PC-Compounds ::= { { id { id cid 7347 }, 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 }, element { s, s, s, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 7, 6, 7, 6, 8, 9, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 1, 10, -4 }, { -8134, 10, -4 }, { 8133, 10, -4 }, { -24906, 10, -4 }, { 24905, 10, -4 }, { -12268, 10, -4 }, { 12268, 10, -4 }, { -36316, 10, -4 }, { -27787, 10, -4 }, { 36309, 10, -4 }, { 27795, 10, -4 }, { -3418, 10, -3 }, { -44627, 10, -4 }, { -39215, 10, -4 }, { -37993, 10, -4 }, { -26745, 10, -4 }, { -20839, 10, -4 }, { 4461, 10, -3 }, { 39231, 10, -4 }, { 34159, 10, -4 }, { 26765, 10, -4 }, { 20845, 10, -4 }, { 38, 10, -1 } }, y { { 6, 10, -4 }, { 18137, 10, -4 }, { -1814, 10, -3 }, { -521, 10, -4 }, { 526, 10, -4 }, { 5696, 10, -4 }, { -5693, 10, -4 }, { 3013, 10, -4 }, { -11295, 10, -4 }, { -3016, 10, -4 }, { 11288, 10, -4 }, { 11124, 10, -4 }, { 6066, 10, -4 }, { -5831, 10, -4 }, { -15016, 10, -4 }, { -7481, 10, -4 }, { -19587, 10, -4 }, { -61, 10, -2 }, { 5833, 10, -4 }, { -11106, 10, -4 }, { 746, 10, -3 }, { 19581, 10, -4 }, { 1501, 10, -3 } }, z { { 11904, 10, -4 }, { -10394, 10, -4 }, { -10387, 10, -4 }, { 1049, 10, -4 }, { 1044, 10, -4 }, { 297, 10, -4 }, { 299, 10, -4 }, { -7453, 10, -4 }, { 10549, 10, -4 }, { -7462, 10, -4 }, { 10555, 10, -4 }, { -14412, 10, -4 }, { -1019, 10, -4 }, { -13214, 10, -4 }, { 9221, 10, -4 }, { 20749, 10, -4 }, { 8956, 10, -4 }, { -103, 10, -3 }, { -13203, 10, -4 }, { -1444, 10, -3 }, { 20751, 10, -4 }, { 8982, 10, -4 }, { 922, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001CB300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 428226, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10149, 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 { "10219947 1 18343303694847926441", "10857977 72 18259984911440100785", "11062470 55 15502376720542171533", "12897270 3 18410573959381660361", "12932764 1 18411696578155210490", "13839132 238 17825386284678521580", "14251717 144 17988351654756708405", "15775835 57 18201715167581856262", "16945 1 18410856576819658939", "18175812 5 18410855481602998351", "18186145 218 17560806554143390336", "18342897 55 18130489912319953845", "18380122 1 18410575076073150854", "190213 19 15770055021015597098", "19422 9 15770060540048572418", "20201158 50 18341332206212101099", "21061003 4 18131358513515766441", "21501502 16 18122344575367381033", "23402539 116 18040991843214639934", "23532345 42 18114744965881864208", "23557571 272 18187093840670803895", "5084963 1 18335990791915040488", "57812782 119 18409164390191877058", "75552 356 17749111097296416791", "81228 2 18042975268129577053" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22796, 10, -2 }, { 566, 10, -2 }, { 164, 10, -2 }, { 131, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 9, 10, -2 }, { 0, 10, 0 }, { -29, 10, -2 }, { 0, 10, 0 }, { -46, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 107, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 389538, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1558, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 9, 21, 7, 13, 20, 4, 22, 2, 11, 6, 8, 15, 18, 19, 17, 14, 12, 5, 16, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.28", "10 0.3", "11 0.3", "2 -0.38", "3 -0.38", "4 -0.66", "5 -0.66", "6 0.58", "7 0.58", "8 0.3", "9 0.3" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "2", "1 2 acceptor", "1 3 acceptor" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }