10, 14, 45, 33, 8, 21, 5, 26, 41, 9, 42, 34, 61, 23, 16, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.57", "10 0.03", "11 0.5", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "30 0.15", "31 0.06", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "5 0.14", "7 -0.12", "9 -0.18" } }, { 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 acceptor", "1 8 hydrophobe", "3 2 4 6 hydrophobe", "3 3 5 7 hydrophobe", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 1 } }