PC-Compound ::= { id { id cid 6277803 }, 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 { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 31 }, aid2 { 8, 11, 13, 20, 25, 30, 12, 13, 41, 23, 30, 51, 19, 9, 12, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 15, 19, 16, 42, 17, 18, 21, 43, 22, 44, 21, 22, 45, 46, 26, 27, 28, 29, 31, 30, 47, 48, 28, 49, 29, 50, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, double, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 12, below 32, parity any, type tetrahedral }, planar { left 14, ltop 13, lbottom 19, right 15, rtop 42, rbottom 16, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 74128, 10, -4 }, { 57101, 10, -4 }, { -26644, 10, -4 }, { -50389, 10, -4 }, { 591, 10, -2 }, { -54281, 10, -4 }, { 25979, 10, -4 }, { 78793, 10, -4 }, { 93958, 10, -4 }, { 96123, 10, -4 }, { 84958, 10, -4 }, { 73445, 10, -4 }, { 51868, 10, -4 }, { 36889, 10, -4 }, { 2952, 10, -3 }, { 14823, 10, -4 }, { 7694, 10, -4 }, { 8014, 10, -4 }, { 3085, 10, -3 }, { -13047, 10, -4 }, { -624, 10, -3 }, { -592, 10, -3 }, { -67216, 10, -4 }, { -92717, 10, -4 }, { -33546, 10, -4 }, { -73063, 10, -4 }, { -74119, 10, -4 }, { -85813, 10, -4 }, { -8687, 10, -3 }, { -47029, 10, -4 }, { -106346, 10, -4 }, { 75003, 10, -4 }, { 98521, 10, -4 }, { 98126, 10, -4 }, { 106031, 10, -4 }, { 94701, 10, -4 }, { 81525, 10, -4 }, { 88048, 10, -4 }, { 77415, 10, -4 }, { 76316, 10, -4 }, { 54275, 10, -4 }, { 342, 10, -2 }, { 12869, 10, -4 }, { 13431, 10, -4 }, { -11399, 10, -4 }, { -11171, 10, -4 }, { -35069, 10, -4 }, { -28211, 10, -4 }, { -6779, 10, -3 }, { -70248, 10, -4 }, { -49929, 10, -4 }, { -90255, 10, -4 }, { -92151, 10, -4 }, { -111684, 10, -4 }, { -112416, 10, -4 }, { -105627, 10, -4 } }, y { { 2307, 10, -3 }, { -17995, 10, -4 }, { -1944, 10, -3 }, { -14891, 10, -4 }, { 544, 10, -4 }, { 3715, 10, -4 }, { 11054, 10, -4 }, { 9554, 10, -4 }, { 10327, 10, -4 }, { 23515, 10, -4 }, { 31971, 10, -4 }, { 995, 10, -4 }, { -9082, 10, -4 }, { -7791, 10, -4 }, { -17048, 10, -4 }, { -17674, 10, -4 }, { -11171, 10, -4 }, { -24768, 10, -4 }, { 2597, 10, -4 }, { -18859, 10, -4 }, { -11764, 10, -4 }, { -25362, 10, -4 }, { 7963, 10, -4 }, { 16346, 10, -4 }, { -828, 10, -3 }, { 19004, 10, -4 }, { 1114, 10, -4 }, { 23196, 10, -4 }, { 5305, 10, -4 }, { -6986, 10, -4 }, { 20839, 10, -4 }, { 5941, 10, -4 }, { 1856, 10, -4 }, { 10804, 10, -4 }, { 27816, 10, -4 }, { 22278, 10, -4 }, { 39682, 10, -4 }, { 36803, 10, -4 }, { -9191, 10, -4 }, { 5207, 10, -4 }, { 7748, 10, -4 }, { -24975, 10, -4 }, { -5655, 10, -4 }, { -29892, 10, -4 }, { -6794, 10, -4 }, { -30902, 10, -4 }, { -9927, 10, -4 }, { 1152, 10, -4 }, { 24433, 10, -4 }, { -75, 10, -2 }, { 9246, 10, -4 }, { 31824, 10, -4 }, { -93, 10, -4 }, { 25368, 10, -4 }, { 12409, 10, -4 }, { 28201, 10, -4 } }, z { { 4, 10, -2 }, { 4311, 10, -4 }, { 3684, 10, -4 }, { -623, 10, -3 }, { -9346, 10, -4 }, { 7622, 10, -4 }, { -17479, 10, -4 }, { 1879, 10, -4 }, { 2248, 10, -4 }, { 9234, 10, -4 }, { 3486, 10, -4 }, { -9439, 10, -4 }, { -2358, 10, -4 }, { -3489, 10, -4 }, { 2956, 10, -4 }, { 3146, 10, -4 }, { 13221, 10, -4 }, { -6747, 10, -4 }, { -11198, 10, -4 }, { 3507, 10, -4 }, { 13402, 10, -4 }, { -6568, 10, -4 }, { 3767, 10, -4 }, { -3826, 10, -4 }, { 9286, 10, -4 }, { 997, 10, -3 }, { -6233, 10, -4 }, { 6174, 10, -4 }, { -10028, 10, -4 }, { 2535, 10, -4 }, { -7885, 10, -4 }, { 11525, 10, -4 }, { 7442, 10, -4 }, { -7886, 10, -4 }, { 7559, 10, -4 }, { 20036, 10, -4 }, { 1044, 10, -3 }, { -5843, 10, -4 }, { -8774, 10, -4 }, { -19137, 10, -4 }, { -14617, 10, -4 }, { 875, 10, -3 }, { 21034, 10, -4 }, { -14662, 10, -4 }, { 21564, 10, -4 }, { -14301, 10, -4 }, { 20009, 10, -4 }, { 7533, 10, -4 }, { 17773, 10, -4 }, { -11491, 10, -4 }, { 14974, 10, -4 }, { 11067, 10, -4 }, { -17846, 10, -4 }, { 539, 10, -4 }, { -11359, 10, -4 }, { -15952, 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 "005FCAAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 842244, 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 { 50759, 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 { "10029044 110 18410013247333664584", "10280341 67 18408600370549538565", "10429389 143 18343865532594761264", "10533779 47 15213290890738796928", "11456790 92 15213018258572156460", "11463208 3 9007067872631313864", "11497681 19 10375882861326780994", "11578821 258 18267586999935261020", "11607047 141 17823127944637772474", "11607047 74 10159110871916836274", "11973864 220 17845379852202633057", "12013929 2 18342463643645273126", "12539745 222 10665218247176883999", "12838862 33 18259979379622742805", "13530399 1 18269559352213058313", "14040221 304 17703792505160018036", "14251920 17 18408884032919552181", "14344974 52 18341611547317896987", "15183329 4 16773230688122137723", "15198563 99 14548742751560107539", "15510800 12 11023827309716785213", "15604295 49 18340484564214879608", "1577012 14 18408601465692469427", "15840311 113 18408325458978876822", "16728433 281 17202495394666714169", "16991971 28 11455891373355840210", "1754911 235 18202284701451116964", "17686467 74 18041001761491371715", "1818759 1 10375870783662466681", "20105231 36 8862672309179656096", "2026 5 10159708983738399884", "20721686 146 18270685376768228972", "20982279 24 10447651347899310988", "21130971 5 11603087350891760056", "21130990 3 8574440833252572624", "21267235 1 9511464416129747522", "21298829 104 18409451405739638086", "21792934 111 18333730205363236546", "21867018 265 17131827707837570175", "23524908 199 17988933233054444638", "23576562 1 17560227158944886793", "25269216 80 17274527829039143759", "255183 451 11312053249410412850", "2851757 41 9439403549200444753", "306946 40 17168417183363222989", "3178227 256 15140683583504460590", "3633792 109 18272941505714028870", "3711267 37 18340499914654719225", "44389302 135 12035453818609235817", "4516262 110 18262231128472015103", "4760202 170 18131631219061237568", "5937810 71 17917438562978802553", "636775 72 18409450263621845945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 3863, 10, -2 }, { 312, 10, -2 }, { 117, 10, -2 }, { 1586, 10, -2 }, { 81, 10, -2 }, { 6, 10, -2 }, { 4314, 10, -2 }, { 231, 10, -2 }, { -229, 10, -2 }, { -3, 10, -1 }, { 2, 10, -1 }, { 6, 10, -2 }, { 81, 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 { 126806, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3326, 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 { 1, 73, 57, 41, 52, 69, 16, 66, 37, 53, 17, 9, 51, 8, 62, 2, 20, 22, 3, 43, 64, 25, 56, 50, 5, 39, 71, 12, 38, 6, 54, 27, 74, 24, 14, 72, 75, 55, 59, 42, 29, 40, 60, 35, 70, 15, 61, 45, 10, 4, 23, 36, 76, 21, 31, 28, 7, 65, 30, 32, 11, 63, 68, 58, 26, 18, 44, 47, 67, 46, 49, 19, 13, 34, 33, 48 } } } } }, 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 -0.56", "11 0.28", "12 0.3", "13 0.62", "14 0.08", "15 -0.18", "16 0.03", "17 -0.15", "18 -0.15", "19 0.49", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.14", "25 0.34", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.57", "31 0.14", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "6 -0.55", "7 -0.56", "8 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 { 11, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 1 8 9 10 11 rings", "6 16 17 18 20 21 22 rings", "6 23 24 26 27 28 29 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }