PC-Compounds ::= { { id { id cid 20395 }, 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 }, element { o, o, o, n, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 6, 9, 12, 18, 18, 5, 7, 8, 6, 10, 28, 11, 29, 9, 30, 31, 12, 32, 33, 34, 35, 36, 37, 38, 13, 14, 39, 40, 16, 41, 17, 42, 18, 19, 21, 43, 20, 44, 20, 45, 22, 46, 47, 48, 23, 24, 49, 50, 51, 25, 52, 26, 53, 27, 54, 27, 55, 56 }, 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, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 10, below 28, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 18, top 19, bottom 21, below 43, 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, 55, 56 }, conformers { { x { { -40467, 10, -4 }, { 10147, 10, -4 }, { 24062, 10, -4 }, { -17433, 10, -4 }, { -22253, 10, -4 }, { -29479, 10, -4 }, { -28296, 10, -4 }, { -9401, 10, -4 }, { -35879, 10, -4 }, { -31077, 10, -4 }, { -3411, 10, -3 }, { 2057, 10, -4 }, { -25658, 10, -4 }, { -46813, 10, -4 }, { 28581, 10, -4 }, { -29911, 10, -4 }, { -51065, 10, -4 }, { 20998, 10, -4 }, { 18966, 10, -4 }, { -42613, 10, -4 }, { 41103, 10, -4 }, { 25335, 10, -4 }, { 52971, 10, -4 }, { 40234, 10, -4 }, { 64455, 10, -4 }, { 51718, 10, -4 }, { 63828, 10, -4 }, { -13728, 10, -4 }, { -22524, 10, -4 }, { -35218, 10, -4 }, { -24276, 10, -4 }, { -15372, 10, -4 }, { -5105, 10, -4 }, { -44652, 10, -4 }, { -29647, 10, -4 }, { -33241, 10, -4 }, { -26076, 10, -4 }, { -40627, 10, -4 }, { 8161, 10, -4 }, { -1214, 10, -4 }, { -15724, 10, -4 }, { -53556, 10, -4 }, { 31762, 10, -4 }, { -23327, 10, -4 }, { -60952, 10, -4 }, { 10334, 10, -4 }, { 14679, 10, -4 }, { -45923, 10, -4 }, { 29444, 10, -4 }, { 17785, 10, -4 }, { 33341, 10, -4 }, { 53549, 10, -4 }, { 30963, 10, -4 }, { 73882, 10, -4 }, { 51224, 10, -4 }, { 72766, 10, -4 } }, y { { 9966, 10, -4 }, { 18006, 10, -4 }, { 7532, 10, -4 }, { 22771, 10, -4 }, { 10122, 10, -4 }, { 2231, 10, -4 }, { 30591, 10, -4 }, { 30883, 10, -4 }, { 22146, 10, -4 }, { 12024, 10, -4 }, { -11579, 10, -4 }, { 22726, 10, -4 }, { -2256, 10, -3 }, { -13283, 10, -4 }, { 6042, 10, -4 }, { -35252, 10, -4 }, { -25976, 10, -4 }, { 10413, 10, -4 }, { -1411, 10, -4 }, { -3696, 10, -3 }, { -1828, 10, -4 }, { -4933, 10, -4 }, { 4977, 10, -4 }, { -15545, 10, -4 }, { -2238, 10, -4 }, { -2276, 10, -3 }, { -16106, 10, -4 }, { 3862, 10, -4 }, { 729, 10, -4 }, { 34149, 10, -4 }, { 39417, 10, -4 }, { 35256, 10, -4 }, { 39219, 10, -4 }, { 27627, 10, -4 }, { 19855, 10, -4 }, { 2398, 10, -4 }, { 18011, 10, -4 }, { 16832, 10, -4 }, { 29411, 10, -4 }, { 14516, 10, -4 }, { -21356, 10, -4 }, { -4873, 10, -4 }, { 15284, 10, -4 }, { -43804, 10, -4 }, { -27307, 10, -4 }, { 5008, 10, -4 }, { -10361, 10, -4 }, { -46842, 10, -4 }, { 3988, 10, -4 }, { -9183, 10, -4 }, { -12309, 10, -4 }, { 15774, 10, -4 }, { -21038, 10, -4 }, { 2943, 10, -4 }, { -33553, 10, -4 }, { -21722, 10, -4 } }, z { { -11226, 10, -4 }, { 3254, 10, -4 }, { 18328, 10, -4 }, { -904, 10, -4 }, { 5057, 10, -4 }, { -6186, 10, -4 }, { -6901, 10, -4 }, { 8172, 10, -4 }, { -17094, 10, -4 }, { 17539, 10, -4 }, { -1921, 10, -4 }, { 13947, 10, -4 }, { -3501, 10, -4 }, { 3579, 10, -4 }, { -5664, 10, -4 }, { 421, 10, -4 }, { 7501, 10, -4 }, { 6831, 10, -4 }, { -15143, 10, -4 }, { 5921, 10, -4 }, { -2116, 10, -4 }, { -28529, 10, -4 }, { -275, 10, -4 }, { -832, 10, -4 }, { 2982, 10, -4 }, { 2426, 10, -4 }, { 4333, 10, -4 }, { 792, 10, -3 }, { -14585, 10, -4 }, { 825, 10, -4 }, { -12015, 10, -4 }, { 16254, 10, -4 }, { 2468, 10, -4 }, { -20678, 10, -4 }, { -25826, 10, -4 }, { 2228, 10, -3 }, { 2521, 10, -3 }, { 15203, 10, -4 }, { 20154, 10, -4 }, { 20408, 10, -4 }, { -7743, 10, -4 }, { 494, 10, -3 }, { -10706, 10, -4 }, { -799, 10, -4 }, { 11795, 10, -4 }, { -17346, 10, -4 }, { -10493, 10, -4 }, { 898, 10, -3 }, { -33368, 10, -4 }, { -35226, 10, -4 }, { -27546, 10, -4 }, { -1279, 10, -4 }, { -1986, 10, -4 }, { 4478, 10, -4 }, { 3537, 10, -4 }, { 6885, 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 "00004FAB00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 658342, 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 { 35522, 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 { "11135609 12 18411135878553811832", "11796584 16 18263921047562396682", "11828532 37 17972884932591525995", "12166972 35 17822294638522939646", "12633257 1 16415197935431939606", "12712778 12 18337655430960696354", "12760667 363 18342454872551914839", "12990986 174 18411702105667415482", "13402501 40 18201721764567447695", "14251751 18 18334859441325648534", "14251757 5 18337665330543451659", "14251764 30 17898863597869482955", "14347332 77 18334574676303892315", "14866123 147 18413113840849804715", "14950920 106 16629966667304935627", "17627616 140 18043526114475249506", "1813 80 17899135198973991161", "20403669 9 18272658986395302447", "20775530 9 18266734865000009059", "21223535 225 15357960270786484351", "21796203 349 17417259873888186696", "22393880 68 18040986328730015040", "23466295 7 18409169939463677561", "23559900 14 18340753897719971440", "2838139 119 9079125431469837082", "329604 57 18410859905946840340", "439807 62 18334297603943090107", "44062 13 18334570235687113449", "484985 159 18341054038908698713", "5104073 3 18131631180142242512", "531348 171 17750788840418823576", "54583773 228 18409173234737470998", "5486654 36 18201727266631641985", "56633871 153 18197501933994313595", "6371380 46 18201153244627532649", "6431902 208 18412258450309542062", "70634741 139 18410296926319044612", "77296 10 18335421266752044932", "7970288 3 18265334100013686899", "9862886 166 18410570682711997152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53306, 10, -2 }, { 1412, 10, -2 }, { 416, 10, -2 }, { 16, 10, -1 }, { 1559, 10, -2 }, { 119, 10, -2 }, { 71, 10, -2 }, { 986, 10, -2 }, { -107, 10, -2 }, { -627, 10, -2 }, { -65, 10, -2 }, { 12, 10, -2 }, { -6, 10, -1 }, { 118, 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 { 1117959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2997, 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 { 5, 214, 262, 83, 226, 88, 189, 90, 49, 95, 52, 233, 70, 111, 237, 301, 184, 242, 19, 314, 2, 295, 30, 47, 33, 104, 79, 48, 127, 311, 174, 89, 312, 28, 275, 84, 291, 53, 101, 256, 302, 4, 303, 200, 165, 283, 206, 16, 252, 263, 195, 100, 106, 22, 276, 34, 224, 292, 156, 71, 72, 155, 150, 300, 158, 36, 299, 25, 212, 73, 230, 210, 15, 274, 137, 125, 29, 260, 87, 290, 17, 219, 318, 97, 173, 215, 145, 131, 94, 293, 154, 269, 218, 164, 249, 45, 7, 102, 146, 6, 280, 3, 209, 123, 135, 61, 305, 267, 43, 13, 278, 239, 175, 294, 228, 77, 109, 223, 92, 202, 199, 105, 134, 197, 191, 142, 59, 152, 255, 257, 298, 130, 266, 238, 37, 270, 136, 99, 307, 31, 151, 245, 80, 261, 198, 132, 35, 21, 289, 288, 306, 116, 93, 107, 8, 115, 192, 39, 187, 55, 96, 117, 227, 235, 217, 85, 282, 181, 236, 279, 168, 204, 284, 322, 160, 11, 162, 69, 185, 178, 186, 320, 188, 273, 216, 51, 167, 166, 68, 241, 296, 57, 26, 196, 66, 277, 148, 213, 82, 141, 86, 171, 163, 207, 42, 63, 317, 203, 313, 139, 243, 120, 234, 103, 54, 27, 259, 147, 169, 308, 201, 286, 177, 41, 110, 113, 247, 40, 229, 10, 246, 190, 220, 56, 58, 75, 208, 20, 225, 9, 309, 310, 50, 176, 76, 18, 179, 221, 129, 108, 244, 14, 124, 23, 140, 316, 38, 98, 319, 211, 1, 118, 32, 157, 159, 285, 265, 264, 161, 74, 78, 60, 253, 180, 268, 231, 12, 183, 133, 121, 194, 271, 240, 205, 65, 281, 304, 321, 122, 254, 128, 287, 153, 91, 81, 297, 251, 272, 62, 64, 222, 138, 232, 24, 149, 119, 182, 250, 44, 114, 193, 46, 144, 143, 126, 248, 315, 258, 170, 172, 67, 112 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.56", "11 -0.14", "12 0.28", "13 -0.15", "14 -0.15", "15 0.2", "16 -0.15", "17 -0.15", "18 0.66", "2 -0.43", "20 -0.15", "21 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "4 -0.81", "41 0.15", "42 0.15", "44 0.15", "45 0.15", "48 0.15", "5 0.27", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.42", "7 0.27", "8 0.27", "9 0.28" } }, { 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 { 92, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 cation", "6 1 4 5 6 7 9 rings", "6 11 13 14 16 17 20 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }