PC-Compounds ::= { { id { id cid 70683996 }, 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 }, element { o, o, o, o, o, n, n, c, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27 }, aid2 { 11, 15, 24, 43, 24, 7, 7, 8, 9, 28, 19, 10, 12, 13, 14, 16, 24, 17, 18, 21, 29, 17, 30, 18, 31, 20, 32, 33, 19, 34, 35, 36, 21, 22, 23, 37, 25, 38, 26, 39, 27, 40, 27, 41, 42 }, order { single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -37724, 10, -4 }, { 55074, 10, -4 }, { 33294, 10, -4 }, { 58855, 10, -4 }, { 71197, 10, -4 }, { 17309, 10, -4 }, { 60383, 10, -4 }, { 28223, 10, -4 }, { 3378, 10, -4 }, { 40342, 10, -4 }, { -24247, 10, -4 }, { 26762, 10, -4 }, { -4995, 10, -4 }, { -2063, 10, -4 }, { -42609, 10, -4 }, { 50997, 10, -4 }, { -18807, 10, -4 }, { -15875, 10, -4 }, { 49536, 10, -4 }, { -5755, 10, -3 }, { 37419, 10, -4 }, { -65589, 10, -4 }, { -63399, 10, -4 }, { 42184, 10, -4 }, { -79479, 10, -4 }, { -77289, 10, -4 }, { -85328, 10, -4 }, { 20034, 10, -4 }, { 17533, 10, -4 }, { -877, 10, -4 }, { 4201, 10, -4 }, { -40025, 10, -4 }, { -38475, 10, -4 }, { 60378, 10, -4 }, { -2528, 10, -3 }, { -19392, 10, -4 }, { 35938, 10, -4 }, { -61153, 10, -4 }, { -57247, 10, -4 }, { -8574, 10, -3 }, { -81845, 10, -4 }, { -96142, 10, -4 }, { 56231, 10, -4 } }, y { { -5013, 10, -4 }, { -26647, 10, -4 }, { -30217, 10, -4 }, { 34838, 10, -4 }, { 1829, 10, -3 }, { -12569, 10, -4 }, { 22728, 10, -4 }, { -3828, 10, -4 }, { -10657, 10, -4 }, { -854, 10, -3 }, { -6864, 10, -4 }, { 9681, 10, -4 }, { -18455, 10, -4 }, { -962, 10, -4 }, { 507, 10, -3 }, { 259, 10, -4 }, { -16558, 10, -4 }, { 933, 10, -4 }, { 13768, 10, -4 }, { 5797, 10, -4 }, { 18479, 10, -4 }, { -2088, 10, -4 }, { 14361, 10, -4 }, { -22593, 10, -4 }, { -1408, 10, -4 }, { 1504, 10, -3 }, { 7155, 10, -4 }, { -22003, 10, -4 }, { 13605, 10, -4 }, { -26037, 10, -4 }, { 5086, 10, -4 }, { 2707, 10, -4 }, { 14904, 10, -4 }, { -3418, 10, -4 }, { -2266, 10, -3 }, { 8586, 10, -4 }, { 28925, 10, -4 }, { -8816, 10, -4 }, { 20538, 10, -4 }, { -755, 10, -3 }, { 21703, 10, -4 }, { 7681, 10, -4 }, { -36111, 10, -4 } }, z { { 3766, 10, -4 }, { -334, 10, -3 }, { -8781, 10, -4 }, { 723, 10, -4 }, { -6742, 10, -4 }, { 5547, 10, -4 }, { -2184, 10, -4 }, { 3547, 10, -4 }, { 5096, 10, -4 }, { -1508, 10, -4 }, { 4202, 10, -4 }, { 6698, 10, -4 }, { 13073, 10, -4 }, { -333, 10, -3 }, { -5071, 10, -4 }, { -341, 10, -3 }, { 12629, 10, -4 }, { -3777, 10, -4 }, { -256, 10, -4 }, { -3892, 10, -4 }, { 48, 10, -2 }, { -12125, 10, -4 }, { 5436, 10, -4 }, { -4902, 10, -4 }, { -1103, 10, -3 }, { 6531, 10, -4 }, { -17, 10, -2 }, { 8153, 10, -4 }, { 10881, 10, -4 }, { 19687, 10, -4 }, { -9831, 10, -4 }, { -15479, 10, -4 }, { -2464, 10, -4 }, { -7502, 10, -4 }, { 18869, 10, -4 }, { -10608, 10, -4 }, { 7417, 10, -4 }, { -19416, 10, -4 }, { 11925, 10, -4 }, { -17435, 10, -4 }, { 13798, 10, -4 }, { -844, 10, -4 }, { -5648, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04368D5C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1069365, 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 { 61036, 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 { "10 15 17022900164473440569", "10299344 5 17917707981907946463", "10411042 1 17979356357827873382", "10595046 47 18201999902876451291", "10835480 77 18408886273489169304", "11135609 127 18272080643743452496", "12236239 1 18201435853601286797", "12730499 353 18186803530783335595", "13533116 47 18272368642036500586", "14681490 219 18341610387334505081", "14849402 71 18411421748200555097", "14933364 13 18412263913882014661", "15183329 4 17132119035374480617", "15276724 80 18340204103462250965", "15419008 91 12535056457272744691", "1577012 14 18131068226031107049", "15840311 113 18335143068830035165", "20157964 124 18412544301704706166", "21033648 29 17748834045930630986", "21150785 3 17775284989012948597", "21521721 280 18335422353273152507", "221357 26 18340204098697343120", "22224240 67 17530681018375227187", "23081809 10 17775564217964376051", "23522609 53 17632035069533702929", "23536379 177 17917707964612110423", "23559900 14 18408044013813749058", "24771293 8 18114179774182719069", "249057 25 17703235001140550059", "255183 451 17699860523121124902", "2747138 104 17603598400647487689", "335352 9 18410579457995289070", "34797466 226 18341332210834174775", "394071 54 18113338630380922973", "397830 11 18041292066446206707", "4073 2 18334297599975417419", "4340502 62 14634867535485353673", "44555599 121 18059301955134922753", "46194498 28 18270962328121029534", "504579 68 17489593371813108294", "5718773 13 10807672068597909428", "5758199 1 18259985968798601697", "59682541 35 17603592937612422953", "59682541 52 17775299244294234780", "9658208 31 17530976786175606618", "9980921 177 18041540509141142088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51634, 10, -2 }, { 2391, 10, -2 }, { 272, 10, -2 }, { 1, 10, 0 }, { 3076, 10, -2 }, { 25, 10, -2 }, { -5, 10, -2 }, { 1281, 10, -2 }, { 528, 10, -2 }, { -662, 10, -2 }, { -3, 10, -2 }, { 8, 10, -1 }, { -28, 10, -2 }, { 14, 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 { 1124733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 71, 34, 119, 59, 56, 115, 52, 39, 96, 33, 49, 113, 111, 58, 48, 106, 25, 117, 70, 42, 75, 76, 82, 64, 67, 68, 116, 123, 88, 18, 83, 122, 16, 19, 65, 84, 32, 41, 95, 121, 101, 77, 54, 118, 27, 74, 57, 80, 105, 109, 79, 66, 13, 114, 17, 38, 125, 50, 11, 53, 28, 69, 47, 10, 108, 4, 40, 73, 85, 100, 92, 72, 98, 86, 44, 24, 8, 61, 31, 26, 55, 62, 15, 91, 104, 99, 93, 94, 29, 90, 23, 97, 46, 103, 60, 45, 12, 120, 6, 110, 37, 43, 5, 9, 112, 51, 89, 124, 102, 78, 20, 87, 126, 22, 30, 35, 21, 3, 107, 81, 2, 7, 14, 36, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 0.09", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.42", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.13", "2 -0.65", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.63", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "5 -0.52", "6 -0.6", "7 0.91", "8 0.1", "9 0.1" } }, { 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 { 7, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 3 24 anion", "6 20 22 23 25 26 27 rings", "6 8 10 12 16 19 21 rings", "6 9 11 13 14 17 18 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 4 } } }