PC-Compounds ::= { { id { id cid 59595288 }, 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 }, element { o, o, n, c, c, 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 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 20, 39, 22, 40, 4, 5, 6, 7, 10, 8, 11, 13, 23, 24, 9, 12, 9, 25, 26, 14, 27, 16, 28, 15, 29, 30, 31, 32, 15, 33, 34, 17, 35, 18, 19, 20, 36, 21, 37, 22, 22, 38 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { planar { left 11, ltop 5, lbottom 28, right 16, rtop 35, rbottom 17, 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, 37, 38, 39, 40 }, conformers { { x { { -60297, 10, -4 }, { -6742, 10, -3 }, { 20162, 10, -4 }, { 33269, 10, -4 }, { 10998, 10, -4 }, { 15435, 10, -4 }, { 37666, 10, -4 }, { 14751, 10, -4 }, { 28174, 10, -4 }, { 42402, 10, -4 }, { -3041, 10, -4 }, { 51336, 10, -4 }, { 18492, 10, -4 }, { 55942, 10, -4 }, { 60399, 10, -4 }, { -13171, 10, -4 }, { -27389, 10, -4 }, { -37273, 10, -4 }, { -30965, 10, -4 }, { -50734, 10, -4 }, { -44426, 10, -4 }, { -5431, 10, -3 }, { 20002, 10, -4 }, { 4776, 10, -4 }, { 7516, 10, -4 }, { 31181, 10, -4 }, { 39744, 10, -4 }, { -4959, 10, -4 }, { 55031, 10, -4 }, { 13051, 10, -4 }, { 15278, 10, -4 }, { 29075, 10, -4 }, { 63046, 10, -4 }, { 70957, 10, -4 }, { -1097, 10, -3 }, { -34524, 10, -4 }, { -23615, 10, -4 }, { -47076, 10, -4 }, { -5598, 10, -3 }, { -6798, 10, -3 } }, y { { -17018, 10, -4 }, { 8424, 10, -4 }, { 5164, 10, -4 }, { 2224, 10, -4 }, { -3625, 10, -4 }, { 18613, 10, -4 }, { -10692, 10, -4 }, { -16429, 10, -4 }, { -19979, 10, -4 }, { 11797, 10, -4 }, { 199, 10, -4 }, { -13725, 10, -4 }, { 28923, 10, -4 }, { 8604, 10, -4 }, { -4114, 10, -4 }, { -6033, 10, -4 }, { -2275, 10, -4 }, { -11486, 10, -4 }, { 10489, 10, -4 }, { -7934, 10, -4 }, { 14042, 10, -4 }, { 4831, 10, -4 }, { 21294, 10, -4 }, { 18774, 10, -4 }, { -23721, 10, -4 }, { -30016, 10, -4 }, { 21839, 10, -4 }, { 855, 10, -3 }, { -23582, 10, -4 }, { 2654, 10, -3 }, { 38848, 10, -4 }, { 2953, 10, -3 }, { 16024, 10, -4 }, { -6558, 10, -4 }, { -14558, 10, -4 }, { -21456, 10, -4 }, { 18049, 10, -4 }, { 24035, 10, -4 }, { -25287, 10, -4 }, { 176, 10, -2 } }, z { { -7073, 10, -4 }, { 1574, 10, -4 }, { -605, 10, -4 }, { -1544, 10, -4 }, { 3662, 10, -4 }, { -439, 10, -3 }, { 2113, 10, -4 }, { 7373, 10, -4 }, { 6591, 10, -4 }, { -6069, 10, -4 }, { 4444, 10, -4 }, { 1123, 10, -4 }, { 6367, 10, -4 }, { -6987, 10, -4 }, { -3403, 10, -4 }, { -1998, 10, -4 }, { -107, 10, -3 }, { -4537, 10, -4 }, { 327, 10, -3 }, { -3662, 10, -4 }, { 4143, 10, -4 }, { 677, 10, -4 }, { -13987, 10, -4 }, { -6769, 10, -4 }, { 10908, 10, -4 }, { 9503, 10, -4 }, { -914, 10, -3 }, { 11121, 10, -4 }, { 3863, 10, -4 }, { 15567, 10, -4 }, { 3053, 10, -4 }, { 8994, 10, -4 }, { -10523, 10, -4 }, { -4139, 10, -4 }, { -8393, 10, -4 }, { -7915, 10, -4 }, { 5868, 10, -4 }, { 7495, 10, -4 }, { -9831, 10, -4 }, { 475, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038D5A1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 790792, 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 { 25407, 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 { "10366900 7 17821726148061628537", "10411042 1 17828479173183127730", "10595046 47 18410292510391141755", "10693767 8 18269841922343151814", "11315181 36 17846782914515636745", "11524674 6 15769774685155072679", "11578080 2 12181572385452473052", "12107183 9 17617940232049667059", "12166972 35 18059857293899880273", "12236239 1 18342458136030649574", "12516196 113 18343581837352158144", "12730499 353 17676212351099134042", "13167823 11 18413105070015246679", "13862211 1 18335417942336561954", "14170010 4 18334576858326678560", "14251764 18 18260545641591671240", "14341114 176 18335708234611774499", "14464042 87 18272094855436846192", "14528608 73 18408324397536229654", "15183329 4 18413110541349673789", "15196674 1 18409448072359719616", "15250474 111 18339345427651717647", "15788980 27 16917064468953900125", "1601671 61 18271806787732275798", "17834072 33 18411136935178887919", "17844677 252 18343305894367119321", "18681886 176 18130499816483162786", "200 152 18342457045383224187", "20028762 73 18339640019864660794", "20612939 158 18187651327294124972", "20645477 70 18336828598427670062", "21033648 29 17241030072894714389", "21267235 1 18411424994277211786", "21641784 216 17604727555743928876", "21709351 56 18412256251375606925", "221357 26 18408600357527252925", "23402539 116 18272367564015611621", "23522609 53 18195556785575295377", "23536379 177 18412827966824477026", "23557571 272 15769506339086341825", "23559900 14 18339635741770454105", "29717793 49 18202568354393069158", "3004659 81 18335986394190367246", "335352 9 18260554429527581182", "3411729 13 17559658720408806416", "34797466 226 16917072204765207952", "350125 39 18410292497812526269", "3545911 37 18334859415972355217", "4073 2 17894919563080517058", "4214541 1 18412261727611707721", "4340502 62 15719110258609076234", "474 4 17822857596776080005", "5104073 3 18408885148255263291", "542803 24 18410572877340208015", "59755656 520 17312823784284530907", "67856867 119 18270677679406222617", "7495541 125 17489302027043691321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43603, 10, -2 }, { 1587, 10, -2 }, { 214, 10, -2 }, { 79, 10, -2 }, { 1222, 10, -2 }, { 71, 10, -2 }, { -1, 10, -2 }, { -122, 10, -2 }, { 249, 10, -2 }, { -95, 10, -2 }, { -29, 10, -2 }, { -14, 10, -2 }, { 0, 10, 0 }, { -114, 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 { 956707, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2371, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 10, 12, 11, 3, 9, 5, 13, 8, 2, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.53", "10 -0.15", "11 -0.18", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 0.08", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.21", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 0.36", "40 0.45", "5 0.39", "6 0.49", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "5", "1 1 donor", "1 2 donor", "6 17 18 19 20 21 22 rings", "6 3 4 5 7 8 9 rings", "6 4 7 10 12 14 15 rings" } } }, count { heavy-atom 22, 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 16 } } }