PC-Compounds ::= { { id { id cid 5172669 }, 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 }, element { s, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 16, 17, 17, 17 }, aid2 { 14, 16, 11, 15, 9, 11, 27, 6, 11, 29, 15, 30, 8, 9, 18, 19, 10, 20, 21, 22, 23, 24, 25, 26, 13, 15, 16, 14, 28, 17, 31, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 48236, 10, -4 }, { -34709, 10, -4 }, { 13441, 10, -4 }, { -22652, 10, -4 }, { -8984, 10, -4 }, { 2016, 10, -4 }, { -41378, 10, -4 }, { -32446, 10, -4 }, { -34628, 10, -4 }, { -3965, 10, -3 }, { -21726, 10, -4 }, { 24377, 10, -4 }, { 23307, 10, -4 }, { 35683, 10, -4 }, { 12986, 10, -4 }, { 37121, 10, -4 }, { 39007, 10, -4 }, { -50608, 10, -4 }, { -44308, 10, -4 }, { -29353, 10, -4 }, { -23336, 10, -4 }, { -41615, 10, -4 }, { -31748, 10, -4 }, { -42609, 10, -4 }, { -33101, 10, -4 }, { -48642, 10, -4 }, { -14109, 10, -4 }, { 14137, 10, -4 }, { -7245, 10, -4 }, { 2125, 10, -4 }, { 40667, 10, -4 }, { 43879, 10, -4 }, { 457, 10, -2 }, { 29991, 10, -4 } }, y { { 4164, 10, -4 }, { -25663, 10, -4 }, { -2206, 10, -3 }, { -2079, 10, -4 }, { -1964, 10, -3 }, { -11516, 10, -4 }, { 11646, 10, -4 }, { 22122, 10, -4 }, { 4934, 10, -4 }, { 29064, 10, -4 }, { -15209, 10, -4 }, { -4494, 10, -4 }, { 8371, 10, -4 }, { 14309, 10, -4 }, { -13426, 10, -4 }, { -8221, 10, -4 }, { 27697, 10, -4 }, { 16447, 10, -4 }, { 4137, 10, -4 }, { 29625, 10, -4 }, { 17438, 10, -4 }, { -19, 10, -2 }, { 12478, 10, -4 }, { 21871, 10, -4 }, { 36508, 10, -4 }, { 34196, 10, -4 }, { 3365, 10, -4 }, { 13281, 10, -4 }, { -2908, 10, -3 }, { -5403, 10, -4 }, { -17478, 10, -4 }, { 33859, 10, -4 }, { 26929, 10, -4 }, { 32991, 10, -4 } }, z { { 1481, 10, -4 }, { -2474, 10, -4 }, { 13821, 10, -4 }, { -9088, 10, -4 }, { -1576, 10, -4 }, { -3185, 10, -4 }, { -893, 10, -4 }, { 5793, 10, -4 }, { -12807, 10, -4 }, { 17246, 10, -4 }, { -454, 10, -3 }, { 252, 10, -3 }, { -308, 10, -3 }, { -4236, 10, -4 }, { 5063, 10, -4 }, { 5522, 10, -4 }, { -9568, 10, -4 }, { -437, 10, -3 }, { 6536, 10, -4 }, { -1577, 10, -4 }, { 9689, 10, -4 }, { -17733, 10, -4 }, { -20214, 10, -4 }, { 2495, 10, -3 }, { 21884, 10, -4 }, { 13692, 10, -4 }, { -9365, 10, -4 }, { -6096, 10, -4 }, { 1719, 10, -4 }, { -11273, 10, -4 }, { 9842, 10, -4 }, { -1936, 10, -4 }, { -18203, 10, -4 }, { -12833, 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 "004EEDBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 203155, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 37091, 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 { "10906281 52 18260838107790748994", "11615756 256 18410293622581975732", "12390115 104 18189067545705238452", "12633257 1 18261100829980019612", "12788726 201 18270663364792272487", "13257819 101 16269921655257358482", "14123250 116 18410577305572907185", "14123260 362 18271807900049768785", "14251764 38 17987784345670737864", "15196674 1 18261385715218818252", "15342168 16 18268433426293175133", "17357779 13 13901902284893346403", "1741750 31 18341890771157017431", "17834072 32 18194961838589817869", "18186145 218 18186791505143561742", "18785283 64 17982179916071575279", "22182937 141 18335144223537849515", "22849341 161 17758391881816053314", "23402655 69 18411135870717835358", "235170 7 16629967753773321340", "23557571 272 18270402814320929271", "38570 142 18116742701712085124", "474 4 18187080659126009080", "5048184 11 18270122297232864105", "5104073 3 18260537953283817978", "633830 44 18334852849004692614", "8199 26 18410856572556573941" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33674, 10, -2 }, { 1055, 10, -2 }, { 34, 10, -1 }, { 117, 10, -2 }, { 19, 10, -1 }, { 1, 10, 0 }, { 19, 10, -2 }, { 575, 10, -2 }, { -1, 10, -1 }, { -292, 10, -2 }, { 77, 10, -2 }, { -65, 10, -2 }, { 47, 10, -2 }, { -263, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 648616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2074, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 187, 64, 240, 151, 111, 171, 186, 82, 162, 103, 85, 179, 115, 172, 10, 239, 228, 93, 246, 220, 208, 148, 203, 249, 75, 244, 123, 94, 173, 91, 190, 223, 147, 113, 169, 128, 236, 217, 129, 45, 133, 137, 164, 180, 135, 226, 181, 104, 84, 86, 155, 174, 145, 175, 248, 21, 204, 182, 219, 38, 46, 141, 152, 66, 213, 127, 41, 47, 178, 206, 11, 160, 69, 70, 72, 247, 161, 221, 12, 168, 132, 98, 53, 43, 184, 183, 218, 112, 25, 215, 138, 188, 106, 56, 196, 125, 202, 210, 200, 232, 243, 198, 154, 222, 142, 185, 9, 158, 22, 116, 165, 140, 119, 124, 211, 16, 120, 44, 234, 242, 153, 197, 50, 35, 207, 63, 102, 109, 52, 62, 31, 26, 225, 51, 80, 241, 58, 81, 67, 76, 201, 189, 144, 4, 237, 13, 229, 83, 209, 230, 118, 71, 24, 29, 194, 48, 136, 89, 96, 195, 59, 114, 92, 231, 36, 170, 77, 245, 143, 122, 105, 8, 130, 40, 121, 65, 61, 139, 99, 7, 233, 199, 6, 212, 54, 18, 17, 216, 42, 15, 95, 30, 191, 131, 49, 157, 28, 79, 150, 134, 32, 177, 74, 238, 163, 88, 97, 126, 100, 55, 108, 193, 110, 57, 166, 60, 37, 87, 214, 205, 159, 20, 167, 78, 5, 14, 192, 107, 149, 176, 34, 2, 27, 101, 227, 224, 68, 33, 73, 19, 39, 146, 156, 235, 23, 3, 117 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.08", "11 0.5", "12 -0.09", "13 -0.15", "14 -0.14", "15 0.72", "16 -0.11", "17 0.18", "2 -0.38", "27 0.37", "28 0.15", "29 0.37", "3 -0.57", "30 0.37", "31 0.15", "4 -0.73", "5 -0.43", "6 -0.43", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 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 { "7", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "5 1 12 13 14 16 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }