PC-Compounds ::= { { id { id cid 40573823 }, 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, 37, 38, 39 }, element { o, n, n, n, c, c, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 5, 7, 23, 24, 8, 10, 27, 6, 11, 6, 8, 22, 9, 12, 25, 26, 13, 14, 11, 15, 16, 28, 29, 30, 19, 31, 20, 32, 17, 33, 18, 34, 18, 35, 36, 21, 37, 21, 38, 39 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 8, below 22, parity clockwise, type tetrahedral } }, 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, 37, 38, 39 }, conformers { { x { { 4076, 10, -4 }, { 3947, 10, -4 }, { 1845, 10, -3 }, { 76, 10, -3 }, { -2264, 10, -4 }, { -6993, 10, -4 }, { 4053, 10, -4 }, { 6823, 10, -4 }, { -21691, 10, -4 }, { 22962, 10, -4 }, { 14765, 10, -4 }, { 10801, 10, -4 }, { -29664, 10, -4 }, { -27469, 10, -4 }, { 36868, 10, -4 }, { 20927, 10, -4 }, { 42734, 10, -4 }, { 34747, 10, -4 }, { -43417, 10, -4 }, { -41221, 10, -4 }, { -49194, 10, -4 }, { -11153, 10, -4 }, { 13532, 10, -4 }, { -1227, 10, -4 }, { -633, 10, -3 }, { 952, 10, -3 }, { 25026, 10, -4 }, { 2115, 10, -3 }, { 5503, 10, -4 }, { 10949, 10, -4 }, { -25303, 10, -4 }, { -21374, 10, -4 }, { 4334, 10, -3 }, { 14801, 10, -4 }, { 53494, 10, -4 }, { 39192, 10, -4 }, { -49624, 10, -4 }, { -45722, 10, -4 }, { -59902, 10, -4 } }, y { { 19389, 10, -4 }, { 18406, 10, -4 }, { 4735, 10, -4 }, { -12278, 10, -4 }, { 11488, 10, -4 }, { -23, 10, -2 }, { 33211, 10, -4 }, { 11992, 10, -4 }, { -4722, 10, -4 }, { -4639, 10, -4 }, { -11762, 10, -4 }, { 39059, 10, -4 }, { 2642, 10, -4 }, { -14367, 10, -4 }, { -6858, 10, -4 }, { -20521, 10, -4 }, { -15567, 10, -4 }, { -22341, 10, -4 }, { 362, 10, -4 }, { -16648, 10, -4 }, { -9283, 10, -4 }, { 17411, 10, -4 }, { 14979, 10, -4 }, { 15847, 10, -4 }, { 36596, 10, -4 }, { 35931, 10, -4 }, { 6975, 10, -4 }, { 35581, 10, -4 }, { 3627, 10, -3 }, { 49985, 10, -4 }, { 10156, 10, -4 }, { -20151, 10, -4 }, { -156, 10, -3 }, { -26262, 10, -4 }, { -17015, 10, -4 }, { -29185, 10, -4 }, { 6088, 10, -4 }, { -24153, 10, -4 }, { -11059, 10, -4 } }, z { { 25266, 10, -4 }, { -7912, 10, -4 }, { 15578, 10, -4 }, { -2677, 10, -4 }, { 3777, 10, -4 }, { 52, 10, -4 }, { -6822, 10, -4 }, { 15762, 10, -4 }, { -481, 10, -4 }, { 6089, 10, -4 }, { -2797, 10, -4 }, { -19036, 10, -4 }, { -9242, 10, -4 }, { 7773, 10, -4 }, { 5995, 10, -4 }, { -11949, 10, -4 }, { -3159, 10, -4 }, { -12241, 10, -4 }, { -975, 10, -3 }, { 7267, 10, -4 }, { -1494, 10, -4 }, { 6331, 10, -4 }, { -9399, 10, -4 }, { -16439, 10, -4 }, { -6091, 10, -4 }, { 2255, 10, -4 }, { 23011, 10, -4 }, { -19888, 10, -4 }, { -28204, 10, -4 }, { -18409, 10, -4 }, { -1577, 10, -3 }, { 14667, 10, -4 }, { 12963, 10, -4 }, { -18887, 10, -4 }, { -3185, 10, -4 }, { -19401, 10, -4 }, { -16578, 10, -4 }, { 13699, 10, -4 }, { -1888, 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 "026B1B7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 745368, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40607, 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 { "11578080 2 15360185725049112613", "11833330 49 18115305549503776772", "12236239 1 15985098622501007575", "12422481 6 18049408682694573472", "12592029 89 17900271006769609608", "12617007 42 18333725836379449629", "12707595 3 18186805794273064331", "12788726 201 17751639845096493256", "13134695 92 17917706920418041089", "133893 2 18046657695362959720", "13544653 18 18059858324544149222", "13681431 1 18336555996278308532", "14004458 79 18044095644560543940", "14386348 63 18411980247950341271", "15238133 3 17773624683874554217", "15501101 241 18059847381099081602", "15502722 9 18117567446627137421", "15664445 248 18260548909703171776", "16945 1 17846487171230463090", "17357779 13 18199455602319600317", "1813 80 18410584958850973222", "18785283 64 18044102486364221013", "20600515 1 18341066137161891966", "20671657 53 18334863796311528455", "21033648 29 18059558175624447659", "21285901 2 18198052578206321871", "21304303 282 16960655496685500396", "23175994 123 18335989692440524511", "23352939 185 18411429405826063228", "23419403 2 18057299769761066784", "23557571 272 18263354803221437924", "23559900 14 18335696200419671495", "298252 57 17251185402311668969", "38695281 34 17977948217732921940", "46194498 28 18189052152600270551", "6442390 28 17257093666714235268", "6443956 14 18131350799907197659", "7364860 26 18191025814257932485", "7495541 125 17968104165627846963", "81228 2 18122920723765910953", "9709674 26 18117558642477320235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41136, 10, -2 }, { 77, 10, -1 }, { 337, 10, -2 }, { 162, 10, -2 }, { 552, 10, -2 }, { 424, 10, -2 }, { -55, 10, -2 }, { -638, 10, -2 }, { 125, 10, -2 }, { -205, 10, -2 }, { 167, 10, -2 }, { -63, 10, -2 }, { 94, 10, -2 }, { 88, 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 { 886238, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2241, 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, 7, 6, 2, 4, 3, 8, 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 { "32", "1 -0.57", "10 0.12", "11 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.91", "20 -0.15", "21 -0.15", "23 0.45", "24 0.45", "27 0.37", "3 -0.55", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "5 0.62", "6 0.3", "7 0.5", "8 0.57", "9 0.09" } }, { 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 { 34, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 10 11 15 16 17 18 rings", "6 9 13 14 19 20 21 rings", "7 3 4 5 6 8 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }