PC-Compounds ::= { { id { id cid 6216247 }, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, element { cl, cl, s, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29, 31, 31, 32, 32, 32, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 33, 34, 13, 17, 22, 29, 21, 32, 26, 56, 26, 30, 13, 18, 30, 31, 52, 12, 13, 14, 15, 38, 39, 16, 40, 26, 41, 42, 19, 20, 18, 24, 25, 21, 43, 23, 44, 22, 23, 45, 27, 46, 28, 47, 28, 48, 49, 30, 50, 51, 33, 34, 53, 54, 55, 35, 36, 37, 57, 37, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 13, right 14, rtop 16, rbottom 40, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -60393, 10, -4 }, { -764, 10, -2 }, { 58071, 10, -4 }, { -26538, 10, -4 }, { -10242, 10, -4 }, { 27729, 10, -4 }, { 15966, 10, -4 }, { -50242, 10, -4 }, { 58282, 10, -4 }, { -5638, 10, -3 }, { 36128, 10, -4 }, { 28552, 10, -4 }, { 50454, 10, -4 }, { 29092, 10, -4 }, { 32373, 10, -4 }, { 14548, 10, -4 }, { 73346, 10, -4 }, { 71444, 10, -4 }, { 8932, 10, -4 }, { 6365, 10, -4 }, { -4866, 10, -4 }, { -1305, 10, -3 }, { -7434, 10, -4 }, { 86093, 10, -4 }, { 82717, 10, -4 }, { 24446, 10, -4 }, { 97079, 10, -4 }, { 95436, 10, -4 }, { -34665, 10, -4 }, { -47963, 10, -4 }, { -69517, 10, -4 }, { -14063, 10, -4 }, { -72454, 10, -4 }, { -79534, 10, -4 }, { -85406, 10, -4 }, { -92485, 10, -4 }, { -95421, 10, -4 }, { 30326, 10, -4 }, { 17689, 10, -4 }, { 34245, 10, -4 }, { 30329, 10, -4 }, { 42982, 10, -4 }, { 1525, 10, -3 }, { 1061, 10, -3 }, { -13398, 10, -4 }, { 87452, 10, -4 }, { 81547, 10, -4 }, { 107034, 10, -4 }, { 104098, 10, -4 }, { -36418, 10, -4 }, { -30193, 10, -4 }, { -51572, 10, -4 }, { -18176, 10, -4 }, { -5372, 10, -4 }, { -21759, 10, -4 }, { 22514, 10, -4 }, { -87865, 10, -4 }, { -100407, 10, -4 }, { -105504, 10, -4 } }, y { { 2705, 10, -3 }, { -2265, 10, -3 }, { 12148, 10, -4 }, { -17757, 10, -4 }, { -1671, 10, -3 }, { 40422, 10, -4 }, { 36881, 10, -4 }, { -999, 10, -3 }, { -10512, 10, -4 }, { -2255, 10, -4 }, { -408, 10, -4 }, { 12747, 10, -4 }, { -873, 10, -4 }, { -11959, 10, -4 }, { 20462, 10, -4 }, { -13469, 10, -4 }, { 447, 10, -3 }, { -7591, 10, -4 }, { -14393, 10, -4 }, { -13981, 10, -4 }, { -15831, 10, -4 }, { -16342, 10, -4 }, { -15416, 10, -4 }, { 8805, 10, -4 }, { -15576, 10, -4 }, { 33253, 10, -4 }, { 716, 10, -4 }, { -1132, 10, -3 }, { -1192, 10, -3 }, { -7972, 10, -4 }, { 2613, 10, -4 }, { -4491, 10, -4 }, { 16005, 10, -4 }, { -5982, 10, -4 }, { 20803, 10, -4 }, { -1183, 10, -4 }, { 12209, 10, -4 }, { 18986, 10, -4 }, { 11328, 10, -4 }, { -21505, 10, -4 }, { 14328, 10, -4 }, { 23146, 10, -4 }, { -14001, 10, -4 }, { -13334, 10, -4 }, { -16056, 10, -4 }, { 18191, 10, -4 }, { -24997, 10, -4 }, { 3887, 10, -4 }, { -17481, 10, -4 }, { -19237, 10, -4 }, { -2753, 10, -4 }, { 202, 10, -3 }, { -6846, 10, -4 }, { 2037, 10, -4 }, { 618, 10, -4 }, { 48703, 10, -4 }, { 31211, 10, -4 }, { -7746, 10, -4 }, { 15946, 10, -4 } }, z { { 16114, 10, -4 }, { 115, 10, -4 }, { 12121, 10, -4 }, { -3651, 10, -4 }, { -26134, 10, -4 }, { -2397, 10, -3 }, { -4891, 10, -4 }, { -11426, 10, -4 }, { -195, 10, -4 }, { 9921, 10, -4 }, { 2499, 10, -4 }, { 1013, 10, -4 }, { 406, 10, -3 }, { 2066, 10, -4 }, { -11617, 10, -4 }, { 537, 10, -4 }, { 9882, 10, -4 }, { 307, 10, -3 }, { -12198, 10, -4 }, { 11821, 10, -4 }, { -13649, 10, -4 }, { -2365, 10, -4 }, { 1037, 10, -3 }, { 13867, 10, -4 }, { 156, 10, -4 }, { -12948, 10, -4 }, { 10859, 10, -4 }, { 4094, 10, -4 }, { 6513, 10, -4 }, { 464, 10, -4 }, { 794, 10, -3 }, { -32421, 10, -4 }, { 10505, 10, -4 }, { 3423, 10, -4 }, { 8554, 10, -4 }, { 147, 10, -3 }, { 4034, 10, -4 }, { 9875, 10, -4 }, { 991, 10, -4 }, { 305, 10, -3 }, { -20469, 10, -4 }, { -11581, 10, -4 }, { -21047, 10, -4 }, { 21811, 10, -4 }, { 19423, 10, -4 }, { 19153, 10, -4 }, { -5124, 10, -4 }, { 13854, 10, -4 }, { 184, 10, -3 }, { 14475, 10, -4 }, { 10572, 10, -4 }, { 17818, 10, -4 }, { -42275, 10, -4 }, { -33719, 10, -4 }, { -26547, 10, -4 }, { -24644, 10, -4 }, { 10505, 10, -4 }, { -2045, 10, -4 }, { 2514, 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 "005EDA3700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1259685, 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 { 61045, 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 { "10190108 129 18260544499199020488", "11050421 43 17896313624362655325", "11456790 92 18186525422807485145", "12522641 33 12319740267203336548", "12539747 363 17022623087332375244", "13673619 4 16950557801144747756", "13811026 1 17988927755778541073", "15347591 1 18044664345153349675", "15419008 145 18334574607980444137", "15444296 7 18272369771592398525", "15840311 113 18272932752470076472", "15890870 6 17775564218075223851", "19315958 150 17275106129094774190", "20105231 36 15719389509014813154", "21591340 7 18131627902670952559", "21792961 116 17531792586330085298", "22122407 14 18336841878656245961", "23576562 1 16486112046441643065", "3178227 256 17603303761120994938", "335507 130 18201721799803223735", "3552219 110 13767930104812323022", "4366758 6 15410896266843400140", "6057620 51 9511464437626014334", "6201320 215 17774723056756144369", "6691757 9 17240488022732593643", "99344 41 18343584040533665995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72972, 10, -2 }, { 3403, 10, -2 }, { 316, 10, -2 }, { 18, 10, -1 }, { 863, 10, -2 }, { 322, 10, -2 }, { 158, 10, -2 }, { 489, 10, -2 }, { -1575, 10, -2 }, { 106, 10, -2 }, { 126, 10, -2 }, { -17, 10, -2 }, { 54, 10, -2 }, { -236, 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 { 1547579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4092, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 20, 27, 23, 13, 32, 10, 29, 30, 19, 33, 11, 16, 31, 7, 35, 28, 21, 2, 9, 22, 24, 18, 6, 26, 8, 14, 34, 3, 1, 15, 5, 17, 25, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.18", "10 -0.55", "11 -0.09", "12 0.14", "13 0.33", "14 -0.18", "15 0.06", "16 0.03", "17 0.04", "18 0.23", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.66", "27 -0.15", "28 -0.15", "29 0.34", "3 -0.08", "30 0.57", "31 0.12", "32 0.28", "33 0.18", "34 0.18", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.36", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "52 0.37", "56 0.5", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "7 -0.57", "8 -0.57", "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 { 11, 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 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 6 7 26 anion", "5 3 9 13 17 18 rings", "6 16 19 20 21 22 23 rings", "6 17 18 24 25 27 28 rings", "6 31 33 34 35 36 37 rings" } } }, count { heavy-atom 37, 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 2 } } }