PC-Compounds ::= { { id { id cid 85781 }, 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 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 12, 20, 13, 20, 20, 6, 8, 12, 21, 7, 9, 13, 22, 10, 23, 24, 11, 25, 26, 16, 27, 28, 17, 29, 30, 14, 31, 32, 15, 33, 34, 35, 36, 37, 38, 18, 39, 40, 19, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { 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, 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, single } }, stereo { tetrahedral { center 4, above 6, top 8, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 5, above 7, top 9, bottom 13, below 22, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -1111, 10, -3 }, { 11027, 10, -4 }, { 4, 10, -4 }, { -35157, 10, -4 }, { 35165, 10, -4 }, { -48496, 10, -4 }, { 48501, 10, -4 }, { -34997, 10, -4 }, { 35017, 10, -4 }, { -60525, 10, -4 }, { 60528, 10, -4 }, { -23607, 10, -4 }, { 23614, 10, -4 }, { -7373, 10, -3 }, { 73732, 10, -4 }, { -3744, 10, -3 }, { 37471, 10, -4 }, { -8575, 10, -3 }, { 85751, 10, -4 }, { 4, 10, -4 }, { -33564, 10, -4 }, { 33561, 10, -4 }, { -5035, 10, -3 }, { -47678, 10, -4 }, { 50363, 10, -4 }, { 47674, 10, -4 }, { -25302, 10, -4 }, { -42407, 10, -4 }, { 25322, 10, -4 }, { 42425, 10, -4 }, { -58785, 10, -4 }, { -61592, 10, -4 }, { 58781, 10, -4 }, { 61604, 10, -4 }, { -24237, 10, -4 }, { -24197, 10, -4 }, { 24216, 10, -4 }, { 24162, 10, -4 }, { -75423, 10, -4 }, { -73007, 10, -4 }, { 75432, 10, -4 }, { 73, 10, -1 }, { -37084, 10, -4 }, { -47277, 10, -4 }, { -2982, 10, -3 }, { 37122, 10, -4 }, { 47308, 10, -4 }, { 29853, 10, -4 }, { -87017, 10, -4 }, { -84573, 10, -4 }, { -94884, 10, -4 }, { 87026, 10, -4 }, { 84567, 10, -4 }, { 94883, 10, -4 } }, y { { -8, 10, -4 }, { -22, 10, -4 }, { -44, 10, -4 }, { 22, 10, -4 }, { -22, 10, -4 }, { -2223, 10, -4 }, { 2218, 10, -4 }, { 12539, 10, -4 }, { -12516, 10, -4 }, { -3852, 10, -4 }, { 3882, 10, -4 }, { -2, 10, -4 }, { -32, 10, -4 }, { -5905, 10, -4 }, { 5928, 10, -4 }, { 25747, 10, -4 }, { -25739, 10, -4 }, { -7272, 10, -4 }, { 7329, 10, -4 }, { -3, 10, -3 }, { -8557, 10, -4 }, { 8572, 10, -4 }, { 6024, 10, -4 }, { -11293, 10, -4 }, { -6044, 10, -4 }, { 11272, 10, -4 }, { 13142, 10, -4 }, { 11424, 10, -4 }, { -13115, 10, -4 }, { -11375, 10, -4 }, { -1235, 10, -3 }, { 5041, 10, -4 }, { 12395, 10, -4 }, { -4994, 10, -4 }, { 8664, 10, -4 }, { -9076, 10, -4 }, { -8722, 10, -4 }, { 9036, 10, -4 }, { 2549, 10, -4 }, { -1489, 10, -3 }, { -254, 10, -3 }, { 14897, 10, -4 }, { 33986, 10, -4 }, { 25986, 10, -4 }, { 27706, 10, -4 }, { -33961, 10, -4 }, { -25982, 10, -4 }, { -27723, 10, -4 }, { 1714, 10, -4 }, { -1585, 10, -3 }, { -8733, 10, -4 }, { -1642, 10, -4 }, { 15923, 10, -4 }, { 8783, 10, -4 } }, z { { 644, 10, -4 }, { 595, 10, -4 }, { 20839, 10, -4 }, { -274, 10, -3 }, { -2739, 10, -4 }, { 469, 10, -3 }, { 4697, 10, -4 }, { -11801, 10, -4 }, { -1183, 10, -3 }, { -4659, 10, -4 }, { -4648, 10, -4 }, { 7409, 10, -4 }, { 7409, 10, -4 }, { 2815, 10, -4 }, { 2831, 10, -4 }, { -4634, 10, -4 }, { -4694, 10, -4 }, { -6404, 10, -4 }, { -6383, 10, -4 }, { 8602, 10, -4 }, { -9427, 10, -4 }, { -9404, 10, -4 }, { 11675, 10, -4 }, { 1082, 10, -3 }, { 11662, 10, -4 }, { 1085, 10, -3 }, { -16902, 10, -4 }, { -19796, 10, -4 }, { -16932, 10, -4 }, { -19822, 10, -4 }, { -1137, 10, -3 }, { -10964, 10, -4 }, { -11339, 10, -4 }, { -10974, 10, -4 }, { 14088, 10, -4 }, { 1355, 10, -3 }, { 14058, 10, -4 }, { 13561, 10, -4 }, { 959, 10, -3 }, { 9057, 10, -4 }, { 9587, 10, -4 }, { 9096, 10, -4 }, { -1184, 10, -3 }, { 138, 10, -4 }, { 2959, 10, -4 }, { -1192, 10, -3 }, { 76, 10, -4 }, { 2895, 10, -4 }, { -12524, 10, -4 }, { -13099, 10, -4 }, { -556, 10, -4 }, { -12525, 10, -4 }, { -13057, 10, -4 }, { -53, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00014F1500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 175286, 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 { 30456, 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 { "10299344 5 16056882437615683047", "11315181 36 17022625286619257081", "12916748 109 18259984851495135899", "13073987 5 18338517430495608865", "13968360 50 18271808996121647478", "14118638 360 18410573942201778187", "14123256 10 18410855473013070262", "14251764 18 18410573976566804528", "14251764 46 18131351925658068872", "15461852 350 16732993054258304026", "15537594 2 15626220199841328949", "18335252 98 18411984659087066863", "20281389 69 15647049378974082932", "20645477 70 18058736797489241502", "21150785 3 18410855473013063695", "21267235 1 15770060544517626491", "21403212 168 13262391176968129448", "22224240 67 18411980291648580810", "23035841 295 13758356674253731996", "23521765 1 18341895207525548097", "23559900 14 10159689188407673470", "246663 6 15913332411396092039", "33684 2 18060701697702834570", "351380 3 15769773546044167751", "3545911 37 18273214209876358570", "4325135 7 18410856576819659108", "8209 1 16805038531939924736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39398, 10, -2 }, { 2496, 10, -2 }, { 157, 10, -2 }, { 113, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 22, 10, -2 }, { 3, 10, -2 }, { -526, 10, -2 }, { 1, 10, -2 }, { -53, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 66, 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 { 726357, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2489, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 3, 98, 52, 57, 100, 55, 46, 7, 42, 54, 86, 83, 26, 116, 72, 112, 91, 8, 89, 33, 63, 114, 102, 68, 94, 20, 29, 117, 38, 18, 69, 115, 85, 28, 67, 88, 19, 80, 45, 24, 74, 31, 76, 39, 17, 49, 22, 96, 108, 16, 61, 53, 105, 106, 59, 84, 32, 65, 48, 82, 92, 37, 47, 60, 15, 103, 14, 4, 11, 23, 75, 93, 12, 58, 27, 66, 13, 21, 101, 70, 6, 81, 109, 44, 36, 35, 104, 64, 34, 41, 107, 113, 43, 25, 73, 51, 30, 50, 5, 78, 40, 2, 62, 71, 95, 111, 110, 10, 56, 77, 87, 99, 9, 90, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.43", "12 0.28", "13 0.28", "2 -0.43", "20 0.87", "3 -0.57" } }, { 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 { 14, 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 { "6", "1 16 hydrophobe", "1 17 hydrophobe", "1 18 hydrophobe", "1 19 hydrophobe", "5 4 6 8 10 14 hydrophobe", "5 5 7 9 11 15 hydrophobe" } } }, count { heavy-atom 20, 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 1 } } }