PC-Compounds ::= { { id { id cid 5255 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 20, 21, 21, 21 }, aid2 { 14, 17, 35, 17, 18, 36, 19, 37, 18, 19, 20, 11, 14, 26, 13, 20, 31, 12, 17, 22, 16, 23, 24, 14, 15, 25, 18, 27, 28, 19, 29, 30, 21, 32, 33, 34 }, order { double, single, single, double, single, single, single, single, double, double, double, 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 } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 17, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 10, top 14, bottom 15, below 25, 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 }, conformers { { x { { -6943, 10, -4 }, { 29982, 10, -4 }, { 14864, 10, -4 }, { -17642, 10, -4 }, { 46931, 10, -4 }, { -34089, 10, -4 }, { 46478, 10, -4 }, { -34989, 10, -4 }, { 3421, 10, -4 }, { -3055, 10, -3 }, { 15463, 10, -4 }, { 26338, 10, -4 }, { -1818, 10, -3 }, { -6902, 10, -4 }, { -15834, 10, -4 }, { 31597, 10, -4 }, { 19872, 10, -4 }, { -23556, 10, -4 }, { 42216, 10, -4 }, { -3793, 10, -3 }, { -50546, 10, -4 }, { 12732, 10, -4 }, { 22472, 10, -4 }, { 3483, 10, -3 }, { -18631, 10, -4 }, { 2737, 10, -4 }, { -5186, 10, -4 }, { -18684, 10, -4 }, { 35956, 10, -4 }, { 23332, 10, -4 }, { -33687, 10, -4 }, { -48207, 10, -4 }, { -55372, 10, -4 }, { -57391, 10, -4 }, { 3272, 10, -3 }, { -22782, 10, -4 }, { 53944, 10, -4 } }, y { { -8837, 10, -4 }, { -31164, 10, -4 }, { -21878, 10, -4 }, { 38026, 10, -4 }, { 23295, 10, -4 }, { 22532, 10, -4 }, { 13546, 10, -4 }, { -19095, 10, -4 }, { -7489, 10, -4 }, { -1407, 10, -4 }, { -14594, 10, -4 }, { -5349, 10, -4 }, { 2979, 10, -4 }, { -5182, 10, -4 }, { 17919, 10, -4 }, { 538, 10, -3 }, { -22596, 10, -4 }, { 26116, 10, -4 }, { 14315, 10, -4 }, { -12121, 10, -4 }, { -14396, 10, -4 }, { -21876, 10, -4 }, { -368, 10, -4 }, { -11445, 10, -4 }, { 652, 10, -4 }, { -3721, 10, -4 }, { 20175, 10, -4 }, { 2117, 10, -3 }, { 565, 10, -4 }, { 11811, 10, -4 }, { 3244, 10, -4 }, { -15297, 10, -4 }, { -23624, 10, -4 }, { -6008, 10, -4 }, { -36457, 10, -4 }, { 43303, 10, -4 }, { 2899, 10, -3 } }, z { { -19243, 10, -4 }, { 694, 10, -3 }, { 21091, 10, -4 }, { 9311, 10, -4 }, { 4879, 10, -4 }, { 11761, 10, -4 }, { -15603, 10, -4 }, { 7223, 10, -4 }, { 1479, 10, -4 }, { -7255, 10, -4 }, { -2141, 10, -4 }, { -7745, 10, -4 }, { -132, 10, -3 }, { -7507, 10, -4 }, { -3388, 10, -4 }, { 1876, 10, -4 }, { 9943, 10, -4 }, { 6655, 10, -4 }, { -4164, 10, -4 }, { -2451, 10, -4 }, { -10339, 10, -4 }, { -9886, 10, -4 }, { -16736, 10, -4 }, { -11102, 10, -4 }, { 9401, 10, -4 }, { 10892, 10, -4 }, { -2005, 10, -4 }, { -13456, 10, -4 }, { 10699, 10, -4 }, { 5098, 10, -4 }, { -1573, 10, -3 }, { -20985, 10, -4 }, { -7006, 10, -4 }, { -8802, 10, -4 }, { 14732, 10, -4 }, { 15788, 10, -4 }, { 1056, 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 "0000148700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 31581, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66154, 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 { "10090160 65 17969213598139473055", "10366900 7 18339642355592718107", "10498660 4 18342175548689623108", "10670039 82 18338530724306491076", "11578080 2 17604979334963183973", "12633257 1 18050285860543481371", "12788726 201 18342453717221289731", "13583140 156 17390519497660862297", "14787075 74 18047191031648445231", "18222031 100 17631434817963401903", "21501502 16 18339078173036384611", "21524375 3 18261671562883855014", "23559900 14 18194104240562446319", "23598288 3 18201147751105060045", "23598291 2 18192149300319087294", "312423 11 18339640036205116942", "34934 24 18338509863228061415", "392239 28 18192437586992357194", "474 4 18113907078271921028", "532947 4 17767112478008561745", "53777708 50 18339360743082251090", "5486654 2 18190182475759347623", "7097593 13 17758111497444348915", "7615 1 18264481785101271295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37525, 10, -2 }, { 928, 10, -2 }, { 369, 10, -2 }, { 137, 10, -2 }, { 15, 10, -1 }, { 183, 10, -2 }, { 5, 10, -2 }, { 134, 10, -2 }, { -15, 10, -1 }, { -13, 10, -2 }, { 18, 10, -1 }, { 24, 10, -2 }, { -35, 10, -2 }, { -209, 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 { 739922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2213, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 94, 43, 75, 36, 18, 93, 106, 69, 96, 47, 71, 110, 65, 40, 64, 57, 87, 77, 92, 76, 37, 74, 90, 5, 88, 112, 108, 14, 49, 99, 80, 42, 91, 45, 51, 31, 66, 101, 26, 79, 85, 109, 63, 27, 30, 72, 107, 60, 98, 102, 52, 10, 13, 46, 78, 61, 104, 25, 95, 53, 68, 70, 73, 17, 28, 97, 55, 100, 86, 8, 103, 58, 48, 39, 24, 22, 38, 16, 32, 89, 41, 21, 54, 9, 15, 12, 50, 56, 67, 62, 3, 111, 81, 59, 84, 20, 33, 44, 6, 4, 29, 82, 19, 2, 35, 7, 23, 83, 105, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "10 -0.73", "11 0.36", "13 0.36", "14 0.57", "15 0.06", "16 0.06", "17 0.66", "18 0.66", "19 0.66", "2 -0.65", "20 0.57", "21 0.06", "26 0.37", "3 -0.57", "31 0.37", "35 0.5", "36 0.5", "37 0.5", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.73" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 11, 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 { "13", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 2 3 17 anion", "3 4 6 18 anion", "3 5 7 19 anion" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }