PC-Compounds ::= { { id { id cid 50885561 }, 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 { br, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 24, 24, 25, 26 }, aid2 { 17, 8, 10, 14, 23, 12, 24, 9, 10, 22, 11, 13, 15, 9, 18, 19, 16, 12, 27, 14, 16, 28, 17, 17, 29, 22, 20, 30, 21, 31, 21, 32, 33, 25, 34, 35, 36, 37, 38, 26, 39 }, order { single, single, single, single, single, single, single, single, double, triple, double, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, triple, single } }, stereo { planar { left 13, ltop 7, lbottom 28, right 16, rtop 10, rbottom 22, parity same, 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 }, conformers { { x { { -38563, 10, -4 }, { 38979, 10, -4 }, { -3895, 10, -3 }, { -19007, 10, -4 }, { 1567, 10, -3 }, { 42591, 10, -4 }, { -3025, 10, -4 }, { 33884, 10, -4 }, { 21107, 10, -4 }, { 24159, 10, -4 }, { -5072, 10, -4 }, { -17158, 10, -4 }, { 9726, 10, -4 }, { -27196, 10, -4 }, { -13062, 10, -4 }, { 22042, 10, -4 }, { -25148, 10, -4 }, { 40705, 10, -4 }, { 14959, 10, -4 }, { 34396, 10, -4 }, { 21691, 10, -4 }, { 3333, 10, -3 }, { -39761, 10, -4 }, { -8231, 10, -4 }, { -53429, 10, -4 }, { -64635, 10, -4 }, { 2987, 10, -4 }, { 8928, 10, -4 }, { -11426, 10, -4 }, { 50626, 10, -4 }, { 5032, 10, -4 }, { 395, 10, -2 }, { 1694, 10, -3 }, { -36715, 10, -4 }, { -32885, 10, -4 }, { -6174, 10, -4 }, { 696, 10, -4 }, { -11413, 10, -4 }, { -74577, 10, -4 } }, y { { 17365, 10, -4 }, { 979, 10, -4 }, { -465, 10, -4 }, { -3666, 10, -4 }, { -1845, 10, -4 }, { 37145, 10, -4 }, { 19984, 10, -4 }, { -15045, 10, -4 }, { -14552, 10, -4 }, { 7024, 10, -4 }, { 1147, 10, -3 }, { 4632, 10, -4 }, { 27167, 10, -4 }, { 6308, 10, -4 }, { 21661, 10, -4 }, { 20991, 10, -4 }, { 14823, 10, -4 }, { -27176, 10, -4 }, { -26644, 10, -4 }, { -38995, 10, -4 }, { -38756, 10, -4 }, { 30197, 10, -4 }, { -13365, 10, -4 }, { -4798, 10, -4 }, { -16091, 10, -4 }, { -18347, 10, -4 }, { 1063, 10, -3 }, { 3802, 10, -3 }, { 28305, 10, -4 }, { -27439, 10, -4 }, { -26568, 10, -4 }, { -48494, 10, -4 }, { -48051, 10, -4 }, { -20789, 10, -4 }, { -1421, 10, -3 }, { 4734, 10, -4 }, { -9095, 10, -4 }, { -11818, 10, -4 }, { -20345, 10, -4 } }, z { { 20574, 10, -4 }, { -3787, 10, -4 }, { -4904, 10, -4 }, { -23621, 10, -4 }, { 6888, 10, -4 }, { 3662, 10, -4 }, { -8, 10, -2 }, { 37, 10, -4 }, { 569, 10, -3 }, { 2243, 10, -4 }, { -11658, 10, -4 }, { -12975, 10, -4 }, { 587, 10, -4 }, { -3436, 10, -4 }, { 8739, 10, -4 }, { 1837, 10, -4 }, { 742, 10, -3 }, { -1831, 10, -4 }, { 9603, 10, -4 }, { 2127, 10, -4 }, { 7773, 10, -4 }, { 2835, 10, -4 }, { 1105, 10, -4 }, { -32898, 10, -4 }, { 5564, 10, -4 }, { 9228, 10, -4 }, { -18877, 10, -4 }, { 691, 10, -4 }, { 17201, 10, -4 }, { -6232, 10, -4 }, { 14016, 10, -4 }, { 769, 10, -4 }, { 10789, 10, -4 }, { -6357, 10, -4 }, { 9615, 10, -4 }, { -37887, 10, -4 }, { -28221, 10, -4 }, { -40677, 10, -4 }, { 12481, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030873B900000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 842807, 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 { 45749, 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 { "114674 6 18187644738498100475", "11578080 2 17895468120598711805", "12107183 9 18053677880234146913", "12156800 1 17177459815190995942", "12553582 1 17978503140392031762", "12633257 1 18054517898253116675", "12969540 37 18334011662179214554", "13103583 49 18055649321492975715", "13533116 47 18341615958180686683", "13583140 156 18411410722686736037", "14863182 85 18189902100589657380", "17492 89 18411419484219267187", "19319366 153 18127125505470972604", "19930381 70 18408603651920117435", "20291156 8 18051125887791092618", "20775530 9 18261106331986931587", "21133410 38 17980775041075760235", "21421861 104 18199489760927780411", "23559900 14 18265039259161404873", "23598288 3 17909543957315383500", "25222932 49 17839749502153513767", "2818148 4 18194412099612660730", "3117164 225 18196946470121118001", "463206 1 18046916969769632402", "57724786 102 13038891249277344714", "7097593 13 18269559329767075840", "7970288 3 18048597014842028986", "86090 222 17749682890804338243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52316, 10, -2 }, { 103, 10, -1 }, { 476, 10, -2 }, { 174, 10, -2 }, { 1065, 10, -2 }, { 108, 10, -2 }, { -154, 10, -2 }, { 591, 10, -2 }, { 32, 10, -1 }, { -578, 10, -2 }, { 17, 10, -1 }, { 16, 10, -1 }, { 7, 10, -2 }, { -53, 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 { 110638, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2975, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 80, 95, 67, 93, 26, 99, 78, 50, 39, 98, 75, 38, 94, 56, 36, 76, 15, 92, 17, 20, 32, 82, 53, 77, 46, 85, 71, 14, 87, 89, 90, 16, 84, 55, 5, 13, 62, 91, 60, 83, 23, 35, 51, 21, 2, 57, 79, 25, 27, 18, 11, 59, 42, 22, 73, 28, 49, 86, 12, 88, 10, 65, 6, 54, 8, 96, 63, 69, 72, 19, 9, 66, 97, 68, 34, 24, 1, 61, 81, 4, 31, 40, 43, 37, 58, 33, 3, 29, 47, 48, 45, 30, 44, 70, 41, 64, 74, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.11", "10 0.33", "11 -0.15", "12 0.08", "13 -0.18", "14 0.08", "15 -0.15", "16 0.11", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.49", "23 0.48", "24 0.28", "25 -0.2", "26 -0.18", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "39 0.18", "4 -0.36", "5 -0.57", "6 -0.56", "7 0.03", "8 0.04", "9 0.23" } }, { 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 { 5, 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 { "9", "1 1 hydrophobe", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 5 8 9 10 rings", "6 7 11 12 14 15 17 rings", "6 8 9 18 19 20 21 rings" } } }, count { heavy-atom 26, 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 } } }