PC-Compound ::= { id { id cid 53377440 }, 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 }, element { br, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 18, 14, 15, 12, 17, 9, 12, 32, 13, 14, 14, 17, 34, 9, 10, 11, 23, 24, 25, 27, 28, 29, 26, 30, 31, 13, 15, 33, 17, 18, 19, 20, 21, 35, 22, 36, 22, 37, 38 }, order { single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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, 35, 36, 37, 38 }, conformers { { x { { -32731, 10, -4 }, { 1542, 10, -4 }, { 42708, 10, -4 }, { -1437, 10, -3 }, { 35875, 10, -4 }, { 9066, 10, -4 }, { -14568, 10, -4 }, { 55443, 10, -4 }, { 4896, 10, -3 }, { 46791, 10, -4 }, { 69583, 10, -4 }, { 33797, 10, -4 }, { 19655, 10, -4 }, { -132, 10, -3 }, { 15132, 10, -4 }, { -35247, 10, -4 }, { -20405, 10, -4 }, { -42013, 10, -4 }, { -42426, 10, -4 }, { -55959, 10, -4 }, { -56373, 10, -4 }, { -63141, 10, -4 }, { 56123, 10, -4 }, { 47831, 10, -4 }, { 55301, 10, -4 }, { 7418, 10, -3 }, { 36929, 10, -4 }, { 51499, 10, -4 }, { 45349, 10, -4 }, { 75954, 10, -4 }, { 6949, 10, -3 }, { 27865, 10, -4 }, { 19702, 10, -4 }, { -20881, 10, -4 }, { -37319, 10, -4 }, { -6141, 10, -3 }, { -61965, 10, -4 }, { -74, 10, -1 } }, y { { 26432, 10, -4 }, { -25446, 10, -4 }, { -18779, 10, -4 }, { 115, 10, -2 }, { 1568, 10, -4 }, { -6328, 10, -4 }, { -9857, 10, -4 }, { 14333, 10, -4 }, { 6424, 10, -4 }, { 26423, 10, -4 }, { 18925, 10, -4 }, { -10828, 10, -4 }, { -14492, 10, -4 }, { -13309, 10, -4 }, { -26112, 10, -4 }, { 2703, 10, -4 }, { 1997, 10, -4 }, { 12787, 10, -4 }, { -7158, 10, -4 }, { 13009, 10, -4 }, { -6937, 10, -4 }, { 3145, 10, -4 }, { 7905, 10, -4 }, { 12699, 10, -4 }, { -209, 10, -3 }, { 24355, 10, -4 }, { 23383, 10, -4 }, { 3232, 10, -3 }, { 32997, 10, -4 }, { 10326, 10, -4 }, { 25531, 10, -4 }, { 7469, 10, -4 }, { -35098, 10, -4 }, { -16898, 10, -4 }, { -15058, 10, -4 }, { 20784, 10, -4 }, { -14609, 10, -4 }, { 3317, 10, -4 } }, z { { 13805, 10, -4 }, { 8379, 10, -4 }, { 2142, 10, -4 }, { -7711, 10, -4 }, { -6657, 10, -4 }, { -1075, 10, -4 }, { 2262, 10, -4 }, { 1309, 10, -4 }, { -10108, 10, -4 }, { 4885, 10, -4 }, { -2321, 10, -4 }, { -724, 10, -4 }, { 1975, 10, -4 }, { 2924, 10, -4 }, { 7716, 10, -4 }, { -2426, 10, -4 }, { -2847, 10, -4 }, { 4438, 10, -4 }, { -9188, 10, -4 }, { 4537, 10, -4 }, { -909, 10, -3 }, { -2227, 10, -4 }, { 10179, 10, -4 }, { -19022, 10, -4 }, { -12837, 10, -4 }, { 6004, 10, -4 }, { 8539, 10, -4 }, { 12829, 10, -4 }, { -3759, 10, -4 }, { -4642, 10, -4 }, { -11057, 10, -4 }, { -8723, 10, -4 }, { 11584, 10, -4 }, { 6012, 10, -4 }, { -14636, 10, -4 }, { 9829, 10, -4 }, { -14367, 10, -4 }, { -2153, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E79A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 40285, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40596, 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 { "10 15 16370731460612027116", "10595046 47 18343018870113424527", "12107183 9 17188411569679362963", "12236239 1 18340486678066062087", "12403259 415 17822567210079860214", "12596602 18 18413108338590581205", "12895836 83 17489582411409984206", "13533116 47 16661200330774458130", "13631057 29 18265330789284861447", "13955234 65 18042401331512916498", "14257110 125 18408604781870711500", "14341114 328 18342458097629092997", "14461889 52 17676777556042209371", "14528608 73 18411981355877336791", "146900 427 18334575720001713147", "14739800 52 18270385162316105248", "14931854 50 18273219694581984644", "17834072 33 18343300345195344375", "17844677 252 18129107731646071415", "20567600 254 18187076282775776718", "21033648 144 18186795881288196039", "21033648 29 16733259058889285319", "21365058 113 14476957926119905523", "2297311 6 16845572007467023825", "23016692 55 9439411267699040656", "245318 6 17824560770727446860", "2767999 5 18187362160009751812", "2838139 119 18271805761446387548", "312425 54 11963388574506085836", "335352 9 18408325485149464430", "3472631 163 18342460387173690412", "34797466 226 17632584854984840253", "445580 204 18272655649480130576", "474 4 18186807988726688876", "5104073 3 18113339708417513402", "53794403 172 18119251911716955444", "543368 44 18412825794246277981", "54446538 1 18341894030762531288", "67856867 119 18261947432190123666", "960060 61 11815889089824330634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42614, 10, -2 }, { 1691, 10, -2 }, { 289, 10, -2 }, { 99, 10, -2 }, { 635, 10, -2 }, { 34, 10, -2 }, { 5, 10, -2 }, { 1005, 10, -2 }, { -284, 10, -2 }, { 232, 10, -2 }, { 118, 10, -2 }, { -38, 10, -2 }, { 1, 10, -1 }, { -152, 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 { 880426, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2487, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 11, 68, 74, 60, 79, 73, 46, 76, 35, 85, 77, 52, 82, 32, 78, 15, 37, 64, 84, 42, 59, 36, 58, 86, 83, 8, 14, 63, 71, 18, 53, 19, 16, 88, 12, 81, 51, 49, 72, 4, 66, 6, 67, 47, 65, 20, 62, 30, 69, 45, 22, 29, 75, 44, 80, 31, 61, 43, 28, 87, 41, 38, 7, 24, 5, 70, 40, 33, 39, 50, 21, 23, 27, 13, 48, 56, 55, 54, 3, 25, 26, 17, 9, 34, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "26", "1 -0.11", "12 0.72", "13 0.14", "14 0.54", "15 -0.01", "16 0.09", "17 0.54", "18 0.11", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "32 0.37", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.73", "6 -0.57", "7 -0.49", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "3 8 10 11 hydrophobe", "5 2 6 13 14 15 rings", "6 16 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 } }