PC-Compound ::= { id { id cid 6506224 }, 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, 48, 49, 50, 51 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22 }, aid2 { 12, 40, 23, 51, 23, 5, 7, 10, 11, 6, 24, 25, 8, 26, 27, 9, 13, 9, 28, 29, 12, 30, 31, 32, 33, 34, 35, 36, 37, 14, 38, 15, 39, 16, 17, 41, 42, 43, 18, 44, 19, 45, 20, 46, 21, 22, 47, 48, 49, 23, 50 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 38, right 14, rtop 39, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 16, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 45, right 19, rtop 46, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 19, lbottom 21, right 22, rtop 50, rbottom 23, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 35907, 10, -4 }, { -81317, 10, -4 }, { -81692, 10, -4 }, { 47111, 10, -4 }, { 61172, 10, -4 }, { 60867, 10, -4 }, { 36275, 10, -4 }, { 51758, 10, -4 }, { 38596, 10, -4 }, { 43583, 10, -4 }, { 48364, 10, -4 }, { 28799, 10, -4 }, { 23351, 10, -4 }, { 11672, 10, -4 }, { -1679, 10, -4 }, { -2534, 10, -4 }, { -13174, 10, -4 }, { -26835, 10, -4 }, { -37478, 10, -4 }, { -51621, 10, -4 }, { -54697, 10, -4 }, { -60877, 10, -4 }, { -75552, 10, -4 }, { 65183, 10, -4 }, { 68228, 10, -4 }, { 70983, 10, -4 }, { 57432, 10, -4 }, { 57161, 10, -4 }, { 49919, 10, -4 }, { 34288, 10, -4 }, { 51462, 10, -4 }, { 42229, 10, -4 }, { 39703, 10, -4 }, { 49484, 10, -4 }, { 57131, 10, -4 }, { 23087, 10, -4 }, { 22038, 10, -4 }, { 23467, 10, -4 }, { 11556, 10, -4 }, { 29369, 10, -4 }, { 2757, 10, -4 }, { -12508, 10, -4 }, { 2194, 10, -4 }, { -12302, 10, -4 }, { -28535, 10, -4 }, { -3562, 10, -3 }, { -51333, 10, -4 }, { -65309, 10, -4 }, { -49714, 10, -4 }, { -57725, 10, -4 }, { -91104, 10, -4 } }, y { { -33256, 10, -4 }, { -17003, 10, -4 }, { 5697, 10, -4 }, { 11852, 10, -4 }, { 5289, 10, -4 }, { -8212, 10, -4 }, { 1651, 10, -4 }, { -17756, 10, -4 }, { -11717, 10, -4 }, { 17702, 10, -4 }, { 2353, 10, -3 }, { -2232, 10, -3 }, { 7301, 10, -4 }, { 1792, 10, -4 }, { 6884, 10, -4 }, { 1957, 10, -3 }, { 983, 10, -4 }, { 5183, 10, -4 }, { -1666, 10, -4 }, { 172, 10, -3 }, { 14016, 10, -4 }, { -6473, 10, -4 }, { -4769, 10, -4 }, { 3906, 10, -4 }, { 11891, 10, -4 }, { -12405, 10, -4 }, { -7142, 10, -4 }, { -21366, 10, -4 }, { -26421, 10, -4 }, { 23505, 10, -4 }, { 24433, 10, -4 }, { 985, 10, -3 }, { 30229, 10, -4 }, { 19834, 10, -4 }, { 2972, 10, -3 }, { -26016, 10, -4 }, { -18784, 10, -4 }, { 16158, 10, -4 }, { -6888, 10, -4 }, { -39993, 10, -4 }, { 2769, 10, -3 }, { 23415, 10, -4 }, { 18036, 10, -4 }, { -8159, 10, -4 }, { 14184, 10, -4 }, { -10706, 10, -4 }, { 23031, 10, -4 }, { 15294, 10, -4 }, { 13537, 10, -4 }, { -15367, 10, -4 }, { -16485, 10, -4 } }, z { { 11072, 10, -4 }, { -5226, 10, -4 }, { -336, 10, -3 }, { -3188, 10, -4 }, { -3902, 10, -4 }, { -10836, 10, -4 }, { 1029, 10, -4 }, { -3263, 10, -4 }, { 1202, 10, -4 }, { -17058, 10, -4 }, { 6902, 10, -4 }, { 5676, 10, -4 }, { 4549, 10, -4 }, { 86, 10, -3 }, { 4008, 10, -4 }, { 12184, 10, -4 }, { 68, 10, -4 }, { 2634, 10, -4 }, { -1909, 10, -4 }, { 71, 10, -4 }, { 8227, 10, -4 }, { -5316, 10, -4 }, { -4423, 10, -4 }, { 6237, 10, -4 }, { -9105, 10, -4 }, { -1133, 10, -3 }, { -2119, 10, -3 }, { 5586, 10, -4 }, { -974, 10, -3 }, { -16715, 10, -4 }, { -20632, 10, -4 }, { -24575, 10, -4 }, { 6613, 10, -4 }, { 17162, 10, -4 }, { 4639, 10, -4 }, { -2897, 10, -4 }, { 13498, 10, -4 }, { 1079, 10, -3 }, { -5685, 10, -4 }, { 13606, 10, -4 }, { 7049, 10, -4 }, { 14254, 10, -4 }, { 21959, 10, -4 }, { -5817, 10, -4 }, { 8369, 10, -4 }, { -7715, 10, -4 }, { 2991, 10, -4 }, { 10423, 10, -4 }, { 17977, 10, -4 }, { -10755, 10, -4 }, { -4773, 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 "006346F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601268, 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 { 45727, 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 8574711317565896877", "10299344 5 18343586235630563311", "10595046 47 18410576158563645865", "10693767 8 18124605189599696726", "11135609 127 18189896590120736940", "11408170 132 18262230029002722349", "11524674 6 15626222442826977813", "12107183 9 17618789050473152920", "12166972 35 17918274285978164601", "12236239 1 18201442454085403592", "125118 31 8214152867299890943", "12516196 113 17989486324944799041", "12730499 353 18187090550889437794", "13533116 47 18409448051043307890", "13668630 136 17988928846753170231", "13685833 64 17847062199027474993", "13836976 161 18335709338877585086", "14178184 131 17702099386915535207", "14251764 18 18131635582583823497", "14251764 46 18333732428974777360", "14933364 13 18410011035936872013", "15183329 4 18408041788988671099", "15348495 7 12319441226037121671", "16993438 75 17897173639422828011", "17134984 74 18260828219552726771", "17492 89 18054228730990342430", "17844677 252 18334580096795466405", "20157964 124 18186803595275909844", "20645477 70 18340771442935103766", "21150785 3 18040434408679481295", "21267235 1 18060704978572545540", "21315763 28 18272090487191114745", "21360442 67 18040155141000372723", "21360443 126 17749112239526278410", "220451 1 18343302578926608235", "22956985 138 16627455163803841374", "23081809 10 18343023268539685513", "23522609 53 18056226681199896993", "23559900 14 18260834830018721296", "239999 70 18272092686958104054", "255183 451 18123757444406650230", "3004659 81 18410292484779593642", "335352 9 18335146384982728334", "34797466 226 17313105259055201069", "351380 3 17989485212611299799", "4073 2 18262520424082758867", "4098825 35 18188206499441685309", "4325135 7 18335421274666532021", "465052 167 17704073992847342236", "59682541 52 18113617859105022531", "6327066 14 17753625830376708236", "68570916 9 9654993586483741953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 2257, 10, -2 }, { 234, 10, -2 }, { 103, 10, -2 }, { 4378, 10, -2 }, { 99, 10, -2 }, { -12, 10, -2 }, { 404, 10, -2 }, { -584, 10, -2 }, { -343, 10, -2 }, { 66, 10, -2 }, { -84, 10, -2 }, { -17, 10, -2 }, { -136, 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 { 918642, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2658, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 8, 10, 16, 15, 2, 22, 6, 21, 24, 5, 7, 17, 4, 9, 12, 13, 3, 25, 27, 28, 26, 11, 19, 23, 14, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.68", "12 0.42", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.14", "21 0.14", "22 -0.14", "23 0.71", "3 -0.57", "38 0.15", "39 0.15", "4 0.14", "40 0.4", "44 0.15", "45 0.15", "46 0.15", "50 0.15", "51 0.5", "7 -0.14", "8 0.14", "9 -0.28" } }, { 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 { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "3 4 10 11 hydrophobe", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }