PC-Compounds ::= { { id { id cid 66230043 }, 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 }, element { s, o, o, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 7, 12, 29, 12, 5, 27, 28, 6, 8, 13, 14, 15, 9, 10, 16, 11, 17, 18, 12, 19, 20, 21, 22, 23, 24, 25, 26 }, order { 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 } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 9, bottom 10, below 16, parity any, 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 }, conformers { { x { { 3883, 10, -4 }, { -42577, 10, -4 }, { -27785, 10, -4 }, { 2917, 10, -3 }, { 22409, 10, -4 }, { 12992, 10, -4 }, { -8987, 10, -4 }, { 32827, 10, -4 }, { -19354, 10, -4 }, { -15085, 10, -4 }, { 42595, 10, -4 }, { -30086, 10, -4 }, { 16595, 10, -4 }, { 6086, 10, -4 }, { 18876, 10, -4 }, { -4507, 10, -4 }, { 27805, 10, -4 }, { 38526, 10, -4 }, { -24137, 10, -4 }, { -15094, 10, -4 }, { -20122, 10, -4 }, { -7458, 10, -4 }, { -22506, 10, -4 }, { 49251, 10, -4 }, { 48889, 10, -4 }, { 37267, 10, -4 }, { 22222, 10, -4 }, { 34475, 10, -4 }, { -49407, 10, -4 } }, y { { -1308, 10, -3 }, { 2408, 10, -4 }, { 13231, 10, -4 }, { 18149, 10, -4 }, { 5391, 10, -4 }, { 2582, 10, -4 }, { -732, 10, -3 }, { -5792, 10, -4 }, { 711, 10, -4 }, { -19437, 10, -4 }, { -3068, 10, -4 }, { 6225, 10, -4 }, { 6597, 10, -4 }, { 10908, 10, -4 }, { 1691, 10, -4 }, { -1033, 10, -4 }, { -15249, 10, -4 }, { -7404, 10, -4 }, { -5608, 10, -4 }, { 9317, 10, -4 }, { -26129, 10, -4 }, { -2521, 10, -3 }, { -16345, 10, -4 }, { 5311, 10, -4 }, { -11865, 10, -4 }, { -878, 10, -4 }, { 25451, 10, -4 }, { 21037, 10, -4 }, { 5972, 10, -4 } }, z { { -10669, 10, -4 }, { -1791, 10, -4 }, { 11619, 10, -4 }, { -3264, 10, -4 }, { -602, 10, -4 }, { -12428, 10, -4 }, { 627, 10, -4 }, { 1447, 10, -4 }, { -7246, 10, -4 }, { 7633, 10, -4 }, { 12833, 10, -4 }, { 1842, 10, -4 }, { 8608, 10, -4 }, { -14029, 10, -4 }, { -21644, 10, -4 }, { 839, 10, -3 }, { 3757, 10, -4 }, { -7792, 10, -4 }, { -14845, 10, -4 }, { -12493, 10, -4 }, { 561, 10, -4 }, { 12986, 10, -4 }, { 15073, 10, -4 }, { 10556, 10, -4 }, { 14533, 10, -4 }, { 22141, 10, -4 }, { -4795, 10, -4 }, { 4941, 10, -4 }, { 4281, 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 "03F2971B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 107613, 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 { 40677, 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 { "10130415 120 18408317787808407944", "12162725 195 18272371974947095909", "12251169 10 18260825999402215718", "12897270 3 11887951060143828134", "12932764 1 17386001797576432374", "13380535 76 18413109450655269255", "13571099 52 17489586731973023382", "15375462 189 17023449881774827330", "15775835 57 18260553358904292068", "17834069 15 17967809427522880134", "17846911 113 18273776042948476329", "18186145 218 18058181522420234431", "18511873 20 17967531268255523698", "19107657 47 18040148505027265477", "20281407 28 8286198331853783015", "20653085 51 17344934935299932287", "20871999 31 12607102025201555765", "21028194 46 18410859845606288845", "21293036 1 13973958805405773111", "21524375 3 18343299249778444775", "22169311 14 18187081780265447674", "22485316 2 11530483345674072654", "22926399 37 14261345877466267147", "23402539 116 18272356582264238359", "23532345 11 17460034195696094914", "23557571 272 14260774195976033188", "305870 269 18119532037856753963", "3248919 1 18413389864779955854", "328317 168 16845562132440567400", "449060 23 12468643819648730962", "548570 60 16917058958690181744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23408, 10, -2 }, { 732, 10, -2 }, { 159, 10, -2 }, { 12, 10, -1 }, { 93, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { -183, 10, -2 }, { -242, 10, -2 }, { -13, 10, -2 }, { -16, 10, -2 }, { 35, 10, -2 }, { 1, 10, -1 }, { -38, 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 { 419994, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1524, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 61, 24, 38, 43, 39, 20, 21, 5, 69, 32, 6, 11, 41, 45, 54, 64, 8, 9, 60, 63, 57, 36, 25, 30, 16, 62, 56, 22, 44, 53, 33, 68, 51, 18, 23, 27, 58, 46, 2, 50, 49, 15, 26, 67, 55, 48, 3, 13, 59, 31, 17, 12, 47, 19, 14, 29, 4, 34, 66, 40, 10, 42, 37, 28, 35, 52, 7, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.46", "12 0.66", "2 -0.65", "27 0.36", "28 0.36", "29 0.5", "3 -0.57", "4 -0.99", "5 0.27", "6 0.23", "7 0.23", "9 0.06" } }, { 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 { 6, 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 { "8", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 12 anion", "4 1 6 7 9 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }