PC-Compounds ::= { { id { id cid 70176818 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 13, 17, 10, 11, 39, 13, 14, 42, 12, 44, 45, 17, 19, 50, 22, 32, 9, 11, 12, 33, 10, 34, 35, 13, 36, 37, 38, 40, 41, 15, 17, 43, 16, 46, 47, 18, 48, 49, 20, 21, 22, 23, 24, 51, 25, 52, 26, 28, 53, 27, 54, 27, 55, 29, 30, 56, 29, 57, 58, 31, 59, 32, 60, 61 }, order { double, double, 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, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 17, bottom 15, below 43, parity counterclockwise, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 27731, 10, -4 }, { -5417, 10, -4 }, { 49126, 10, -4 }, { 16887, 10, -4 }, { 78676, 10, -4 }, { -19159, 10, -4 }, { -41843, 10, -4 }, { 59369, 10, -4 }, { 4496, 10, -3 }, { 3876, 10, -3 }, { 58558, 10, -4 }, { 65047, 10, -4 }, { 27344, 10, -4 }, { 4772, 10, -4 }, { 6226, 10, -4 }, { 6952, 10, -4 }, { -7036, 10, -4 }, { 7051, 10, -4 }, { -32126, 10, -4 }, { 19161, 10, -4 }, { -4969, 10, -4 }, { -43314, 10, -4 }, { -33282, 10, -4 }, { 1925, 10, -3 }, { -4881, 10, -4 }, { -56016, 10, -4 }, { 7229, 10, -4 }, { -45825, 10, -4 }, { -57182, 10, -4 }, { -67282, 10, -4 }, { -65797, 10, -4 }, { -52971, 10, -4 }, { 65568, 10, -4 }, { 39779, 10, -4 }, { 44817, 10, -4 }, { 35302, 10, -4 }, { 54697, 10, -4 }, { 68243, 10, -4 }, { 45339, 10, -4 }, { 64939, 10, -4 }, { 58917, 10, -4 }, { 17723, 10, -4 }, { 3138, 10, -4 }, { 84581, 10, -4 }, { 82479, 10, -4 }, { 15173, 10, -4 }, { -223, 10, -3 }, { 15892, 10, -4 }, { -1511, 10, -4 }, { -18931, 10, -4 }, { 28588, 10, -4 }, { -14468, 10, -4 }, { -25045, 10, -4 }, { 28678, 10, -4 }, { -14241, 10, -4 }, { 7297, 10, -4 }, { -46785, 10, -4 }, { -66954, 10, -4 }, { -7728, 10, -3 }, { -74398, 10, -4 }, { -51193, 10, -4 } }, y { { -18603, 10, -4 }, { -19939, 10, -4 }, { -28719, 10, -4 }, { -14981, 10, -4 }, { 1815, 10, -4 }, { -9301, 10, -4 }, { 12, 10, -3 }, { -12807, 10, -4 }, { -14094, 10, -4 }, { -24676, 10, -4 }, { -17474, 10, -4 }, { 1205, 10, -4 }, { -19226, 10, -4 }, { -9114, 10, -4 }, { 6096, 10, -4 }, { 14361, 10, -4 }, { -13514, 10, -4 }, { 29317, 10, -4 }, { -11497, 10, -4 }, { 36081, 10, -4 }, { 36384, 10, -4 }, { -6674, 10, -4 }, { -18583, 10, -4 }, { 49912, 10, -4 }, { 50216, 10, -4 }, { -9134, 10, -4 }, { 5698, 10, -3 }, { -2097, 10, -3 }, { -16263, 10, -4 }, { -4278, 10, -4 }, { 2724, 10, -4 }, { 4635, 10, -4 }, { -19882, 10, -4 }, { -445, 10, -3 }, { -1728, 10, -3 }, { -33387, 10, -4 }, { -9626, 10, -4 }, { -20803, 10, -4 }, { -30933, 10, -4 }, { 4175, 10, -4 }, { 8453, 10, -4 }, { -15887, 10, -4 }, { -13451, 10, -4 }, { -4632, 10, -4 }, { 1113, 10, -3 }, { 8216, 10, -4 }, { 9805, 10, -4 }, { 11443, 10, -4 }, { 1181, 10, -3 }, { -4184, 10, -4 }, { 30677, 10, -4 }, { 31221, 10, -4 }, { -22557, 10, -4 }, { 55179, 10, -4 }, { 55718, 10, -4 }, { 67749, 10, -4 }, { -26467, 10, -4 }, { -18186, 10, -4 }, { -5929, 10, -4 }, { 6548, 10, -4 }, { 10037, 10, -4 } }, z { { -19922, 10, -4 }, { 14126, 10, -4 }, { -9278, 10, -4 }, { 357, 10, -4 }, { 985, 10, -4 }, { -1595, 10, -4 }, { -14642, 10, -4 }, { 4542, 10, -4 }, { 9418, 10, -4 }, { 332, 10, -4 }, { -9895, 10, -4 }, { 6014, 10, -4 }, { -7661, 10, -4 }, { -4898, 10, -4 }, { -6608, 10, -4 }, { 6353, 10, -4 }, { 3786, 10, -4 }, { 44, 10, -2 }, { 3626, 10, -4 }, { 2921, 10, -4 }, { 4076, 10, -4 }, { -311, 10, -3 }, { 1561, 10, -3 }, { 1118, 10, -4 }, { 2272, 10, -4 }, { 2511, 10, -4 }, { 794, 10, -4 }, { 21088, 10, -4 }, { 14563, 10, -4 }, { -4265, 10, -4 }, { -1615, 10, -3 }, { -20869, 10, -4 }, { 10246, 10, -4 }, { 8806, 10, -4 }, { 19902, 10, -4 }, { 5997, 10, -4 }, { -16511, 10, -4 }, { -13745, 10, -4 }, { -18463, 10, -4 }, { 16562, 10, -4 }, { 537, 10, -4 }, { 10445, 10, -4 }, { -14856, 10, -4 }, { 6223, 10, -4 }, { 2601, 10, -4 }, { -12617, 10, -4 }, { -12545, 10, -4 }, { 12019, 10, -4 }, { 12857, 10, -4 }, { -10383, 10, -4 }, { 3136, 10, -4 }, { 5192, 10, -4 }, { 21335, 10, -4 }, { -4, 10, -3 }, { 2012, 10, -4 }, { -614, 10, -4 }, { 30404, 10, -4 }, { 18939, 10, -4 }, { -315, 10, -4 }, { -21519, 10, -4 }, { -3011, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042ED03200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 836706, 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 { 66004, 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 { "102385 1 17835239321839855298", "10290309 65 17688875654112943569", "10815517 723 18056771918797594225", "11488393 25 18264777729928973041", "12516196 113 18410857646393778614", "12717326 135 16662861736020294237", "12788726 201 18118397354451952898", "13383668 251 18195238039304303011", "13540713 4 18042405914996797131", "13590594 115 18340770351755038681", "13782708 43 18042133214327581955", "14556957 393 18121246236888280700", "14840074 17 17775563139579763414", "15081414 286 18339644541710200128", "15160629 57 18192723460559456500", "15183329 4 16515691009083625623", "15198563 99 18267871575445421148", "15351339 4 17897150335372195795", "15419008 47 18113615681678137765", "15775530 1 17538306306885437451", "15927050 60 17620200171338119676", "17899979 19 18339081601148826384", "17980427 23 17917163723114023483", "20238998 120 18413387622892021024", "21703447 108 18125156035960821930", "23559900 14 18408317813815731795", "23576562 1 18341039831173000543", "24771293 8 18131353025064221474", "24771750 20 17974864070336654972", "394071 54 18202286944057113282", "4408954 87 16837999464475933593", "513202 73 17842562842464556934", "5969126 39 18199464372885528854", "6004065 56 18411697724896147879", "613672 6 18412269402027968359" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6219, 10, -1 }, { 1701, 10, -2 }, { 61, 10, -1 }, { 152, 10, -2 }, { 163, 10, -2 }, { 1412, 10, -2 }, { -18, 10, -2 }, { -1323, 10, -2 }, { -216, 10, -2 }, { 534, 10, -2 }, { 103, 10, -2 }, { -203, 10, -2 }, { -9, 10, -1 }, { 274, 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 { 1335213, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3422, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 125, 158, 15, 113, 147, 55, 175, 176, 146, 90, 63, 53, 129, 88, 126, 93, 115, 155, 161, 82, 26, 32, 64, 111, 8, 187, 38, 35, 144, 71, 163, 154, 148, 118, 104, 50, 160, 48, 150, 159, 80, 165, 117, 79, 17, 107, 27, 96, 78, 123, 47, 185, 103, 22, 76, 108, 18, 70, 99, 83, 166, 180, 68, 66, 132, 127, 137, 183, 102, 112, 85, 135, 178, 44, 106, 169, 182, 51, 142, 116, 134, 60, 37, 58, 41, 54, 141, 57, 69, 130, 109, 91, 10, 31, 164, 40, 24, 188, 100, 179, 16, 128, 186, 157, 122, 74, 52, 143, 77, 25, 84, 87, 75, 120, 29, 171, 162, 62, 133, 152, 94, 189, 33, 11, 149, 5, 45, 65, 21, 92, 167, 59, 151, 101, 39, 139, 184, 81, 140, 19, 12, 153, 46, 23, 177, 170, 43, 72, 34, 136, 173, 89, 2, 28, 98, 14, 110, 4, 168, 61, 172, 114, 86, 56, 145, 30, 121, 124, 67, 13, 6, 7, 131, 97, 174, 9, 181, 156, 73, 36, 3, 105, 138, 42, 119, 49, 20, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.33", "11 0.27", "12 0.27", "13 0.57", "14 0.36", "16 0.14", "17 0.57", "18 -0.14", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.31", "23 -0.15", "24 -0.15", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.9", "30 -0.15", "31 -0.15", "32 0.16", "39 0.36", "4 -0.73", "42 0.37", "44 0.36", "45 0.36", "5 -0.99", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "7 -0.62" } }, { 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 3 8 9 10 11 rings", "6 18 20 21 24 25 27 rings", "6 19 22 23 26 28 29 rings", "6 7 22 26 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }