PC-Compound ::= { id { id cid 53488278 }, 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 }, element { s, f, 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, 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, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 3, 4, 6, 14, 26, 13, 8, 11, 13, 17, 37, 9, 13, 28, 10, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 15, 16, 18, 38, 19, 39, 21, 22, 20, 40, 20, 41, 24, 23, 42, 25, 43, 26, 27, 44, 45, 46, 26, 47, 48, 49, 50 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 13, bottom 9, below 28, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -18845, 10, -4 }, { 72593, 10, -4 }, { -9105, 10, -4 }, { -23921, 10, -4 }, { 12373, 10, -4 }, { -12975, 10, -4 }, { 18218, 10, -4 }, { -4299, 10, -4 }, { -7061, 10, -4 }, { -8012, 10, -4 }, { -22417, 10, -4 }, { -14776, 10, -4 }, { 9665, 10, -4 }, { -3258, 10, -3 }, { -30896, 10, -4 }, { -45126, 10, -4 }, { 32096, 10, -4 }, { -41759, 10, -4 }, { -55987, 10, -4 }, { -54304, 10, -4 }, { 39222, 10, -4 }, { 3865, 10, -3 }, { 529, 10, -2 }, { -65918, 10, -4 }, { 52328, 10, -4 }, { 59452, 10, -4 }, { 60484, 10, -4 }, { -5872, 10, -4 }, { -16602, 10, -4 }, { 553, 10, -4 }, { 2013, 10, -4 }, { -13493, 10, -4 }, { -30357, 10, -4 }, { -26987, 10, -4 }, { -21528, 10, -4 }, { -7156, 10, -4 }, { 14289, 10, -4 }, { -21242, 10, -4 }, { -46673, 10, -4 }, { -40327, 10, -4 }, { -65714, 10, -4 }, { 34095, 10, -4 }, { 33813, 10, -4 }, { -71067, 10, -4 }, { -62689, 10, -4 }, { -73059, 10, -4 }, { 57446, 10, -4 }, { 62959, 10, -4 }, { 6975, 10, -3 }, { 5472, 10, -3 } }, y { { -1506, 10, -4 }, { 495, 10, -3 }, { 8925, 10, -4 }, { -9471, 10, -4 }, { -19415, 10, -4 }, { -12032, 10, -4 }, { 1568, 10, -4 }, { -6001, 10, -4 }, { -11469, 10, -4 }, { -26711, 10, -4 }, { -22506, 10, -4 }, { -32838, 10, -4 }, { -8904, 10, -4 }, { 5504, 10, -4 }, { 17072, 10, -4 }, { -538, 10, -4 }, { 2453, 10, -4 }, { 22597, 10, -4 }, { 4988, 10, -4 }, { 16557, 10, -4 }, { 13793, 10, -4 }, { -8016, 10, -4 }, { 14667, 10, -4 }, { 22465, 10, -4 }, { -7143, 10, -4 }, { 4199, 10, -4 }, { 26813, 10, -4 }, { 4821, 10, -4 }, { -7311, 10, -4 }, { -8027, 10, -4 }, { -31031, 10, -4 }, { -2953, 10, -3 }, { -18182, 10, -4 }, { -27537, 10, -4 }, { -40871, 10, -4 }, { -37555, 10, -4 }, { 9612, 10, -4 }, { 21985, 10, -4 }, { -9557, 10, -4 }, { 31626, 10, -4 }, { 197, 10, -4 }, { 21955, 10, -4 }, { -171, 10, -2 }, { 29693, 10, -4 }, { 27554, 10, -4 }, { 14719, 10, -4 }, { -15285, 10, -4 }, { 32895, 10, -4 }, { 23992, 10, -4 }, { 33018, 10, -4 } }, z { { 16396, 10, -4 }, { 5384, 10, -4 }, { 1855, 10, -3 }, { 27311, 10, -4 }, { 3956, 10, -4 }, { 4268, 10, -4 }, { -4945, 10, -4 }, { -6227, 10, -4 }, { -20191, 10, -4 }, { -20836, 10, -4 }, { -447, 10, -4 }, { -8593, 10, -4 }, { -1759, 10, -4 }, { 7844, 10, -4 }, { 234, 10, -4 }, { 867, 10, -3 }, { -2327, 10, -4 }, { -6552, 10, -4 }, { 1884, 10, -4 }, { -5726, 10, -4 }, { -6224, 10, -4 }, { 4156, 10, -4 }, { -3634, 10, -4 }, { -12982, 10, -4 }, { 6745, 10, -4 }, { 285, 10, -3 }, { -7807, 10, -4 }, { -6637, 10, -4 }, { -23705, 10, -4 }, { -27296, 10, -4 }, { -21903, 10, -4 }, { -29908, 10, -4 }, { -6609, 10, -4 }, { 8137, 10, -4 }, { -11758, 10, -4 }, { -2261, 10, -4 }, { -9785, 10, -4 }, { -534, 10, -4 }, { 14523, 10, -4 }, { -1243, 10, -3 }, { 2613, 10, -4 }, { -11264, 10, -4 }, { 7463, 10, -4 }, { -6576, 10, -4 }, { -22128, 10, -4 }, { -15981, 10, -4 }, { 11793, 10, -4 }, { 952, 10, -4 }, { -1292, 10, -3 }, { -14752, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03302A9600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 612904, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "105312 117 18130793351754167615", "11315621 136 10015325528591568044", "11370993 144 17603304856358741562", "11961588 58 18341604923924380361", "11991303 11 18131349738924390399", "12107183 9 18263915554537024538", "12166972 35 11672060857283095650", "12596602 18 17676207987132676009", "12760667 363 7997971262969508705", "12969540 114 17846210047255946757", "12977781 61 18043555849140494707", "13103583 49 11963686465259297141", "13149001 5 17059476561100666139", "13257819 101 18188763943214969357", "13533116 47 16988000480002313590", "13583140 156 18261967343800354898", "13911987 19 18059859454706000193", "13941219 33 16008742494632019858", "14251764 30 9655279441963331549", "14674994 50 12822432662849396829", "14767858 380 17560792213585368109", "15238133 3 17168155511341237468", "173720 79 18129648721453177586", "17492 54 17774994658082555941", "17980427 23 17822018610023547237", "20157964 124 18337671901911921127", "20511986 3 18339353163145436424", "21033648 29 16081931413431832061", "21403212 168 15213016017242987369", "21639891 77 18057607762366945651", "22950370 63 8862649210154045389", "23227448 37 18339364166334469589", "23559900 14 18117560613281812027", "2838139 119 18334007260038300485", "3633792 109 17987519199932124350", "4073 2 17095533937143338808", "437815 12 9367334934819280125", "484985 159 9295299335271874045", "484989 97 17559099081843430271", "5104073 3 17895747526360845864", "5951187 136 17038081937778813069", "6327066 14 18410570669969812941", "7237137 82 17845651585385341351", "9981440 41 18041289790103113955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52465, 10, -2 }, { 1579, 10, -2 }, { 294, 10, -2 }, { 165, 10, -2 }, { 1361, 10, -2 }, { 94, 10, -2 }, { -32, 10, -2 }, { -1367, 10, -2 }, { 89, 10, -2 }, { -143, 10, -2 }, { 151, 10, -2 }, { -14, 10, -1 }, { 56, 10, -2 }, { 2, 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 { 110532, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 298, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 109, 96, 102, 138, 29, 150, 32, 63, 144, 20, 84, 151, 149, 31, 14, 70, 148, 119, 110, 130, 43, 114, 147, 65, 143, 75, 58, 80, 97, 48, 126, 132, 5, 17, 112, 99, 72, 91, 118, 127, 69, 104, 47, 21, 117, 71, 30, 133, 146, 89, 90, 64, 19, 78, 27, 140, 136, 121, 74, 82, 115, 77, 13, 128, 142, 66, 50, 36, 39, 16, 108, 26, 124, 60, 81, 55, 46, 6, 9, 105, 2, 79, 33, 37, 137, 51, 49, 88, 131, 56, 25, 139, 120, 123, 93, 87, 141, 95, 122, 106, 111, 18, 107, 98, 134, 4, 54, 23, 101, 7, 53, 125, 129, 44, 103, 116, 68, 73, 10, 85, 76, 8, 57, 15, 35, 94, 42, 24, 135, 61, 59, 86, 67, 41, 38, 83, 145, 28, 40, 113, 3, 100, 22, 45, 34, 52, 92, 11, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 1.45", "11 0.36", "13 0.57", "14 -0.01", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.14", "25 -0.15", "26 0.19", "27 0.14", "3 -0.65", "37 0.37", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "5 -0.57", "6 -0.85", "7 -0.55", "8 0.42" } }, { 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 { 62, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 15 16 18 19 20 rings", "6 17 21 22 23 25 26 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }