PC-Compounds ::= { { id { id cid 5392 }, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, element { s, s, s, p, p, o, o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 13, 4, 5, 6, 8, 9, 7, 10, 11, 14, 15, 24, 25, 26, 27, 16, 18, 17, 19, 20, 22, 21, 23, 20, 28, 21, 29, 22, 30, 23, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 31, 10, -4 }, { -32048, 10, -4 }, { 32024, 10, -4 }, { -4669, 10, -3 }, { 46677, 10, -4 }, { -4559, 10, -3 }, { 45647, 10, -4 }, { -49849, 10, -4 }, { -61404, 10, -4 }, { 61387, 10, -4 }, { 49836, 10, -4 }, { -13697, 10, -4 }, { 13714, 10, -4 }, { -35134, 10, -4 }, { 35138, 10, -4 }, { -21662, 10, -4 }, { 21678, 10, -4 }, { -1645, 10, -3 }, { 1646, 10, -3 }, { -3238, 10, -3 }, { 3239, 10, -3 }, { -27169, 10, -4 }, { 27172, 10, -4 }, { -55667, 10, -4 }, { -64051, 10, -4 }, { 64035, 10, -4 }, { 55602, 10, -4 }, { -19663, 10, -4 }, { 19686, 10, -4 }, { -10427, 10, -4 }, { 10438, 10, -4 }, { -38548, 10, -4 }, { 38559, 10, -4 }, { -2905, 10, -3 }, { 2905, 10, -3 }, { -55842, 10, -4 }, { -49778, 10, -4 }, { -65919, 10, -4 }, { -62423, 10, -4 }, { -57645, 10, -4 }, { -74495, 10, -4 }, { 62468, 10, -4 }, { 57587, 10, -4 }, { 74462, 10, -4 }, { 65828, 10, -4 }, { 4964, 10, -3 }, { 55836, 10, -4 } }, y { { 37004, 10, -4 }, { -27852, 10, -4 }, { -27837, 10, -4 }, { -15528, 10, -4 }, { -15531, 10, -4 }, { -636, 10, -4 }, { -686, 10, -4 }, { -12229, 10, -4 }, { -20166, 10, -4 }, { -2018, 10, -3 }, { -12249, 10, -4 }, { 25675, 10, -4 }, { 25696, 10, -4 }, { 7993, 10, -4 }, { 7999, 10, -4 }, { 25925, 10, -4 }, { 25943, 10, -4 }, { 16583, 10, -4 }, { 166, 10, -2 }, { 17084, 10, -4 }, { 17095, 10, -4 }, { 7743, 10, -4 }, { 7752, 10, -4 }, { -2217, 10, -3 }, { -20899, 10, -4 }, { -20912, 10, -4 }, { -22217, 10, -4 }, { 32934, 10, -4 }, { 32955, 10, -4 }, { 1626, 10, -3 }, { 16277, 10, -4 }, { 17317, 10, -4 }, { 17323, 10, -4 }, { 888, 10, -4 }, { 893, 10, -4 }, { -18486, 10, -4 }, { -31367, 10, -4 }, { -2417, 10, -3 }, { -11162, 10, -4 }, { -28413, 10, -4 }, { -23793, 10, -4 }, { -11161, 10, -4 }, { -28383, 10, -4 }, { -23867, 10, -4 }, { -24305, 10, -4 }, { -31368, 10, -4 }, { -18512, 10, -4 } }, z { { -2, 10, -4 }, { -2579, 10, -4 }, { 2597, 10, -4 }, { 1176, 10, -4 }, { -1173, 10, -4 }, { -5256, 10, -4 }, { 5263, 10, -4 }, { 16792, 10, -4 }, { -404, 10, -3 }, { 4044, 10, -4 }, { -16792, 10, -4 }, { -1584, 10, -4 }, { 1577, 10, -4 }, { -4051, 10, -4 }, { 4048, 10, -4 }, { -13032, 10, -4 }, { 13025, 10, -4 }, { 8632, 10, -4 }, { -8636, 10, -4 }, { -14266, 10, -4 }, { 1426, 10, -3 }, { 7398, 10, -4 }, { -7399, 10, -4 }, { 25054, 10, -4 }, { -17949, 10, -4 }, { 17953, 10, -4 }, { -25057, 10, -4 }, { -21099, 10, -4 }, { 21092, 10, -4 }, { 17677, 10, -4 }, { -17683, 10, -4 }, { -23208, 10, -4 }, { 23202, 10, -4 }, { 1558, 10, -3 }, { -1558, 10, -3 }, { 3534, 10, -3 }, { 24688, 10, -4 }, { 21839, 10, -4 }, { -22636, 10, -4 }, { -22624, 10, -4 }, { -19356, 10, -4 }, { 2263, 10, -3 }, { 22642, 10, -4 }, { 19358, 10, -4 }, { -21818, 10, -4 }, { -24729, 10, -4 }, { -35335, 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 "0000151000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 600907, 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 { 10149, 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 { "10169797 241 18411706504521126410", "10928967 22 18410582785539914850", "10981352 41 18131062770626180039", "11796584 16 18193832644479995372", "11809386 21 18114458946745514440", "12422481 6 17775294854431527959", "13383661 66 17773895111985188310", "1361 87 17895765118172493275", "14251751 18 18334572400561646850", "14866123 147 18339362955903460529", "14950920 106 17131833209337209121", "15320291 9 17764026161385602774", "15510800 12 18338498798927537256", "20775530 9 18410016528487594667", "21315759 227 18267016164199383644", "21401589 2 10879995766013824925", "21682296 61 18413108390283240879", "23559900 14 18335688421854876356", "25122255 55 18410291415301010509", "2838139 119 8141547677673816569", "316301 35 18410847776943567312", "3862424 121 16952840469057863795", "439807 62 18040721341969067523", "44062 13 18260263010868390157", "463206 1 18335704961514587307", "508706 21 17967526861909280235", "5104073 3 18060699493947535641", "5309563 4 18413386523084461285", "56633871 153 18267873955252824523", "5718773 13 18338784676245745794", "57724786 102 10231762175877915652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 53968, 10, -2 }, { 1656, 10, -2 }, { 471, 10, -2 }, { 192, 10, -2 }, { 3, 10, -2 }, { 92, 10, -2 }, { 0, 10, 0 }, { -1967, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -112, 10, -2 }, { 176, 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 { 1043711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 59, 41, 18, 38, 58, 43, 3, 63, 52, 15, 40, 61, 44, 60, 25, 11, 4, 53, 14, 62, 10, 50, 65, 77, 12, 74, 57, 26, 19, 13, 34, 69, 42, 36, 79, 20, 39, 51, 78, 46, 24, 22, 75, 27, 56, 23, 66, 67, 72, 33, 76, 68, 2, 49, 28, 64, 9, 21, 54, 16, 73, 29, 5, 48, 55, 70, 45, 47, 35, 37, 30, 32, 31, 17, 6, 8, 71, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.2", "10 -0.55", "11 -0.55", "12 0.1", "13 0.1", "14 0.08", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 1.49", "5 1.49", "6 -0.35", "7 -0.35", "8 -0.55", "9 -0.55" } }, { 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 { 1, 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 { "2", "6 12 14 16 18 20 22 rings", "6 13 15 17 19 21 23 rings" } } }, count { heavy-atom 27, 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 } } }