PC-Compounds ::= { { id { id cid 57399207 }, 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 { cl, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 20, 15, 7, 12, 11, 32, 11, 7, 8, 21, 22, 11, 23, 9, 10, 13, 24, 14, 25, 15, 16, 17, 26, 17, 27, 18, 19, 28, 29, 20, 30, 20, 31 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 6, bottom 11, below 23, 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 }, conformers { { x { { 48544, 10, -4 }, { 28262, 10, -4 }, { 2686, 10, -4 }, { -4741, 10, -4 }, { 11033, 10, -4 }, { -19425, 10, -4 }, { -5012, 10, -4 }, { -27322, 10, -4 }, { -34593, 10, -4 }, { -27435, 10, -4 }, { 1378, 10, -4 }, { 13378, 10, -4 }, { -4198, 10, -3 }, { -34821, 10, -4 }, { 26262, 10, -4 }, { 11369, 10, -4 }, { -42093, 10, -4 }, { 37137, 10, -4 }, { 22243, 10, -4 }, { 35129, 10, -4 }, { -19345, 10, -4 }, { -24659, 10, -4 }, { -4891, 10, -4 }, { -34566, 10, -4 }, { -21805, 10, -4 }, { -47636, 10, -4 }, { -34905, 10, -4 }, { 1384, 10, -4 }, { -47841, 10, -4 }, { 47119, 10, -4 }, { 20524, 10, -4 }, { -523, 10, -4 } }, y { { 25785, 10, -4 }, { -12984, 10, -4 }, { -6644, 10, -4 }, { -32631, 10, -4 }, { -309, 10, -2 }, { -14531, 10, -4 }, { -12849, 10, -4 }, { -1906, 10, -4 }, { 1011, 10, -4 }, { 6982, 10, -4 }, { -26255, 10, -4 }, { 907, 10, -4 }, { 12817, 10, -4 }, { 18788, 10, -4 }, { -2413, 10, -4 }, { 11922, 10, -4 }, { 21706, 10, -4 }, { 5281, 10, -4 }, { 19617, 10, -4 }, { 16296, 10, -4 }, { -18088, 10, -4 }, { -22327, 10, -4 }, { -7069, 10, -4 }, { -5821, 10, -4 }, { 4837, 10, -4 }, { 15093, 10, -4 }, { 25712, 10, -4 }, { 14766, 10, -4 }, { 30901, 10, -4 }, { 2572, 10, -4 }, { 28197, 10, -4 }, { -41264, 10, -4 } }, z { { 9479, 10, -4 }, { -16059, 10, -4 }, { -7932, 10, -4 }, { 15633, 10, -4 }, { -598, 10, -4 }, { -2784, 10, -4 }, { 2293, 10, -4 }, { -1934, 10, -4 }, { 9606, 10, -4 }, { -12682, 10, -4 }, { 5318, 10, -4 }, { -3882, 10, -4 }, { 10398, 10, -4 }, { -11891, 10, -4 }, { -8068, 10, -4 }, { 4437, 10, -4 }, { -351, 10, -4 }, { -3936, 10, -4 }, { 8569, 10, -4 }, { 4382, 10, -4 }, { -13178, 10, -4 }, { 29, 10, -2 }, { 11623, 10, -4 }, { 18059, 10, -4 }, { -21727, 10, -4 }, { 19386, 10, -4 }, { -20258, 10, -4 }, { 7644, 10, -4 }, { 265, 10, -4 }, { -7277, 10, -4 }, { 15018, 10, -4 }, { 17611, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD7A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 517791, 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 { 30513, 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 { "10165383 225 18116737156587149645", "10498660 4 18336255774312852029", "1100329 8 16824182910670294944", "12403259 415 18410865368623222300", "12730499 353 18335989654155025385", "12788726 201 17173788524122178186", "13134695 92 17615669753465844303", "13140716 1 18335415729721626811", "13294875 104 18268411474066186698", "13464514 151 18343023298335216542", "13583140 156 16299211549019159860", "13878862 14 17684073692415035709", "14178342 30 17969784283851357274", "17980427 26 18341035334015096366", "18186145 218 18341337729487127540", "18219364 16 18410014342834960121", "19049666 15 18339653346641186834", "19784866 34 18341610404107757017", "19784866 9 18116997676160154866", "20510252 161 18195244644831888315", "20671657 1 18193550069906962019", "20832881 197 18124324809285180134", "21279426 13 18272097093647277956", "21401589 2 18270398424558203033", "21524375 3 18410292544883080295", "21731228 192 18334011726508414731", "21864079 5 17844253909055141025", "22122407 14 17768552499366080241", "22182937 141 18341337798475616753", "23402539 116 17907848853719479383", "23536364 44 17547869455602427366", "23558518 356 18265895937517480255", "23559900 14 18273500066263010734", "25 1 18340773658473473358", "27216 239 18334576880260477121", "283562 15 18194109949048872723", "469060 322 18041844042911121451", "474 4 18343580741824404177", "495365 180 17679852718682702631", "56616090 46 18410008858425200672", "5895379 119 16767606522161924441", "633830 44 18271807886864440077", "6442390 28 18334870436874689987", "7226269 152 18342454812438184280", "7364860 26 18194117404747854951", "7808743 9 18043264633034895020", "81228 2 17829614207698989891", "84936 182 18267299842072245841", "9981440 41 17915166039456796714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38858, 10, -2 }, { 863, 10, -2 }, { 335, 10, -2 }, { 125, 10, -2 }, { 116, 10, -2 }, { 208, 10, -2 }, { 5, 10, -2 }, { -835, 10, -2 }, { -7, 10, -1 }, { 51, 10, -2 }, { -99, 10, -2 }, { -25, 10, -2 }, { 9, 10, -2 }, { 137, 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 { 820807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 218, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 22, 32, 53, 7, 38, 8, 51, 28, 36, 39, 45, 9, 15, 14, 21, 55, 40, 2, 50, 19, 43, 23, 30, 17, 24, 5, 35, 10, 26, 16, 48, 18, 56, 29, 49, 37, 42, 54, 52, 20, 33, 11, 34, 13, 6, 31, 47, 3, 41, 12, 44, 4, 27, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 0.66", "12 0.08", "13 -0.15", "14 -0.15", "15 0.19", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.18", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.5", "4 -0.65", "5 -0.57", "6 0.14", "7 0.34", "8 -0.14", "9 -0.15" } }, { 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 { 5, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 11 anion", "6 12 15 16 18 19 20 rings", "6 8 9 10 13 14 17 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }