PC-Compounds ::= { { id { id cid 63257042 }, 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 }, element { f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 11, 15, 9, 8, 9, 22, 10, 30, 31, 7, 9, 20, 21, 11, 12, 10, 13, 14, 16, 17, 23, 15, 24, 18, 25, 18, 19, 26, 19, 27, 28, 29 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -26749, 10, -4 }, { 38456, 10, -4 }, { -4278, 10, -4 }, { 9193, 10, -4 }, { 31986, 10, -4 }, { -14738, 10, -4 }, { -27959, 10, -4 }, { 22314, 10, -4 }, { -2814, 10, -4 }, { 33461, 10, -4 }, { -33365, 10, -4 }, { -34918, 10, -4 }, { 24001, 10, -4 }, { 46296, 10, -4 }, { 36834, 10, -4 }, { -45729, 10, -4 }, { -47284, 10, -4 }, { 47983, 10, -4 }, { -5269, 10, -3 }, { -14354, 10, -4 }, { -13508, 10, -4 }, { 8504, 10, -4 }, { -30822, 10, -4 }, { 15951, 10, -4 }, { 55072, 10, -4 }, { -49934, 10, -4 }, { -52701, 10, -4 }, { 57973, 10, -4 }, { -62317, 10, -4 }, { 40243, 10, -4 }, { 22898, 10, -4 } }, y { { 2443, 10, -4 }, { 28083, 10, -4 }, { 9441, 10, -4 }, { -9715, 10, -4 }, { -26774, 10, -4 }, { -12205, 10, -4 }, { -5442, 10, -4 }, { -4421, 10, -4 }, { -2698, 10, -4 }, { -12769, 10, -4 }, { 1645, 10, -4 }, { -6213, 10, -4 }, { 9378, 10, -4 }, { -7318, 10, -4 }, { 14829, 10, -4 }, { 7961, 10, -4 }, { 104, 10, -4 }, { 6482, 10, -4 }, { 719, 10, -3 }, { -17552, 10, -4 }, { -19815, 10, -4 }, { -19807, 10, -4 }, { -11679, 10, -4 }, { 16546, 10, -4 }, { -13706, 10, -4 }, { 13479, 10, -4 }, { -491, 10, -4 }, { 10731, 10, -4 }, { 1211, 10, -3 }, { -32597, 10, -4 }, { -31138, 10, -4 } }, z { { 21121, 10, -4 }, { -272, 10, -3 }, { -1547, 10, -4 }, { 178, 10, -4 }, { 1769, 10, -4 }, { 161, 10, -4 }, { -1236, 10, -4 }, { -143, 10, -4 }, { -526, 10, -4 }, { 634, 10, -4 }, { 9492, 10, -4 }, { -133, 10, -2 }, { -1278, 10, -4 }, { 275, 10, -4 }, { -1636, 10, -4 }, { 8158, 10, -4 }, { -14635, 10, -4 }, { -86, 10, -3 }, { -3906, 10, -4 }, { 974, 10, -3 }, { -7654, 10, -4 }, { 1023, 10, -4 }, { -21753, 10, -4 }, { -1932, 10, -4 }, { 868, 10, -4 }, { 16512, 10, -4 }, { -2403, 10, -3 }, { -114, 10, -3 }, { -4945, 10, -4 }, { 234, 10, -3 }, { 2117, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C539D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 599543, 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 { 30449, 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 { "10014705 185 18260543467932128671", "10912923 1 18059853956931583387", "11089746 13 17988922288775965384", "11471102 20 18409728469990716038", "12107183 9 17623860019638491731", "12236239 1 17989485212416198903", "12616971 3 18273218577741982737", "12670546 56 17988922258436842264", "13167823 11 18201997741970299327", "13675066 3 17676212381110786699", "13760787 5 18413671301091281167", "14386348 63 17313391105828655338", "14528608 73 18272086140794857892", "14848178 96 18267865171670313760", "15375358 24 17822008717959632786", "17834072 33 18271803557774652535", "17844677 252 18335988597139383517", "17870717 6 15123797301305308869", "17959699 21 18410852144804215169", "18186145 218 17748826314926038387", "19489759 90 16272208570154052883", "200 152 18060132137689243191", "20300324 65 16988562411995205313", "20511986 3 18059275609245982365", "20612939 158 18410577297209630980", "20645477 56 17821726143814198863", "20645477 70 18335416829470826118", "21033648 29 17676475155794921709", "21033650 10 16485877773013214128", "21065201 7 15936413325142614539", "23402539 116 16845286121305829005", "23402655 69 18341611559875712574", "23532345 1 18335421283477947370", "23559900 14 18409445882575713042", "268830 7 18409729530489156521", "2838139 119 18120366563642351237", "29717793 49 17560804312170501132", "300161 21 18059849558536743722", "3268164 11 15985101878028027121", "34797466 226 15267059302200849177", "3545911 37 18334297586562416407", "474 4 18410575106386062738", "5104073 3 18261671575272898474", "542803 24 18060420209566954415", "543358 83 18413389822025448486", "573450 72 17418089880497138835", "633830 44 18409166584814962511", "8272917 22 18341614776611545230", "90127 26 17894912901891890253", "9971528 1 18273213059104866966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36063, 10, -2 }, { 1241, 10, -2 }, { 18, 10, -1 }, { 108, 10, -2 }, { 216, 10, -2 }, { 14, 10, -2 }, { -18, 10, -2 }, { 244, 10, -2 }, { 122, 10, -2 }, { -279, 10, -2 }, { 6, 10, -2 }, { 166, 10, -2 }, { 5, 10, -2 }, { -73, 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 { 775756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 198, 10, 0 } } } } }, 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, 85, 33, 89, 44, 81, 70, 64, 59, 35, 18, 107, 100, 71, 78, 74, 21, 54, 98, 15, 10, 32, 24, 58, 69, 115, 106, 67, 42, 77, 66, 43, 12, 19, 114, 88, 84, 34, 2, 86, 51, 72, 68, 41, 92, 63, 20, 104, 39, 101, 26, 8, 29, 79, 25, 112, 3, 109, 53, 16, 80, 75, 30, 113, 23, 73, 11, 87, 46, 22, 61, 90, 82, 111, 65, 94, 97, 95, 28, 47, 62, 40, 31, 48, 108, 83, 105, 57, 91, 13, 36, 103, 56, 6, 4, 102, 14, 55, 9, 110, 27, 96, 93, 76, 37, 17, 49, 7, 38, 45, 52, 50, 5, 99, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 0.1", "11 0.19", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.19", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.4", "31 0.4", "4 -0.55", "5 -0.9", "6 0.2", "7 -0.14", "8 0.12", "9 0.57" } }, { 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 { 4, 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 { "6", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 7 11 12 16 17 19 rings", "6 8 10 13 14 15 18 rings" } } }, count { heavy-atom 19, 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 3 } } }