PC-Compounds ::= { { id { id cid 69174164 }, 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 }, element { o, 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, 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, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 16, 4, 6, 36, 5, 6, 13, 17, 7, 8, 9, 10, 30, 11, 31, 12, 32, 33, 34, 35, 12, 37, 38, 14, 16, 15, 18, 19, 21, 20, 22, 24, 23, 39, 20, 40, 41, 25, 42, 26, 27, 25, 43, 28, 44, 45, 29, 46, 47, 48, 49, 29, 50, 51 }, order { double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 3, bottom 7, below 8, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 10, below 30, parity any, type tetrahedral }, planar { left 4, ltop -1, lbottom 2, right 13, rtop 14, rbottom 16, parity any, type planar } }, 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 }, conformers { { x { { 7619, 10, -4 }, { -1511, 10, -4 }, { -17066, 10, -4 }, { 8357, 10, -4 }, { -15546, 10, -4 }, { -1509, 10, -3 }, { -17364, 10, -4 }, { -25487, 10, -4 }, { -32139, 10, -4 }, { -10887, 10, -4 }, { -37626, 10, -4 }, { -41383, 10, -4 }, { 18274, 10, -4 }, { 30345, 10, -4 }, { 40648, 10, -4 }, { 17561, 10, -4 }, { -17518, 10, -4 }, { 31654, 10, -4 }, { 39624, 10, -4 }, { 28967, 10, -4 }, { 5218, 10, -3 }, { -30192, 10, -4 }, { 43192, 10, -4 }, { -6616, 10, -4 }, { 53437, 10, -4 }, { -31964, 10, -4 }, { -42021, 10, -4 }, { -8387, 10, -4 }, { -21061, 10, -4 }, { -13084, 10, -4 }, { -23124, 10, -4 }, { -35154, 10, -4 }, { -13889, 10, -4 }, { -13781, 10, -4 }, { 39, 10, -4 }, { -59, 10, -4 }, { -45002, 10, -4 }, { -51868, 10, -4 }, { 23795, 10, -4 }, { 47939, 10, -4 }, { 28425, 10, -4 }, { 60307, 10, -4 }, { 44171, 10, -4 }, { 3305, 10, -4 }, { 62404, 10, -4 }, { -41774, 10, -4 }, { -39928, 10, -4 }, { -44691, 10, -4 }, { -50787, 10, -4 }, { 103, 10, -4 }, { -22439, 10, -4 } }, y { { -11528, 10, -4 }, { -1746, 10, -3 }, { -1443, 10, -4 }, { -13497, 10, -4 }, { 6086, 10, -4 }, { -15579, 10, -4 }, { -24122, 10, -4 }, { -18565, 10, -4 }, { -26091, 10, -4 }, { -38058, 10, -4 }, { -23353, 10, -4 }, { -2568, 10, -3 }, { -8292, 10, -4 }, { -3179, 10, -4 }, { 2283, 10, -4 }, { -7371, 10, -4 }, { 19372, 10, -4 }, { -368, 10, -3 }, { 298, 10, -3 }, { -1457, 10, -4 }, { 7186, 10, -4 }, { 25179, 10, -4 }, { 1242, 10, -4 }, { 2677, 10, -3 }, { 6663, 10, -4 }, { 38383, 10, -4 }, { 17457, 10, -4 }, { 39974, 10, -4 }, { 4578, 10, -3 }, { -18689, 10, -4 }, { -1663, 10, -3 }, { -28128, 10, -4 }, { -43738, 10, -4 }, { -43917, 10, -4 }, { -37451, 10, -4 }, { -27235, 10, -4 }, { -25279, 10, -4 }, { -27311, 10, -4 }, { -7862, 10, -4 }, { 7312, 10, -4 }, { -832, 10, -4 }, { 11466, 10, -4 }, { 837, 10, -4 }, { 22342, 10, -4 }, { 10485, 10, -4 }, { 43053, 10, -4 }, { 12843, 10, -4 }, { 9663, 10, -4 }, { 23886, 10, -4 }, { 45733, 10, -4 }, { 5606, 10, -3 } }, z { { -24163, 10, -4 }, { -5196, 10, -4 }, { 3855, 10, -4 }, { 3024, 10, -4 }, { -5921, 10, -4 }, { -5, 10, -4 }, { 13019, 10, -4 }, { -10646, 10, -4 }, { 15915, 10, -4 }, { 1272, 10, -3 }, { -7518, 10, -4 }, { 6208, 10, -4 }, { -3369, 10, -4 }, { 3517, 10, -4 }, { -4304, 10, -4 }, { -18408, 10, -4 }, { -1799, 10, -4 }, { 17449, 10, -4 }, { -18898, 10, -4 }, { -25611, 10, -4 }, { 1989, 10, -4 }, { -2246, 10, -4 }, { 23572, 10, -4 }, { 278, 10, -3 }, { 15868, 10, -4 }, { 1887, 10, -4 }, { -7103, 10, -4 }, { 6915, 10, -4 }, { 6468, 10, -4 }, { 21564, 10, -4 }, { -21081, 10, -4 }, { 26148, 10, -4 }, { 3843, 10, -4 }, { 21528, 10, -4 }, { 1287, 10, -3 }, { -771, 10, -3 }, { -15228, 10, -4 }, { 843, 10, -3 }, { 23681, 10, -4 }, { -24377, 10, -4 }, { -36415, 10, -4 }, { -384, 10, -3 }, { 34383, 10, -4 }, { 3158, 10, -4 }, { 20657, 10, -4 }, { 1616, 10, -4 }, { -16812, 10, -4 }, { 106, 10, -4 }, { -8452, 10, -4 }, { 1048, 10, -3 }, { 969, 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 "041F839400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 956202, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "108634 29 18272369724758993524", "1100329 8 18409164433537689105", "11049842 53 18117856416870912702", "11578080 2 17703247134154115810", "11640471 11 17822867376675134452", "12128747 34 18198328564969624074", "12160290 23 18334867073830453101", "12553582 1 18265065802017388427", "12788726 201 18189066432781174851", "133893 2 17332797752726916279", "13583140 156 17988633078779757142", "13726171 33 18196115393860203464", "13965767 371 17607804998337186412", "14081887 123 18412546496137517356", "14468879 13 17917420978422226100", "14840074 17 17625816442014910720", "15684970 41 17761790854646962146", "17818456 19 18260819363630803826", "17974551 9 17909514335047574410", "1813 80 18127987505623473103", "19319366 153 17972863788904501023", "20600515 1 18189060965488371127", "20642791 105 18040424508706160583", "21033648 29 17917137382438280106", "21304303 282 18045757049811719813", "21591340 35 17263566500573216992", "22182313 1 17918000468721718884", "22956985 138 16890887575382783282", "23557571 272 18341058475251180134", "23558518 356 18191867829848775703", "238 59 16486399976907465844", "3052486 1 18335141985986547120", "3187 122 18341322392106633536", "4066623 53 17975108128190883327", "469060 322 18338252551721118643", "6004065 56 18124306371217853967", "7808743 9 18339372859723440284", "9658208 31 18126301739380890213", "9849439 229 18050004389773087137", "9981440 41 18128802076035412042" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57101, 10, -2 }, { 947, 10, -2 }, { 509, 10, -2 }, { 202, 10, -2 }, { 903, 10, -2 }, { 434, 10, -2 }, { -51, 10, -2 }, { 56, 10, -2 }, { 173, 10, -2 }, { -893, 10, -2 }, { 192, 10, -2 }, { 241, 10, -2 }, { -81, 10, -2 }, { 73, 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 { 1251788, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 183, 232, 237, 166, 221, 128, 171, 174, 229, 117, 160, 154, 200, 94, 198, 91, 224, 110, 239, 37, 176, 58, 186, 157, 197, 111, 59, 222, 206, 217, 56, 203, 104, 205, 184, 109, 27, 63, 231, 101, 164, 74, 103, 150, 219, 193, 204, 122, 144, 60, 191, 48, 180, 153, 97, 188, 168, 32, 162, 223, 116, 124, 123, 142, 152, 216, 46, 52, 81, 149, 202, 54, 70, 148, 155, 127, 177, 234, 66, 163, 133, 25, 161, 169, 125, 87, 21, 156, 134, 165, 79, 86, 131, 190, 178, 121, 118, 195, 208, 187, 73, 172, 43, 34, 201, 47, 132, 207, 51, 136, 235, 238, 115, 69, 130, 68, 211, 158, 100, 151, 143, 236, 120, 141, 135, 129, 179, 57, 35, 139, 53, 225, 14, 138, 213, 102, 29, 41, 175, 194, 170, 185, 114, 189, 8, 64, 242, 220, 55, 147, 71, 84, 209, 159, 72, 215, 18, 82, 196, 80, 218, 77, 9, 88, 65, 119, 76, 31, 99, 36, 108, 241, 210, 145, 173, 78, 137, 95, 181, 140, 167, 105, 12, 89, 107, 98, 92, 106, 49, 113, 182, 85, 62, 45, 228, 61, 38, 192, 227, 214, 7, 146, 1, 13, 42, 67, 230, 30, 44, 96, 33, 50, 26, 40, 199, 22, 93, 19, 233, 126, 6, 28, 23, 39, 240, 20, 90, 24, 11, 15, 212, 83, 16, 10, 75, 112, 5, 17, 3, 226, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "11 -0.15", "12 -0.15", "13 0.36", "14 0.09", "15 0.03", "16 0.56", "17 0.18", "18 -0.15", "19 -0.18", "2 -0.58", "20 -0.14", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.25", "31 0.15", "32 0.15", "36 0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.5", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.18", "50 0.15", "51 0.15", "6 0.65", "7 0.14", "8 -0.29", "9 -0.29" } }, { 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 { 44, 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 2 donor", "1 4 acceptor", "6 13 14 15 16 19 20 rings", "6 14 15 18 21 23 25 rings", "6 17 22 24 26 28 29 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }