PC-Compounds ::= { { id { id cid 24726782 }, 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 }, element { cl, cl, cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 10, 12, 16, 9, 6, 7, 17, 18, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 12, 13, 14, 15, 27, 16, 28, 16, 29 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 59566, 10, -4 }, { -16577, 10, -4 }, { -55285, 10, -4 }, { -499, 10, -4 }, { 2347, 10, -3 }, { 35394, 10, -4 }, { 10588, 10, -4 }, { 48351, 10, -4 }, { -1469, 10, -4 }, { 60686, 10, -4 }, { -14877, 10, -4 }, { -22384, 10, -4 }, { -19865, 10, -4 }, { -34878, 10, -4 }, { -32358, 10, -4 }, { -39865, 10, -4 }, { 25437, 10, -4 }, { 22206, 10, -4 }, { 33378, 10, -4 }, { 36469, 10, -4 }, { 11542, 10, -4 }, { 8739, 10, -4 }, { 47405, 10, -4 }, { 49863, 10, -4 }, { 69644, 10, -4 }, { 62051, 10, -4 }, { -14159, 10, -4 }, { -40751, 10, -4 }, { -36124, 10, -4 } }, y { { -17423, 10, -4 }, { 20839, 10, -4 }, { -15029, 10, -4 }, { 19822, 10, -4 }, { 6228, 10, -4 }, { -3325, 10, -4 }, { -1242, 10, -4 }, { 4245, 10, -4 }, { 8019, 10, -4 }, { -4726, 10, -4 }, { 2531, 10, -4 }, { 7703, 10, -4 }, { -8073, 10, -4 }, { 2271, 10, -4 }, { -13506, 10, -4 }, { -8333, 10, -4 }, { 13921, 10, -4 }, { 11461, 10, -4 }, { -10813, 10, -4 }, { -8684, 10, -4 }, { -6055, 10, -4 }, { -9029, 10, -4 }, { 9353, 10, -4 }, { 12052, 10, -4 }, { 1183, 10, -4 }, { -9646, 10, -4 }, { -12185, 10, -4 }, { 6294, 10, -4 }, { -21759, 10, -4 } }, z { { 13038, 10, -4 }, { 16305, 10, -4 }, { 5815, 10, -4 }, { -10723, 10, -4 }, { -3429, 10, -4 }, { -2593, 10, -4 }, { -6935, 10, -4 }, { 478, 10, -4 }, { -7445, 10, -4 }, { 633, 10, -4 }, { -3849, 10, -4 }, { 6709, 10, -4 }, { -11415, 10, -4 }, { 97, 10, -2 }, { -8424, 10, -4 }, { 2134, 10, -4 }, { -10998, 10, -4 }, { 6131, 10, -4 }, { 5146, 10, -4 }, { -12103, 10, -4 }, { -16732, 10, -4 }, { 555, 10, -4 }, { 10141, 10, -4 }, { -7076, 10, -4 }, { 2762, 10, -4 }, { -9046, 10, -4 }, { -19701, 10, -4 }, { 17928, 10, -4 }, { -14412, 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 "01794CFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 286309, 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 { 15223, 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 { "100836 57 11240003360353122998", "12236239 1 18409452509330000733", "12251169 10 17988928885392070980", "12507560 40 16988297373299355893", "12596602 18 18341326722277096392", "12633257 1 16988284277912428154", "13288520 33 18186239528277524751", "13533116 47 18334577988345942368", "13551218 46 18411417272417176302", "13675066 3 16415195651332322844", "1420 369 18113898235108376946", "14341114 176 17917714621621502376", "14911166 2 12901542485860093951", "15880784 105 18260267426358086128", "17780758 139 18272363132142092706", "17870717 6 14490477456480488554", "1813 80 18187660093390818572", "187816 3 14056996148597416933", "19784866 240 17822016436374572863", "200 152 17531245058707035484", "20645477 56 15051727586980506164", "20645477 70 16877942754975287294", "20871999 31 13767920230502368463", "21637258 2 18261950851405895739", "21650355 55 17846217804125164837", "22224240 67 14692574329954672687", "22849339 104 12973901290033570448", "2297311 6 17488763240887896828", "23175994 123 16588309405632875589", "23198884 109 12973598924330506918", "23402539 116 18410291410678943629", "23402655 69 8502655900738556940", "26918003 58 18410296947398398059", "2748736 6 11022095558462858882", "2916195 48 12967126120968670478", "300161 21 8430314624411356724", "351380 3 18186799180202770170", "5104073 3 17702110377182119307", "559249 180 18261390031940674607", "59682541 52 12613294457477140352", "69474 34 16774080708713875921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32901, 10, -2 }, { 1339, 10, -2 }, { 179, 10, -2 }, { 129, 10, -2 }, { 1745, 10, -2 }, { 44, 10, -2 }, { 22, 10, -2 }, { -8, 10, 0 }, { 497, 10, -2 }, { -89, 10, -2 }, { 47, 10, -2 }, { -6, 10, -2 }, { 14, 10, -2 }, { -132, 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 { 636492, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2019, 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, 84, 90, 76, 85, 25, 38, 89, 12, 19, 83, 82, 48, 40, 50, 23, 87, 42, 93, 55, 18, 49, 43, 81, 28, 72, 21, 46, 71, 44, 69, 73, 34, 17, 57, 51, 88, 78, 80, 22, 75, 15, 68, 30, 32, 4, 16, 59, 67, 79, 45, 86, 56, 35, 61, 2, 5, 36, 77, 63, 91, 29, 62, 33, 14, 65, 10, 60, 20, 13, 7, 8, 39, 54, 3, 27, 6, 11, 37, 74, 53, 31, 70, 52, 26, 47, 9, 66, 41, 24, 92, 64, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.29", "10 0.29", "11 0.09", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "2 -0.18", "27 0.15", "28 0.15", "29 0.15", "3 -0.18", "4 -0.57", "7 0.06", "9 0.42" } }, { 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 4 acceptor", "4 5 6 7 8 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 2 } } }