PC-Compounds ::= { { id { id cid 4301634 }, 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 }, element { s, o, n, 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, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 21, 12, 6, 7, 10, 29, 11, 12, 42, 15, 20, 46, 8, 30, 31, 9, 32, 33, 9, 34, 35, 36, 37, 11, 38, 39, 40, 41, 13, 14, 16, 15, 43, 17, 18, 44, 18, 45, 20, 21, 22, 25, 24, 23, 47, 26, 27, 26, 48, 28, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 5, lbottom 19, right 25, rtop 28, rbottom 49, parity any, 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 }, conformers { { x { { 25808, 10, -4 }, { -23818, 10, -4 }, { -59173, 10, -4 }, { -32418, 10, -4 }, { 24694, 10, -4 }, { -63648, 10, -4 }, { -69642, 10, -4 }, { -72851, 10, -4 }, { -80322, 10, -4 }, { -55941, 10, -4 }, { -44597, 10, -4 }, { -22688, 10, -4 }, { -10857, 10, -4 }, { 1243, 10, -4 }, { 12907, 10, -4 }, { -11566, 10, -4 }, { 1206, 10, -3 }, { -19, 10, -3 }, { 41873, 10, -4 }, { 38011, 10, -4 }, { 37251, 10, -4 }, { 50483, 10, -4 }, { 54567, 10, -4 }, { 41465, 10, -4 }, { 47914, 10, -4 }, { 501, 10, -2 }, { 63721, 10, -4 }, { 45613, 10, -4 }, { -50546, 10, -4 }, { -54854, 10, -4 }, { -69067, 10, -4 }, { -73485, 10, -4 }, { -64642, 10, -4 }, { -67038, 10, -4 }, { -79532, 10, -4 }, { -88016, 10, -4 }, { -85249, 10, -4 }, { -65014, 10, -4 }, { -53105, 10, -4 }, { -47037, 10, -4 }, { -42615, 10, -4 }, { -30868, 10, -4 }, { 1789, 10, -4 }, { -20821, 10, -4 }, { -1034, 10, -4 }, { 22959, 10, -4 }, { 54042, 10, -4 }, { 37987, 10, -4 }, { 58333, 10, -4 }, { 53185, 10, -4 }, { 69455, 10, -4 }, { 57962, 10, -4 }, { 70971, 10, -4 }, { 52651, 10, -4 }, { 35616, 10, -4 }, { 47493, 10, -4 } }, y { { 7806, 10, -4 }, { -23893, 10, -4 }, { 2213, 10, -4 }, { -2359, 10, -4 }, { -17182, 10, -4 }, { 14682, 10, -4 }, { -9, 10, -2 }, { 21441, 10, -4 }, { 9738, 10, -4 }, { -9241, 10, -4 }, { -5387, 10, -4 }, { -11929, 10, -4 }, { -7262, 10, -4 }, { -14067, 10, -4 }, { -9799, 10, -4 }, { 3994, 10, -4 }, { 1658, 10, -4 }, { 8413, 10, -4 }, { 703, 10, -4 }, { -1351, 10, -3 }, { 10988, 10, -4 }, { 4097, 10, -4 }, { 17284, 10, -4 }, { 24212, 10, -4 }, { -22534, 10, -4 }, { 27329, 10, -4 }, { 20596, 10, -4 }, { -37091, 10, -4 }, { 4625, 10, -4 }, { 2068, 10, -3 }, { 11652, 10, -4 }, { -11043, 10, -4 }, { -83, 10, -4 }, { 26676, 10, -4 }, { 28665, 10, -4 }, { 6155, 10, -4 }, { 12322, 10, -4 }, { -11813, 10, -4 }, { -17662, 10, -4 }, { 3292, 10, -4 }, { -13723, 10, -4 }, { 7405, 10, -4 }, { -22833, 10, -4 }, { 9426, 10, -4 }, { 17155, 10, -4 }, { -26881, 10, -4 }, { -3631, 10, -4 }, { 32248, 10, -4 }, { -19401, 10, -4 }, { 37646, 10, -4 }, { 29701, 10, -4 }, { 22102, 10, -4 }, { 12555, 10, -4 }, { -40857, 10, -4 }, { -39642, 10, -4 }, { -42489, 10, -4 } }, z { { -22376, 10, -4 }, { 11019, 10, -4 }, { -265, 10, -4 }, { 10926, 10, -4 }, { -2215, 10, -4 }, { 7043, 10, -4 }, { -10805, 10, -4 }, { -2891, 10, -4 }, { -8964, 10, -4 }, { 8784, 10, -4 }, { 18094, 10, -4 }, { 781, 10, -3 }, { 759, 10, -4 }, { 213, 10, -3 }, { -4536, 10, -4 }, { -7339, 10, -4 }, { -1268, 10, -3 }, { -14063, 10, -4 }, { -679, 10, -4 }, { -2582, 10, -4 }, { -9069, 10, -4 }, { 9939, 10, -4 }, { 11986, 10, -4 }, { -7, 10, -1 }, { -3912, 10, -4 }, { 3481, 10, -4 }, { 2328, 10, -3 }, { -5877, 10, -4 }, { -5341, 10, -4 }, { 9539, 10, -4 }, { 16069, 10, -4 }, { -9373, 10, -4 }, { -20508, 10, -4 }, { -10573, 10, -4 }, { 1879, 10, -4 }, { -2017, 10, -4 }, { -18381, 10, -4 }, { 14354, 10, -4 }, { 2375, 10, -4 }, { 24296, 10, -4 }, { 24926, 10, -4 }, { 8661, 10, -4 }, { 8579, 10, -4 }, { -9002, 10, -4 }, { -2049, 10, -3 }, { 224, 10, -4 }, { 16741, 10, -4 }, { -13457, 10, -4 }, { -3834, 10, -4 }, { 4942, 10, -4 }, { 21232, 10, -4 }, { 32466, 10, -4 }, { 24937, 10, -4 }, { -13381, 10, -4 }, { -9482, 10, -4 }, { 3454, 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 "0041A34200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 901586, 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 { 55837, 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 { "10280341 67 17556009531680304072", "10319926 262 16443359684643205347", "10554248 39 17632303320005213919", "10835480 77 18410573998569181155", "11961588 58 15841555218872684236", "12047536 79 18263627508139005928", "12422481 6 17531248378790615143", "13533116 47 18339929220943406086", "13878862 14 18340759377944623636", "14251758 9 17313111830518596463", "14347424 109 17458619060424387444", "14739800 52 17632298995278881554", "14767858 380 14117520960787308409", "15064986 96 18338218381668225490", "15082195 135 14476959029973972312", "15131766 46 17702364338456302936", "15183329 4 16732703853073004647", "15301273 46 18186240641528655100", "15840311 113 18410856521829252717", "18335252 114 16845576444242737160", "1979834 28 18334583485967280734", "20157964 124 18343022185474671134", "20511986 3 18341608244019048135", "20715895 44 18334015003489353337", "21033648 29 18187364345815698402", "21150785 3 15123510341360033457", "21792938 79 17557956680472438781", "21859007 373 17603857863425774285", "23081809 10 13984669182975068731", "23559900 14 18041297512154001542", "249057 25 17274548611473389107", "2748736 6 18335138713532983257", "2838139 119 18337395925337478509", "3472631 163 16701739479631627264", "4093350 32 18342454811742124719", "57527293 21 17459458022545787966", "57816373 69 17842846516760364150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55926, 10, -2 }, { 2074, 10, -2 }, { 297, 10, -2 }, { 168, 10, -2 }, { 3565, 10, -2 }, { 101, 10, -2 }, { 15, 10, -2 }, { -1018, 10, -2 }, { 333, 10, -2 }, { -496, 10, -2 }, { 22, 10, -2 }, { -92, 10, -2 }, { -59, 10, -2 }, { 251, 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 { 1182115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3145, 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, 23, 9, 39, 36, 49, 17, 51, 45, 37, 6, 24, 43, 28, 26, 31, 55, 11, 46, 10, 4, 34, 52, 21, 25, 35, 16, 8, 30, 19, 3, 53, 27, 22, 48, 18, 13, 50, 32, 20, 42, 56, 14, 41, 40, 54, 33, 7, 12, 47, 29, 38, 15, 57, 2, 44, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.2", "10 0.5", "11 0.3", "12 0.54", "13 0.09", "14 -0.15", "15 0.1", "16 -0.15", "17 0.1", "18 -0.15", "19 0.03", "2 -0.57", "20 0.07", "21 0.1", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.29", "26 -0.15", "27 0.14", "28 0.14", "29 0.45", "3 -0.96", "4 -0.73", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "6 0.5", "7 0.5" } }, { 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 { 64, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 28 hydrophobe", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "5 3 6 7 8 9 rings", "6 13 14 15 16 17 18 rings", "6 19 21 22 23 24 26 rings", "7 1 5 15 17 19 20 21 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }