PC-Compounds ::= { { id { id cid 47047585 }, 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 { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 12, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 13, 14, 9, 19, 10, 10, 14, 28, 11, 14, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 15, 12, 13, 16, 26, 27, 17, 18, 29, 30, 31, 32, 33, 34, 35, 19, 36, 37 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 17265, 10, -4 }, { -24368, 10, -4 }, { 1443, 10, -4 }, { 1194, 10, -4 }, { 23294, 10, -4 }, { -28799, 10, -4 }, { -29814, 10, -4 }, { -17866, 10, -4 }, { -34205, 10, -4 }, { -3983, 10, -4 }, { 34053, 10, -4 }, { 4587, 10, -3 }, { 3265, 10, -3 }, { 13866, 10, -4 }, { -45584, 10, -4 }, { 5453, 10, -3 }, { 42022, 10, -4 }, { -46237, 10, -4 }, { -35331, 10, -4 }, { -26736, 10, -4 }, { -38424, 10, -4 }, { -20313, 10, -4 }, { -37221, 10, -4 }, { -17207, 10, -4 }, { -2081, 10, -3 }, { 42529, 10, -4 }, { 52075, 10, -4 }, { -4461, 10, -4 }, { -53122, 10, -4 }, { 58311, 10, -4 }, { 63095, 10, -4 }, { 48805, 10, -4 }, { 42676, 10, -4 }, { 39009, 10, -4 }, { 52056, 10, -4 }, { -54296, 10, -4 }, { -33277, 10, -4 } }, y { { 15797, 10, -4 }, { 15047, 10, -4 }, { -26802, 10, -4 }, { -5304, 10, -4 }, { -6138, 10, -4 }, { -227, 10, -2 }, { -12237, 10, -4 }, { -19891, 10, -4 }, { 1476, 10, -4 }, { -1782, 10, -3 }, { 2433, 10, -4 }, { -2297, 10, -4 }, { 1477, 10, -3 }, { -152, 10, -4 }, { 4992, 10, -4 }, { -12025, 10, -4 }, { 26162, 10, -4 }, { 19012, 10, -4 }, { 25677, 10, -4 }, { -32413, 10, -4 }, { -23704, 10, -4 }, { -11735, 10, -4 }, { -15793, 10, -4 }, { -28367, 10, -4 }, { -11262, 10, -4 }, { -7324, 10, -4 }, { 6138, 10, -4 }, { 1199, 10, -4 }, { -2104, 10, -4 }, { -7268, 10, -4 }, { -15307, 10, -4 }, { -20886, 10, -4 }, { 31089, 10, -4 }, { 33685, 10, -4 }, { 22745, 10, -4 }, { 23958, 10, -4 }, { 3628, 10, -3 } }, z { { 9946, 10, -4 }, { -9578, 10, -4 }, { -1208, 10, -4 }, { 8209, 10, -4 }, { -2332, 10, -4 }, { 629, 10, -4 }, { -10573, 10, -4 }, { 10987, 10, -4 }, { -607, 10, -3 }, { 5178, 10, -4 }, { -3565, 10, -4 }, { -11063, 10, -4 }, { 2437, 10, -4 }, { 4602, 10, -4 }, { 852, 10, -4 }, { -2998, 10, -4 }, { 3075, 10, -4 }, { 3305, 10, -4 }, { -1833, 10, -4 }, { -4045, 10, -4 }, { 5787, 10, -4 }, { -16029, 10, -4 }, { -17863, 10, -4 }, { 1792, 10, -3 }, { 17072, 10, -4 }, { -20222, 10, -4 }, { -14302, 10, -4 }, { 13603, 10, -4 }, { 4014, 10, -4 }, { 6113, 10, -4 }, { -8969, 10, -4 }, { -55, 10, -4 }, { -6682, 10, -4 }, { 10439, 10, -4 }, { 5833, 10, -4 }, { 8568, 10, -4 }, { -1408, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CDE3A100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 177232, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "10498660 4 18188756332343237253", "10646746 165 18336262431363895680", "10681291 71 18336270037914611233", "11405975 8 18410291424012231946", "128238 76 9078526215319132810", "12916748 109 18336546130901680739", "13177829 73 18338232661674634170", "13464514 151 18339645520947003435", "14123255 52 18336823092258309133", "14251740 79 18271251512558631504", "14251751 93 18412538786887427669", "14251757 17 18200884958866977430", "14251764 38 18337951319853121692", "14251764 75 18054514608704774985", "14713325 29 18261966227373348835", "15183329 4 18040995108170864030", "18186145 218 18410564081089047284", "20645477 70 17844826948028989934", "21141583 151 18272367572711652009", "21864079 5 18336254700349078969", "221357 26 18272086149490241799", "22182937 141 18410860971209610313", "23402539 116 18341609287737844604", "23557571 272 17974000957824430643", "23559900 14 18343863317061419696", "25 1 18338514136493336059", "2637199 183 18334576806660048467", "32948 21 18408047312422212598", "339767 52 10159688067521585253", "3459 83 17342954645722508886", "4028521 119 18262504971069684335", "5048184 11 18337383847488957273", "5104073 3 18335416911206567584", "5161694 15 18060139842570467396", "5281201 14 18269560592745514348", "5283173 99 18412824699024615728", "59027123 10 18130783494672471423", "633830 44 18412818097068622502", "7399639 24 17266927080337123306", "9709674 26 18268145533975720276", "9882013 296 7853570214591601270", "9996256 80 18410859858813554659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38288, 10, -2 }, { 1105, 10, -2 }, { 308, 10, -2 }, { 103, 10, -2 }, { 525, 10, -2 }, { 5, 10, -2 }, { -3, 10, -2 }, { 375, 10, -2 }, { -198, 10, -2 }, { -126, 10, -2 }, { 37, 10, -2 }, { -1, 10, -2 }, { -5, 10, -2 }, { 78, 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 { 761302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2296, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 88, 147, 92, 129, 153, 22, 175, 173, 75, 39, 33, 86, 66, 159, 132, 164, 171, 122, 137, 138, 183, 190, 163, 141, 53, 105, 130, 94, 144, 182, 56, 119, 192, 104, 42, 54, 180, 146, 195, 43, 32, 18, 116, 23, 123, 12, 11, 74, 124, 79, 69, 14, 161, 77, 188, 71, 149, 48, 154, 125, 126, 61, 2, 139, 112, 134, 89, 85, 118, 29, 34, 44, 155, 15, 76, 186, 9, 157, 65, 193, 194, 172, 115, 99, 152, 13, 176, 113, 106, 47, 67, 7, 36, 110, 121, 45, 41, 131, 143, 133, 93, 63, 78, 120, 83, 87, 10, 102, 185, 72, 140, 108, 189, 167, 145, 151, 31, 169, 103, 148, 150, 8, 168, 114, 107, 51, 1, 37, 25, 6, 60, 179, 46, 96, 20, 59, 90, 16, 30, 187, 40, 166, 142, 4, 184, 80, 50, 70, 27, 100, 178, 111, 52, 160, 135, 35, 158, 177, 136, 58, 17, 73, 174, 68, 57, 24, 101, 98, 128, 165, 191, 162, 28, 95, 181, 64, 91, 19, 127, 62, 84, 170, 156, 97, 38, 49, 26, 21, 55, 109, 5, 82, 81, 117 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.08", "10 0.57", "11 0.05", "12 0.18", "13 -0.14", "14 0.44", "15 -0.15", "17 0.18", "18 -0.15", "19 -0.11", "2 -0.08", "28 0.37", "29 0.15", "3 -0.57", "36 0.15", "37 0.15", "4 -0.49", "5 -0.57", "7 0.18", "8 0.06", "9 -0.14" } }, { 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 { 7, 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 16 hydrophobe", "1 3 acceptor", "1 4 donor", "5 1 5 11 13 14 rings", "5 2 9 15 18 19 rings" } } }, count { heavy-atom 19, 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 3 } } }