PC-Compounds ::= { { id { id cid 31266 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 11 }, aid2 { 8, 9, 8, 4, 5, 12, 13, 6, 14, 15, 7, 16, 17, 8, 18, 19, 20, 21, 22, 10, 23, 24, 11, 25, 26, 27 }, order { 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 } }, 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 }, conformers { { x { { -17988, 10, -4 }, { -6596, 10, -4 }, { 30793, 10, -4 }, { 18531, 10, -4 }, { 43704, 10, -4 }, { 5426, 10, -4 }, { 55882, 10, -4 }, { -679, 10, -3 }, { -30439, 10, -4 }, { -41583, 10, -4 }, { -50939, 10, -4 }, { 31152, 10, -4 }, { 29886, 10, -4 }, { 1833, 10, -3 }, { 1937, 10, -3 }, { 448, 10, -2 }, { 43267, 10, -4 }, { 5494, 10, -4 }, { 4466, 10, -4 }, { 55248, 10, -4 }, { 56795, 10, -4 }, { 64999, 10, -4 }, { -30978, 10, -4 }, { -31056, 10, -4 }, { -42054, 10, -4 }, { -58804, 10, -4 }, { -50935, 10, -4 } }, y { { 2664, 10, -4 }, { -17037, 10, -4 }, { 5442, 10, -4 }, { -3641, 10, -4 }, { -2231, 10, -4 }, { 3829, 10, -4 }, { 6829, 10, -4 }, { -5013, 10, -4 }, { -4293, 10, -4 }, { 5454, 10, -4 }, { 7997, 10, -4 }, { 9661, 10, -4 }, { 13847, 10, -4 }, { -808, 10, -3 }, { -11986, 10, -4 }, { -10464, 10, -4 }, { -6669, 10, -4 }, { 8122, 10, -4 }, { 11953, 10, -4 }, { 14977, 10, -4 }, { 1121, 10, -3 }, { 1135, 10, -4 }, { -9102, 10, -4 }, { -11992, 10, -4 }, { 10717, 10, -4 }, { 15191, 10, -4 }, { 3005, 10, -4 } }, z { { 2412, 10, -4 }, { -1349, 10, -4 }, { 975, 10, -4 }, { -374, 10, -4 }, { -1882, 10, -4 }, { 2097, 10, -4 }, { -1001, 10, -4 }, { 894, 10, -4 }, { 1212, 10, -4 }, { 3115, 10, -4 }, { -6099, 10, -4 }, { 1109, 10, -3 }, { -6011, 10, -4 }, { -10407, 10, -4 }, { 6702, 10, -4 }, { 5271, 10, -4 }, { -11897, 10, -4 }, { 1218, 10, -3 }, { -5198, 10, -4 }, { -8284, 10, -4 }, { 8989, 10, -4 }, { -306, 10, -3 }, { -8627, 10, -4 }, { 8989, 10, -4 }, { 12613, 10, -4 }, { -4097, 10, -4 }, { -15725, 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 "00007A2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 24653, 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 { 20298, 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 { "10014705 185 18341330101873188024", "11062470 55 17917996083370224714", "11401426 45 18272368680680708580", "114248 4 15626502795857276613", "14123238 8 15339119039495912360", "1420 363 9655577426572606364", "14251718 22 13973962112688898360", "14252887 29 11819271122813594528", "14911166 2 17988923379127835849", "15048467 5 18260268573046067900", "15242439 84 18131633400270873736", "15501527 16 18408606980387707833", "17834072 33 16988837323945681732", "17834072 8 18342741810347088132", "17834076 25 18408885135428473692", "18342897 14 17748826319331755932", "187816 3 17275387603253716043", "20645477 56 18335982043024583980", "20645477 70 16988291867953071126", "20767249 13 11887954350035983708", "20767249 213 18186238437619699021", "20828058 44 13912331191569817017", "21119208 17 16271924913254834605", "23218964 4 18334575720534443242", "23402539 116 18272645757595175173", "23402655 69 18060136509797242949", "366044 4 18412544314410396379", "42788 4 18335139795505642960", "449060 50 15213019344998454082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 1202, 10, -2 }, { 104, 10, -2 }, { 66, 10, -2 }, { 318, 10, -2 }, { 26, 10, -2 }, { 2, 10, -2 }, { -412, 10, -2 }, { 129, 10, -2 }, { -25, 10, -2 }, { 6, 10, -2 }, { -18, 10, -2 }, { -4, 10, -2 }, { 17, 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 { 391573, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1368, 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, 43, 63, 114, 9, 6, 26, 87, 36, 109, 72, 64, 69, 85, 5, 119, 111, 2, 41, 29, 77, 10, 121, 7, 38, 46, 8, 96, 30, 100, 21, 3, 94, 97, 11, 49, 12, 83, 13, 24, 124, 61, 32, 23, 116, 122, 52, 47, 4, 76, 108, 51, 125, 88, 37, 90, 54, 78, 79, 81, 112, 101, 98, 117, 123, 17, 34, 39, 60, 126, 31, 86, 20, 66, 106, 48, 80, 67, 99, 71, 89, 28, 93, 113, 44, 82, 14, 105, 25, 120, 107, 110, 73, 68, 115, 74, 104, 59, 27, 58, 55, 53, 19, 118, 102, 103, 45, 33, 22, 62, 40, 50, 75, 42, 92, 70, 15, 84, 65, 57, 56, 18, 95, 91, 16, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.43", "10 -0.29", "11 -0.3", "2 -0.57", "25 0.15", "26 0.15", "27 0.15", "6 0.06", "8 0.66", "9 0.42" } }, { 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 { 7, 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 { "4", "1 11 hydrophobe", "1 2 acceptor", "1 7 hydrophobe", "4 3 4 5 6 hydrophobe" } } }, count { heavy-atom 11, 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 } } }