PC-Compound ::= { id { id cid 5720368 }, 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 }, element { o, o, o, n, n, 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, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 6, 6, 5, 16, 34, 19, 35, 11, 17, 27, 9, 11, 14, 12, 15, 12, 13, 19, 13, 28, 20, 29, 21, 30, 17, 22, 18, 23, 25, 31, 21, 32, 33, 24, 36, 24, 37, 38, 26, 39, 27, 40, 41 }, order { double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 12, lbottom 13, right 19, rtop 5, rbottom 31, 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 }, conformers { { x { { 11012, 10, -4 }, { 47657, 10, -4 }, { 50262, 10, -4 }, { -21632, 10, -4 }, { -8615, 10, -4 }, { 4572, 10, -3 }, { -47998, 10, -4 }, { 42536, 10, -4 }, { 33472, 10, -4 }, { 1458, 10, -3 }, { 37466, 10, -4 }, { 189, 10, -2 }, { 24472, 10, -4 }, { 56159, 10, -4 }, { 37982, 10, -4 }, { -32186, 10, -4 }, { -45393, 10, -4 }, { -55649, 10, -4 }, { 1519, 10, -4 }, { 60617, 10, -4 }, { 51551, 10, -4 }, { -2922, 10, -3 }, { -52567, 10, -4 }, { -3937, 10, -3 }, { -68844, 10, -4 }, { -71559, 10, -4 }, { -6087, 10, -3 }, { 20912, 10, -4 }, { 63545, 10, -4 }, { 31086, 10, -4 }, { -1963, 10, -4 }, { 71201, 10, -4 }, { 55051, 10, -4 }, { -2404, 10, -3 }, { -6327, 10, -4 }, { -19011, 10, -4 }, { -60438, 10, -4 }, { -37033, 10, -4 }, { -77082, 10, -4 }, { -81702, 10, -4 }, { -62383, 10, -4 } }, y { { 17434, 10, -4 }, { -25165, 10, -4 }, { -30233, 10, -4 }, { -3514, 10, -4 }, { -12, 10, -4 }, { -23354, 10, -4 }, { -1124, 10, -3 }, { 1247, 10, -4 }, { 11436, 10, -4 }, { -5463, 10, -4 }, { -12275, 10, -4 }, { 8582, 10, -4 }, { -154, 10, -2 }, { 4496, 10, -4 }, { 2446, 10, -3 }, { 2083, 10, -4 }, { -1927, 10, -4 }, { 3984, 10, -4 }, { -837, 10, -3 }, { 17492, 10, -4 }, { 27447, 10, -4 }, { 11771, 10, -4 }, { 13676, 10, -4 }, { 17551, 10, -4 }, { -103, 10, -4 }, { -9697, 10, -4 }, { -14907, 10, -4 }, { -25492, 10, -4 }, { -3011, 10, -4 }, { 32395, 10, -4 }, { -18468, 10, -4 }, { 19819, 10, -4 }, { 37536, 10, -4 }, { -10313, 10, -4 }, { 956, 10, -3 }, { 14982, 10, -4 }, { 18263, 10, -4 }, { 25039, 10, -4 }, { 4171, 10, -4 }, { -12972, 10, -4 }, { -22439, 10, -4 } }, z { { -7777, 10, -4 }, { 18307, 10, -4 }, { -2968, 10, -4 }, { -7035, 10, -4 }, { -5978, 10, -4 }, { 6238, 10, -4 }, { -11297, 10, -4 }, { -16, 10, -4 }, { -3572, 10, -4 }, { -1848, 10, -4 }, { 2588, 10, -4 }, { -4687, 10, -4 }, { 1737, 10, -4 }, { 894, 10, -4 }, { -613, 10, -3 }, { 349, 10, -4 }, { -193, 10, -3 }, { 5745, 10, -4 }, { -2742, 10, -4 }, { -166, 10, -3 }, { -5164, 10, -4 }, { 1006, 10, -3 }, { 15442, 10, -4 }, { 17583, 10, -4 }, { 3386, 10, -4 }, { -6261, 10, -4 }, { -13266, 10, -4 }, { 3708, 10, -4 }, { 3603, 10, -4 }, { -8879, 10, -4 }, { -72, 10, -3 }, { -905, 10, -4 }, { -7143, 10, -4 }, { -14166, 10, -4 }, { -8414, 10, -4 }, { 11969, 10, -4 }, { 21387, 10, -4 }, { 25089, 10, -4 }, { 9056, 10, -4 }, { -8215, 10, -4 }, { -20928, 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 "0057493000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 910228, 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 { 57585, 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 { "10411042 1 18119242862879927090", "10595046 47 18343303686569364713", "10912923 1 18272091586887099217", "11059845 2 17054717616998382746", "11524674 6 15647049409012344361", "12107183 9 17909556055737135321", "12166972 35 18343021081758013585", "12236239 1 18343303656678452493", "12596602 18 18410576176170412939", "12616971 3 18339930320681627353", "13533116 47 18410853269742320338", "13782708 43 17386282082515366811", "13785724 45 17838343973831753582", "13914758 101 18114458960638023685", "14251764 18 18412824694623704952", "14341114 328 18130793339212104809", "14394314 77 18343028791831627705", "14739800 52 17846488288360200336", "15183329 4 18410857672041593997", "15250474 111 18272642455193300631", "1577012 14 18272655632358114585", "17844677 252 18261392187402412285", "17857418 61 18413388735483021177", "19377110 9 18201726158651086651", "20028762 73 18341891831946017478", "20157964 124 18334295392097709818", "20511986 3 18342166770171829513", "21033648 29 16805036311969444703", "21065198 48 18343023281034170977", "21344244 78 18268976636666400208", "22061861 79 17458345226109574091", "23081809 10 18202001028005025495", "23522609 53 17986980555568553057", "23559900 14 13407369533517164023", "25147074 1 18270952539985559246", "255183 451 18197222456546544182", "3004659 81 18202006503882671134", "335352 9 18408046234965527358", "34797466 226 15841274847592260080", "3633792 109 18261101968742530223", "3663271 9 18413674612790628619", "397830 11 16227186987759444945", "4073 2 18041564766077042994", "4325135 7 18201722877348995285", "4516262 110 18338230587506767148", "5104073 3 18337684048480329049", "513532 50 17917162636993823556", "5758199 1 18339081605390987484", "67856867 119 18272088361715410521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51812, 10, -2 }, { 199, 10, -1 }, { 264, 10, -2 }, { 119, 10, -2 }, { 1531, 10, -2 }, { 51, 10, -2 }, { 36, 10, -2 }, { 67, 10, -2 }, { 3, 10, -2 }, { -471, 10, -2 }, { 34, 10, -2 }, { 95, 10, -2 }, { 1, 10, -2 }, { -367, 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 { 115813, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2709, 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, 43, 37, 42, 31, 17, 25, 28, 40, 39, 23, 29, 14, 38, 34, 30, 8, 41, 2, 26, 22, 35, 21, 36, 24, 27, 16, 6, 5, 7, 33, 32, 10, 18, 19, 20, 11, 15, 13, 3, 4, 12, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.57", "10 0.01", "11 0.18", "12 0.47", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.1", "17 0.31", "19 -0.05", "2 -0.52", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.5", "40 0.15", "41 0.15", "5 -0.5", "6 0.84", "7 -0.62", "8 0.03", "9 0.09" } }, { 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 { 4, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 acceptor", "6 16 17 18 22 23 24 rings", "6 7 17 18 25 26 27 rings", "6 8 9 10 11 12 13 rings", "6 8 9 14 15 20 21 rings" } } }, count { heavy-atom 27, 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 5 } }