PC-Compounds ::= { { id { id cid 62518 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 38, 5, 9, 13, 4, 6, 7, 11, 5, 12, 18, 8, 19, 9, 20, 21, 10, 14, 10, 22, 23, 24, 25, 15, 26, 27, 28, 29, 30, 31, 32, 33, 34, 16, 35, 17, 36, 17, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 11, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 12, below 18, parity any, type tetrahedral }, tetrahedral { center 5, above 2, top 4, bottom 8, below 19, parity any, 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 }, conformers { { x { { -43657, 10, -4 }, { 24855, 10, -4 }, { 5065, 10, -4 }, { 15581, 10, -4 }, { 18981, 10, -4 }, { 10862, 10, -4 }, { -7593, 10, -4 }, { 6461, 10, -4 }, { 16105, 10, -4 }, { -6641, 10, -4 }, { 1917, 10, -4 }, { 28409, 10, -4 }, { 30189, 10, -4 }, { -20218, 10, -4 }, { -18168, 10, -4 }, { -31579, 10, -4 }, { -30569, 10, -4 }, { 11008, 10, -4 }, { 26694, 10, -4 }, { 19073, 10, -4 }, { 3295, 10, -4 }, { 576, 10, -3 }, { 7537, 10, -4 }, { 772, 10, -3 }, { 21694, 10, -4 }, { -4889, 10, -4 }, { -264, 10, -3 }, { 1091, 10, -3 }, { 33415, 10, -4 }, { 26301, 10, -4 }, { 35549, 10, -4 }, { 36106, 10, -4 }, { 22354, 10, -4 }, { 36968, 10, -4 }, { -21432, 10, -4 }, { -17472, 10, -4 }, { -39322, 10, -4 }, { -50393, 10, -4 } }, y { { 5359, 10, -4 }, { -8018, 10, -4 }, { 12734, 10, -4 }, { 7936, 10, -4 }, { -6835, 10, -4 }, { 10819, 10, -4 }, { 3964, 10, -4 }, { -15394, 10, -4 }, { -3384, 10, -4 }, { -9337, 10, -4 }, { 27705, 10, -4 }, { 1638, 10, -3 }, { -21303, 10, -4 }, { 8614, 10, -4 }, { -17343, 10, -4 }, { 531, 10, -4 }, { -12428, 10, -4 }, { 8422, 10, -4 }, { -10052, 10, -4 }, { 17916, 10, -4 }, { 13182, 10, -4 }, { -16784, 10, -4 }, { -25419, 10, -4 }, { -10286, 10, -4 }, { -323, 10, -3 }, { 31669, 10, -4 }, { 29399, 10, -4 }, { 33909, 10, -4 }, { 17479, 10, -4 }, { 2638, 10, -3 }, { 11769, 10, -4 }, { -21106, 10, -4 }, { -28851, 10, -4 }, { -24581, 10, -4 }, { 18609, 10, -4 }, { -2753, 10, -3 }, { -18822, 10, -4 }, { -1545, 10, -4 } }, z { { -6216, 10, -4 }, { -6083, 10, -4 }, { -74, 10, -4 }, { 10463, 10, -4 }, { 7417, 10, -4 }, { -14333, 10, -4 }, { 1101, 10, -4 }, { 10229, 10, -4 }, { -16863, 10, -4 }, { 5777, 10, -4 }, { 2103, 10, -4 }, { 11321, 10, -4 }, { -8929, 10, -4 }, { -3037, 10, -4 }, { 6634, 10, -4 }, { -2197, 10, -4 }, { 2685, 10, -4 }, { 20465, 10, -4 }, { 14553, 10, -4 }, { -15983, 10, -4 }, { -21931, 10, -4 }, { 2111, 10, -3 }, { 5948, 10, -4 }, { -18402, 10, -4 }, { -26306, 10, -4 }, { -5503, 10, -4 }, { 11925, 10, -4 }, { 1433, 10, -4 }, { 1663, 10, -4 }, { 15229, 10, -4 }, { 18238, 10, -4 }, { -18151, 10, -4 }, { -10148, 10, -4 }, { -973, 10, -4 }, { -7107, 10, -4 }, { 10378, 10, -4 }, { 3409, 10, -4 }, { -4961, 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 "0000F43600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 538418, 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 { 26876, 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 { "104564 63 17976263434989896177", "10863032 1 18131067177288674154", "10948715 1 18055062418370099424", "11578080 2 17242707846145267100", "12119455 92 17631159969852112384", "12138202 78 18272932713366847744", "12326174 3 17416984970058321156", "12382932 28 18336536230938857633", "12423570 1 14519511594547372864", "12654215 9 18334569144501780097", "12725867 57 18413390934237413780", "13134695 92 18202280277782651036", "13464514 151 18263375843918483636", "13571099 22 18413670205943185959", "14115302 16 18114473266155832295", "144361 1 17749684999242369606", "14817 1 14687749857262079340", "15219456 202 18342737467987348346", "16945 1 18115304466849822849", "17990270 104 18339361992986098099", "1813 80 15409795596049370148", "18186145 218 18336540535086749661", "19591789 44 16901035487944423889", "20233049 118 18114174190555986789", "20511035 2 17395852528334449696", "20645476 183 17095531694669548715", "20645477 70 18202557372145869119", "21069387 34 17774997977818255439", "21524375 3 17330838435516795753", "22802520 49 18341341006468241515", "2334 1 18335422421370130371", "23419403 2 16985438570416522514", "23493267 7 16516544200262736321", "23557571 272 18267865167317006035", "23559900 14 18408609154506089190", "2748010 2 18335984250331838595", "296302 2 18337383954277246072", "528886 8 17022913332252280878", "7364860 26 18267870664511056752", "74978 22 18410581716662257249", "81228 2 18195819457284722632", "9709674 26 18265611164359281411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 339, 10, 0 }, { 508, 10, -2 }, { 232, 10, -2 }, { 129, 10, -2 }, { 394, 10, -2 }, { 42, 10, -2 }, { 26, 10, -2 }, { -88, 10, -2 }, { 63, 10, -2 }, { -1, 10, 0 }, { -2, 10, -1 }, { -84, 10, -2 }, { -4, 10, -2 }, { 96, 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 { 728647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1867, 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 "2010.05.05" }, value ivec { 2, 3, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 -0.14", "13 0.27", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "2 -0.81", "3 0.14", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "5 0.27", "7 -0.14", "8 0.14", "9 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 { 1, 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 { "5", "1 1 donor", "1 2 cation", "6 2 3 4 5 6 9 rings", "6 3 4 5 7 8 10 rings", "6 7 10 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }