PC-Compounds ::= { { id { id cid 10643059 }, 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 { cl, s, p, o, o, o, o, o, 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 }, isotope { { aid 29, value 2 }, { aid 30, value 2 }, { aid 31, value 2 }, { aid 32, value 2 }, { aid 33, value 2 }, { aid 34, value 2 }, { aid 35, value 2 }, { aid 36, value 2 }, { aid 37, value 2 }, { aid 38, value 2 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 16, 3, 4, 6, 7, 12, 10, 18, 19, 20, 18, 10, 11, 14, 13, 16, 17, 13, 15, 23, 15, 24, 25, 18, 26, 27, 28, 21, 29, 30, 22, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 59992, 10, -4 }, { -27165, 10, -4 }, { -29682, 10, -4 }, { -19962, 10, -4 }, { 21504, 10, -4 }, { -44375, 10, -4 }, { -27986, 10, -4 }, { 40964, 10, -4 }, { 2187, 10, -3 }, { 14817, 10, -4 }, { 36631, 10, -4 }, { -6375, 10, -4 }, { 865, 10, -4 }, { 14351, 10, -4 }, { 363, 10, -4 }, { 42736, 10, -4 }, { 43875, 10, -4 }, { 3533, 10, -3 }, { -48549, 10, -4 }, { -35037, 10, -4 }, { -62472, 10, -4 }, { -31695, 10, -4 }, { -3971, 10, -4 }, { 19133, 10, -4 }, { -5204, 10, -4 }, { 40944, 10, -4 }, { 54756, 10, -4 }, { 41585, 10, -4 }, { -48584, 10, -4 }, { -41589, 10, -4 }, { -32106, 10, -4 }, { -45785, 10, -4 }, { -62593, 10, -4 }, { -6601, 10, -3 }, { -69499, 10, -4 }, { -3443, 10, -3 }, { -20926, 10, -4 }, { -36979, 10, -4 } }, y { { 3437, 10, -4 }, { 348, 10, -3 }, { 1398, 10, -4 }, { -9221, 10, -4 }, { 13821, 10, -4 }, { -3794, 10, -4 }, { 14689, 10, -4 }, { 25366, 10, -4 }, { -10361, 10, -4 }, { 1591, 10, -4 }, { -10063, 10, -4 }, { -9566, 10, -4 }, { 2167, 10, -4 }, { -22078, 10, -4 }, { -21682, 10, -4 }, { 1808, 10, -4 }, { -2322, 10, -3 }, { 14588, 10, -4 }, { -16974, 10, -4 }, { 26525, 10, -4 }, { -19183, 10, -4 }, { 37272, 10, -4 }, { 11818, 10, -4 }, { -31781, 10, -4 }, { -30915, 10, -4 }, { -30109, 10, -4 }, { -22342, 10, -4 }, { -27833, 10, -4 }, { -18324, 10, -4 }, { -24161, 10, -4 }, { 29897, 10, -4 }, { 24465, 10, -4 }, { -17728, 10, -4 }, { -29284, 10, -4 }, { -11946, 10, -4 }, { 34036, 10, -4 }, { 39254, 10, -4 }, { 46571, 10, -4 } }, z { { 1474, 10, -4 }, { 23717, 10, -4 }, { 4489, 10, -4 }, { -3085, 10, -4 }, { 14, 10, -2 }, { -239, 10, -4 }, { -4742, 10, -4 }, { 3604, 10, -4 }, { -1684, 10, -4 }, { -416, 10, -4 }, { -1101, 10, -4 }, { -2631, 10, -4 }, { -858, 10, -4 }, { -3461, 10, -4 }, { -3929, 10, -4 }, { 646, 10, -4 }, { -2533, 10, -4 }, { 2006, 10, -4 }, { 2902, 10, -4 }, { -141, 10, -3 }, { -2616, 10, -4 }, { -11534, 10, -4 }, { 122, 10, -4 }, { -4522, 10, -4 }, { -5311, 10, -4 }, { 5467, 10, -4 }, { -2026, 10, -4 }, { -12204, 10, -4 }, { 13758, 10, -4 }, { -1526, 10, -4 }, { 8572, 10, -4 }, { -1455, 10, -4 }, { -13468, 10, -4 }, { -369, 10, -4 }, { 1643, 10, -4 }, { -21632, 10, -4 }, { -11637, 10, -4 }, { -9255, 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 "00A2667300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 508567, 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 { 15249, 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 { "10366900 7 17894918437782851811", "10670039 82 18261689146280025340", "12107183 9 17684357361238300026", "12236239 1 17775573039273586954", "12403259 118 18260824882769117776", "12403259 226 18412259549747160905", "12403259 415 18130780174821208608", "12403260 363 18335138691503771655", "12616971 3 14189570845284749538", "12916754 54 18342743992306596923", "13583140 156 18043545910089325027", "13944108 23 15736828527092247493", "14251764 38 18260270732803123404", "14787075 74 18129943498297109827", "15196674 1 18339642239839538942", "17844677 252 18411424977208157942", "18186145 218 18130799923349535718", "200 152 18131070446418526771", "21267235 1 18342183284400132494", "21279426 13 18268713797478829510", "21315763 129 18408881811382132516", "21315764 268 18340762745357732888", "21524375 3 18272655687765577366", "21709351 56 18270677554677851206", "22393880 68 18265616485306692695", "23402539 116 18260264166557159207", "23559900 14 17909827635331313286", "350125 39 18341896298684624595", "3545911 37 18272934959803743370", "4214541 1 18339080393523966037", "4325135 7 17988645233294455927", "474229 33 18341613771605099887", "5104073 3 18340202986327123034", "5283173 99 18040703746390012805", "59554788 248 17703506602103615167", "90127 26 18188783751372113826" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43297, 10, -2 }, { 1269, 10, -2 }, { 327, 10, -2 }, { 104, 10, -2 }, { 88, 10, -2 }, { 215, 10, -2 }, { -64, 10, -2 }, { -116, 10, -2 }, { -16, 10, -2 }, { 23, 10, -1 }, { 104, 10, -2 }, { 112, 10, -2 }, { 32, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 864322, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 259, 10, 0 } } } } }, 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, 89, 27, 39, 115, 130, 166, 171, 126, 25, 146, 127, 124, 183, 152, 28, 4, 49, 113, 101, 81, 51, 53, 59, 178, 48, 9, 138, 29, 33, 95, 119, 21, 69, 68, 73, 135, 38, 98, 112, 148, 2, 161, 172, 142, 170, 34, 106, 47, 6, 129, 52, 128, 111, 72, 136, 181, 15, 85, 109, 61, 36, 31, 84, 3, 99, 18, 58, 54, 66, 75, 86, 16, 144, 108, 163, 5, 70, 92, 137, 116, 22, 169, 10, 83, 110, 82, 17, 179, 145, 26, 80, 8, 114, 88, 24, 117, 177, 125, 45, 143, 151, 107, 173, 44, 46, 67, 91, 133, 7, 123, 74, 176, 50, 122, 35, 105, 141, 118, 149, 180, 156, 167, 43, 160, 60, 185, 159, 139, 19, 97, 71, 14, 96, 55, 150, 174, 131, 155, 168, 162, 37, 78, 134, 57, 158, 104, 175, 140, 77, 132, 153, 13, 182, 76, 120, 147, 23, 42, 62, 93, 165, 40, 41, 87, 94, 90, 64, 12, 20, 100, 11, 65, 184, 103, 157, 79, 154, 164, 30, 56, 121, 102, 63, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.14", "10 0.08", "11 -0.17", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.15", "17 0.14", "18 0.71", "19 0.28", "2 -0.68", "20 0.28", "23 0.15", "24 0.15", "25 0.15", "3 1.49", "4 -0.35", "5 -0.23", "6 -0.55", "7 -0.55", "8 -0.57", "9 0.03" } }, { 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 { 6, 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 { "3", "1 8 acceptor", "6 5 9 10 11 16 18 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 10, covalent-unit 1, tautomers 1 } } }