PC-Compounds ::= { { id { id cid 3289 }, 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 }, element { s, s, p, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 3, 6, 3, 7, 4, 5, 12, 8, 14, 15, 9, 16, 17, 10, 18, 19, 11, 20, 21, 22, 23, 24, 25, 26, 27, 13, 28, 29, 30, 31, 32 }, order { single, 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 } }, 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 }, conformers { { x { { -17223, 10, -4 }, { 17203, 10, -4 }, { -9, 10, -4 }, { 26, 10, -4 }, { 13, 10, -4 }, { -31137, 10, -4 }, { 31113, 10, -4 }, { -44344, 10, -4 }, { 4432, 10, -3 }, { -56181, 10, -4 }, { 56154, 10, -4 }, { 13, 10, -4 }, { 5, 10, -3 }, { -30287, 10, -4 }, { -30519, 10, -4 }, { 30495, 10, -4 }, { 30265, 10, -4 }, { -44929, 10, -4 }, { -45148, 10, -4 }, { 45144, 10, -4 }, { 44888, 10, -4 }, { -56155, 10, -4 }, { -6558, 10, -3 }, { -55939, 10, -4 }, { 55891, 10, -4 }, { 65555, 10, -4 }, { 56147, 10, -4 }, { 8889, 10, -4 }, { -8899, 10, -4 }, { 41, 10, -4 }, { 8867, 10, -4 }, { -8727, 10, -4 } }, y { { -9075, 10, -4 }, { -9088, 10, -4 }, { -4114, 10, -4 }, { 11813, 10, -4 }, { -12133, 10, -4 }, { -477, 10, -3 }, { -4762, 10, -4 }, { -7909, 10, -4 }, { -7905, 10, -4 }, { -4287, 10, -4 }, { -4342, 10, -4 }, { 21329, 10, -4 }, { 35244, 10, -4 }, { -10408, 10, -4 }, { 5888, 10, -4 }, { 5897, 10, -4 }, { -10392, 10, -4 }, { -18581, 10, -4 }, { -2316, 10, -4 }, { -2282, 10, -4 }, { -1857, 10, -3 }, { 6392, 10, -4 }, { -6595, 10, -4 }, { -9931, 10, -4 }, { -10021, 10, -4 }, { -6648, 10, -4 }, { 6328, 10, -4 }, { 19952, 10, -4 }, { 19978, 10, -4 }, { 42858, 10, -4 }, { 36702, 10, -4 }, { 36728, 10, -4 } }, z { { 9001, 10, -4 }, { 9011, 10, -4 }, { -2094, 10, -4 }, { -5433, 10, -4 }, { -14878, 10, -4 }, { -1641, 10, -4 }, { -1624, 10, -4 }, { 53, 10, -2 }, { 5313, 10, -4 }, { -3551, 10, -4 }, { -3565, 10, -4 }, { 5061, 10, -4 }, { -899, 10, -4 }, { -10986, 10, -4 }, { -4069, 10, -4 }, { -4042, 10, -4 }, { -10975, 10, -4 }, { 776, 10, -3 }, { 14701, 10, -4 }, { 14694, 10, -4 }, { 7809, 10, -4 }, { -596, 10, -3 }, { 156, 10, -3 }, { -12928, 10, -4 }, { -1292, 10, -3 }, { 1545, 10, -4 }, { -6015, 10, -4 }, { 113, 10, -2 }, { 11252, 10, -4 }, { 695, 10, -3 }, { -7229, 10, -4 }, { -7275, 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 "00000CD900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -35911, 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 { 10149, 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 { "10756046 70 17986668366821103549", "10922049 32 10592044656597580545", "124424 183 18259988193180386219", "14993402 34 18343302591115476727", "15048467 5 17167580488002781023", "17834076 25 17530684307471323842", "18186145 218 10737572777366529122", "187816 3 18041000635107757610", "20671657 1 18194405721976577269", "23402539 116 18343579625507310583", "23557571 272 18271251517196197700", "23558518 356 17829054212614223674", "3250762 1 17551522041387472382", "366044 4 9583517616125584992", "68521 5 18335984168622166108", "69090 78 10447921763756701026" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26734, 10, -2 }, { 1054, 10, -2 }, { 241, 10, -2 }, { 99, 10, -2 }, { 3, 10, -2 }, { 398, 10, -2 }, { 6, 10, -2 }, { -537, 10, -2 }, { 7, 10, -1 }, { -1, 10, -2 }, { -14, 10, -2 }, { 0, 10, 0 }, { -26, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 438623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 186, 10, 0 } } } } }, 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, 115, 165, 38, 140, 179, 177, 59, 104, 170, 106, 24, 29, 7, 131, 159, 175, 16, 36, 129, 185, 178, 125, 181, 65, 150, 168, 183, 117, 28, 166, 139, 156, 27, 11, 164, 120, 13, 121, 105, 35, 128, 51, 119, 173, 26, 137, 171, 32, 66, 123, 155, 154, 162, 46, 22, 157, 67, 151, 122, 153, 93, 107, 146, 114, 18, 152, 142, 14, 180, 2, 134, 138, 69, 172, 149, 95, 132, 45, 124, 96, 3, 126, 12, 174, 75, 34, 47, 167, 182, 37, 6, 148, 169, 110, 141, 61, 68, 127, 33, 9, 57, 30, 186, 144, 56, 98, 76, 109, 4, 49, 31, 176, 5, 82, 187, 130, 25, 108, 80, 143, 48, 20, 83, 8, 55, 23, 10, 42, 94, 77, 102, 58, 161, 100, 81, 163, 103, 116, 63, 147, 19, 90, 158, 145, 111, 73, 54, 135, 160, 99, 50, 43, 189, 60, 39, 118, 44, 40, 52, 86, 62, 97, 190, 188, 87, 53, 84, 64, 191, 88, 79, 41, 72, 71, 70, 133, 136, 184, 78, 17, 15, 85, 74, 101, 21, 92, 112, 113, 89, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.48", "12 0.28", "2 -0.48", "3 1.47", "4 -0.55", "5 -0.7", "6 0.23", "7 0.23" } }, { 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 { "2", "1 10 hydrophobe", "1 11 hydrophobe" } } }, count { heavy-atom 13, 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 1 } } }