PC-Compounds ::= { { id { id cid 54639479 }, 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, 62, 63, 64 }, element { f, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 27, 9, 11, 14, 48, 16, 17, 10, 17, 46, 16, 18, 47, 17, 20, 51, 10, 14, 37, 12, 38, 13, 15, 39, 13, 40, 41, 44, 45, 16, 42, 43, 19, 49, 50, 21, 22, 27, 28, 24, 52, 25, 53, 24, 25, 26, 54, 55, 29, 30, 31, 32, 56, 34, 57, 35, 58, 33, 59, 33, 60, 61, 36, 62, 36, 63, 64 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 14, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 12, bottom 9, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 15, below 39, parity clockwise, 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, 62, 63, 64 }, conformers { { x { { -8786, 10, -4 }, { 45555, 10, -4 }, { 5772, 10, -3 }, { 37871, 10, -4 }, { -1139, 10, -4 }, { 1763, 10, -3 }, { 26872, 10, -4 }, { -826, 10, -4 }, { 40792, 10, -4 }, { 2575, 10, -3 }, { 4507, 10, -3 }, { 22942, 10, -4 }, { 31885, 10, -4 }, { 4406, 10, -3 }, { 47744, 10, -4 }, { 37185, 10, -4 }, { 4518, 10, -4 }, { 15458, 10, -4 }, { 2553, 10, -4 }, { -13718, 10, -4 }, { -2836, 10, -4 }, { -4044, 10, -4 }, { -2142, 10, -3 }, { -14823, 10, -4 }, { -1603, 10, -3 }, { -33857, 10, -4 }, { -17393, 10, -4 }, { -22759, 10, -4 }, { -45993, 10, -4 }, { -33713, 10, -4 }, { -30108, 10, -4 }, { -35475, 10, -4 }, { -39151, 10, -4 }, { -57987, 10, -4 }, { -45705, 10, -4 }, { -57842, 10, -4 }, { 4629, 10, -3 }, { 22693, 10, -4 }, { 53117, 10, -4 }, { 13553, 10, -4 }, { 29718, 10, -4 }, { 48559, 10, -4 }, { 57327, 10, -4 }, { 38154, 10, -4 }, { 424, 10, -2 }, { 2127, 10, -3 }, { 27375, 10, -4 }, { 59562, 10, -4 }, { 15393, 10, -4 }, { 16623, 10, -4 }, { 52, 10, -2 }, { 2216, 10, -4 }, { 45, 10, -4 }, { -18887, 10, -4 }, { -21124, 10, -4 }, { -20671, 10, -4 }, { -46286, 10, -4 }, { -24339, 10, -4 }, { -32967, 10, -4 }, { -42528, 10, -4 }, { -49053, 10, -4 }, { -67437, 10, -4 }, { -45594, 10, -4 }, { -67179, 10, -4 } }, y { { -30863, 10, -4 }, { -2245, 10, -4 }, { -27444, 10, -4 }, { 7811, 10, -4 }, { -17703, 10, -4 }, { -13379, 10, -4 }, { 26183, 10, -4 }, { -22481, 10, -4 }, { -10596, 10, -4 }, { -8055, 10, -4 }, { 11727, 10, -4 }, { 6654, 10, -4 }, { 15719, 10, -4 }, { -25076, 10, -4 }, { 19474, 10, -4 }, { 16947, 10, -4 }, { -17902, 10, -4 }, { 2611, 10, -3 }, { 24372, 10, -4 }, { -27816, 10, -4 }, { 35045, 10, -4 }, { 12085, 10, -4 }, { 21139, 10, -4 }, { 33428, 10, -4 }, { 10469, 10, -4 }, { 19465, 10, -4 }, { -31929, 10, -4 }, { -28976, 10, -4 }, { 22147, 10, -4 }, { 15171, 10, -4 }, { -37202, 10, -4 }, { -34249, 10, -4 }, { -38361, 10, -4 }, { 20534, 10, -4 }, { 13558, 10, -4 }, { 16239, 10, -4 }, { -7848, 10, -4 }, { -12813, 10, -4 }, { 13821, 10, -4 }, { 9953, 10, -4 }, { 26286, 10, -4 }, { 30226, 10, -4 }, { 16329, 10, -4 }, { -31984, 10, -4 }, { -27192, 10, -4 }, { -1299, 10, -3 }, { 33611, 10, -4 }, { -36729, 10, -4 }, { 35713, 10, -4 }, { 18339, 10, -4 }, { -21952, 10, -4 }, { 44664, 10, -4 }, { 3694, 10, -4 }, { 41849, 10, -4 }, { 882, 10, -4 }, { -26002, 10, -4 }, { 25501, 10, -4 }, { 13024, 10, -4 }, { -40401, 10, -4 }, { -35147, 10, -4 }, { -42463, 10, -4 }, { 22621, 10, -4 }, { 10209, 10, -4 }, { 14981, 10, -4 } }, z { { 28693, 10, -4 }, { -4802, 10, -4 }, { -14886, 10, -4 }, { 23462, 10, -4 }, { -19643, 10, -4 }, { -6854, 10, -4 }, { 14431, 10, -4 }, { 3339, 10, -4 }, { -15428, 10, -4 }, { -1753, 10, -3 }, { -8134, 10, -4 }, { -18402, 10, -4 }, { -14231, 10, -4 }, { -11982, 10, -4 }, { 471, 10, -3 }, { 15285, 10, -4 }, { -8737, 10, -4 }, { 23293, 10, -4 }, { 15819, 10, -4 }, { 5657, 10, -4 }, { 8634, 10, -4 }, { 16059, 10, -4 }, { 1926, 10, -4 }, { 1687, 10, -4 }, { 9112, 10, -4 }, { -5274, 10, -4 }, { 18468, 10, -4 }, { -4901, 10, -4 }, { 1057, 10, -4 }, { -18544, 10, -4 }, { 20721, 10, -4 }, { -2649, 10, -4 }, { 10163, 10, -4 }, { -5882, 10, -4 }, { -25484, 10, -4 }, { -19153, 10, -4 }, { -24548, 10, -4 }, { -26927, 10, -4 }, { -15286, 10, -4 }, { -22749, 10, -4 }, { -15501, 10, -4 }, { 2699, 10, -4 }, { 9035, 10, -4 }, { -18082, 10, -4 }, { -1371, 10, -4 }, { 2621, 10, -4 }, { 7521, 10, -4 }, { -12659, 10, -4 }, { 28579, 10, -4 }, { 3093, 10, -3 }, { 11514, 10, -4 }, { 8372, 10, -4 }, { 21623, 10, -4 }, { -3867, 10, -4 }, { 9469, 10, -4 }, { -15079, 10, -4 }, { 11397, 10, -4 }, { -23624, 10, -4 }, { 30697, 10, -4 }, { -10861, 10, -4 }, { 11919, 10, -4 }, { -954, 10, -4 }, { -35815, 10, -4 }, { -24555, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341BB7700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 855545, 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 { 60952, 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 { "11136257 40 17841432841977035723", "12156800 1 18190439718931150507", "12293681 25 18272931643761846128", "12422481 6 18054529155636875595", "12788726 201 17753619232129722498", "13617811 41 18261662711252567357", "13726171 33 18193286418655075416", "144659 39 17894631469954965249", "19319366 153 18192140500748814687", "20764821 26 17914331526889489340", "20775438 99 18057861637414190359", "22182313 1 18129660953393202329", "4066623 53 17829597707030770479", "437795 51 18343585123571942661", "463206 1 18201159849527435052", "508706 21 18336259167420878951", "6376802 137 16843316784443429402", "66674814 147 18121507860352198324", "6669772 16 18338780252508481272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69517, 10, -2 }, { 1134, 10, -2 }, { 581, 10, -2 }, { 26, 10, -1 }, { 162, 10, -2 }, { 402, 10, -2 }, { -4, 10, -1 }, { -176, 10, -2 }, { 547, 10, -2 }, { -469, 10, -2 }, { -253, 10, -2 }, { 8, 10, -2 }, { 21, 10, -2 }, { 488, 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 { 149388, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 105, 6, 20, 46, 95, 112, 106, 33, 85, 83, 82, 25, 32, 79, 63, 45, 43, 53, 55, 9, 81, 104, 50, 87, 64, 54, 10, 2, 113, 78, 42, 51, 65, 109, 115, 103, 24, 99, 3, 94, 74, 29, 92, 90, 44, 41, 66, 80, 75, 36, 23, 107, 86, 62, 35, 88, 73, 4, 114, 34, 40, 91, 37, 13, 110, 67, 17, 31, 27, 68, 47, 21, 72, 28, 56, 98, 38, 15, 12, 59, 96, 19, 89, 60, 71, 11, 16, 30, 77, 7, 108, 61, 69, 14, 22, 111, 49, 57, 48, 52, 76, 26, 58, 101, 18, 70, 97, 39, 5, 8, 84, 100, 102, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.19", "10 0.44", "11 0.42", "12 -0.29", "13 -0.29", "14 0.28", "15 0.06", "16 0.57", "17 0.69", "18 0.44", "19 -0.14", "2 -0.56", "20 0.12", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.57", "40 0.15", "41 0.15", "46 0.37", "47 0.37", "48 0.4", "5 -0.57", "51 0.37", "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 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.73", "8 -0.55", "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 { 118, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 19 21 22 23 24 25 rings", "6 2 9 10 11 12 13 rings", "6 20 27 28 31 32 33 rings", "6 26 29 30 34 35 36 rings" } } }, count { heavy-atom 36, 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 } } }