PC-Compounds ::= { { id { id cid 7622 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 2, 3, 4, 5, 14, 15, 6, 16, 17, 7, 18, 19, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { 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, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -114, 10, -4 }, { -2942, 10, -4 }, { 13047, 10, -4 }, { -10477, 10, -4 }, { 7951, 10, -4 }, { 1629, 10, -3 }, { -24179, 10, -4 }, { 5077, 10, -4 }, { 30102, 10, -4 }, { -35178, 10, -4 }, { 16057, 10, -4 }, { 33259, 10, -4 }, { -48892, 10, -4 }, { -385, 10, -3 }, { -12201, 10, -4 }, { 13629, 10, -4 }, { 21061, 10, -4 }, { -1056, 10, -3 }, { -9098, 10, -4 }, { 8843, 10, -4 }, { 17727, 10, -4 }, { 15854, 10, -4 }, { 9234, 10, -4 }, { -24191, 10, -4 }, { -26981, 10, -4 }, { 4178, 10, -4 }, { -449, 10, -3 }, { 30584, 10, -4 }, { 37779, 10, -4 }, { -3518, 10, -3 }, { -3324, 10, -3 }, { 13758, 10, -4 }, { 25712, 10, -4 }, { 17042, 10, -4 }, { 432, 10, -2 }, { 25989, 10, -4 }, { 33132, 10, -4 }, { -5659, 10, -3 }, { -51325, 10, -4 }, { -49324, 10, -4 } }, y { { -115, 10, -4 }, { 13531, 10, -4 }, { -44, 10, -2 }, { -9281, 10, -4 }, { 23078, 10, -4 }, { -18384, 10, -4 }, { -4748, 10, -4 }, { 37438, 10, -4 }, { -22972, 10, -4 }, { -14352, 10, -4 }, { 46948, 10, -4 }, { -37024, 10, -4 }, { -9719, 10, -4 }, { 14069, 10, -4 }, { 17365, 10, -4 }, { -4187, 10, -4 }, { 1901, 10, -4 }, { -10104, 10, -4 }, { -19321, 10, -4 }, { 22638, 10, -4 }, { 20672, 10, -4 }, { -18549, 10, -4 }, { -25868, 10, -4 }, { -3995, 10, -4 }, { 5025, 10, -4 }, { 37902, 10, -4 }, { 40771, 10, -4 }, { -22782, 10, -4 }, { -1608, 10, -3 }, { -15141, 10, -4 }, { -24382, 10, -4 }, { 57163, 10, -4 }, { 44137, 10, -4 }, { 46936, 10, -4 }, { -40073, 10, -4 }, { -44248, 10, -4 }, { -37508, 10, -4 }, { -16766, 10, -4 }, { 129, 10, -4 }, { -9085, 10, -4 } }, z { { -1798, 10, -4 }, { 2686, 10, -4 }, { 297, 10, -3 }, { 2802, 10, -4 }, { -2169, 10, -4 }, { -2258, 10, -4 }, { -2209, 10, -4 }, { 2229, 10, -4 }, { 2435, 10, -4 }, { 2329, 10, -4 }, { -2261, 10, -4 }, { -2434, 10, -4 }, { -2321, 10, -4 }, { 13612, 10, -4 }, { -1687, 10, -4 }, { 13929, 10, -4 }, { -961, 10, -4 }, { 13749, 10, -4 }, { -1304, 10, -4 }, { -13095, 10, -4 }, { 2103, 10, -4 }, { -13221, 10, -4 }, { 1465, 10, -4 }, { -13155, 10, -4 }, { 1829, 10, -4 }, { 13145, 10, -4 }, { -1959, 10, -4 }, { 13386, 10, -4 }, { -1273, 10, -4 }, { 13265, 10, -4 }, { -1647, 10, -4 }, { 929, 10, -4 }, { 2067, 10, -4 }, { -13163, 10, -4 }, { 985, 10, -4 }, { 1414, 10, -4 }, { -13369, 10, -4 }, { 978, 10, -4 }, { 1795, 10, -4 }, { -13242, 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 "00001DC600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 61761, 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 { 20297, 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 { "1 1 18049723215374593157", "11357001 24 17832712274661783459", "11833330 49 18120369848347378640", "12500047 106 17186718317499024266", "12532896 13 16827555117106481094", "136203 1 17906452121484628570", "13955234 65 18266465489246949435", "14178000 15 18412824681591252945", "14178000 22 17330267780539640809", "15042514 8 17906459822740804875", "17539 30 17907849609385283951", "19021347 4 17329711436092452704", "20524608 308 17547292198976071322", "20645477 70 18263634229884363759", "20671657 1 18267309909713159303", "20671657 53 18341333305971869603", "20711985 344 17904470810132191643", "20871998 22 18411976927655551131", "21426921 1 17906455420626777270", "21499 59 17762049244200051077", "21524375 3 17251727453259806361", "2255824 54 18269556207462904167", "23526113 38 18187366540834436323", "23530152 11 17617940669819812958", "23558518 356 17829619353386393034", "3071541 12 18338802346068184257", "3091708 16 9284973820778675496", "532947 4 18124042479710093948", "54173680 148 18050285860348289563", "58779409 8 17114390238846448830", "6025842 7 18123463041435421055", "68521 5 18122908620574762934", "7364860 26 18338516472960540443", "77188 2 18410855417183763716", "81228 2 18050568439131569601", "81539 233 17975689807916673085" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26255, 10, -2 }, { 62, 10, -1 }, { 609, 10, -2 }, { 67, 10, -2 }, { 786, 10, -2 }, { 759, 10, -2 }, { -1, 10, -2 }, { -766, 10, -2 }, { 4, 10, -1 }, { -784, 10, -2 }, { 4, 10, -1 }, { 0, 10, 0 }, { -1, 10, -2 }, { 1, 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 { 469359, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1724, 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, 129, 23, 97, 123, 124, 130, 5, 121, 83, 126, 136, 88, 95, 140, 99, 84, 27, 6, 100, 107, 73, 10, 77, 132, 43, 137, 80, 60, 133, 119, 54, 81, 92, 120, 112, 74, 57, 135, 98, 15, 79, 87, 114, 111, 76, 35, 63, 109, 24, 105, 139, 11, 115, 69, 26, 89, 141, 93, 68, 134, 91, 138, 85, 65, 50, 127, 101, 28, 122, 125, 86, 44, 116, 51, 67, 117, 113, 39, 55, 108, 75, 29, 72, 48, 58, 70, 128, 49, 71, 110, 106, 103, 4, 40, 59, 38, 61, 36, 56, 90, 47, 96, 78, 25, 30, 13, 62, 46, 131, 3, 42, 102, 64, 32, 94, 12, 22, 19, 53, 2, 31, 45, 41, 14, 20, 7, 52, 104, 16, 17, 118, 66, 9, 18, 33, 82, 8, 37, 21, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.81", "2 0.27", "3 0.27", "4 0.27" } }, { 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 { 9, 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 { "4", "1 1 cation", "1 11 hydrophobe", "1 12 hydrophobe", "1 13 hydrophobe" } } }, count { heavy-atom 13, 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 } } }