PC-Compounds ::= { { id { id cid 70534091 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17 }, aid2 { 9, 32, 14, 33, 4, 5, 18, 19, 6, 20, 21, 7, 8, 9, 10, 11, 12, 13, 22, 16, 14, 23, 15, 24, 25, 26, 27, 15, 28, 17, 29, 17, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -22298, 10, -4 }, { -22105, 10, -4 }, { 8873, 10, -4 }, { -2787, 10, -4 }, { 16673, 10, -4 }, { -12883, 10, -4 }, { 25787, 10, -4 }, { 14736, 10, -4 }, { -2215, 10, -3 }, { -12868, 10, -4 }, { 32965, 10, -4 }, { 2803, 10, -3 }, { 21914, 10, -4 }, { -22122, 10, -4 }, { 31028, 10, -4 }, { -31406, 10, -4 }, { -31391, 10, -4 }, { 15477, 10, -4 }, { 4929, 10, -4 }, { -7877, 10, -4 }, { 873, 10, -4 }, { 7663, 10, -4 }, { -5641, 10, -4 }, { 40086, 10, -4 }, { 37436, 10, -4 }, { 20043, 10, -4 }, { 28945, 10, -4 }, { 204, 10, -2 }, { 3661, 10, -3 }, { -3868, 10, -3 }, { -38622, 10, -4 }, { -29364, 10, -4 }, { -15037, 10, -4 } }, y { { -2339, 10, -3 }, { 28042, 10, -4 }, { -19431, 10, -4 }, { -16911, 10, -4 }, { -7168, 10, -4 }, { -6988, 10, -4 }, { -1694, 10, -4 }, { -1182, 10, -4 }, { -10713, 10, -4 }, { 6034, 10, -4 }, { 9765, 10, -4 }, { -7926, 10, -4 }, { 1028, 10, -3 }, { 15333, 10, -4 }, { 15753, 10, -4 }, { -1414, 10, -4 }, { 11609, 10, -4 }, { -27175, 10, -4 }, { -2392, 10, -3 }, { -26433, 10, -4 }, { -13621, 10, -4 }, { -5301, 10, -4 }, { 8968, 10, -4 }, { 14168, 10, -4 }, { -4391, 10, -4 }, { -5177, 10, -4 }, { -18806, 10, -4 }, { 14947, 10, -4 }, { 24681, 10, -4 }, { -4178, 10, -4 }, { 1881, 10, -3 }, { -24104, 10, -4 }, { 28873, 10, -4 } }, z { { 9367, 10, -4 }, { -10482, 10, -4 }, { -843, 10, -4 }, { -10593, 10, -4 }, { 2594, 10, -4 }, { -5359, 10, -4 }, { -6435, 10, -4 }, { 15042, 10, -4 }, { 4377, 10, -4 }, { -10354, 10, -4 }, { -3015, 10, -4 }, { -19821, 10, -4 }, { 18463, 10, -4 }, { -5615, 10, -4 }, { 9434, 10, -4 }, { 9118, 10, -4 }, { 4121, 10, -4 }, { -4912, 10, -4 }, { 8375, 10, -4 }, { -12587, 10, -4 }, { -20371, 10, -4 }, { 22192, 10, -4 }, { -17932, 10, -4 }, { -9945, 10, -4 }, { -24215, 10, -4 }, { -26761, 10, -4 }, { -19282, 10, -4 }, { 28152, 10, -4 }, { 12095, 10, -4 }, { 16704, 10, -4 }, { 7854, 10, -4 }, { 16011, 10, -4 }, { -17113, 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 "043443CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 448756, 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 { 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 { "10165383 225 18200615664338221292", "10498660 4 18335417997654159293", "12623949 98 16913162418273425783", "128993 33 18272370888378535264", "13294875 104 17468180155503385987", "13380536 127 17894344492781672216", "13764800 53 18408601465844781193", "14386348 128 18342744009106709864", "14787075 74 15727593234950261622", "15775835 57 18272932738788413874", "16945 1 18259705614122669911", "17844478 74 18268999858694771410", "18186145 218 17988934361812872870", "18219364 16 18202848733831177465", "18981168 100 18335692815278307524", "20233049 118 18123467185883240886", "21486144 27 17560803289730836080", "21524375 3 18343294847273754383", "22802520 49 18130798840917550364", "23114952 82 18057910063634481316", "23175994 123 17700146400037893190", "23557571 272 18266745859942245899", "23559900 14 17969508108732381983", "238 59 17559368349668471869", "25 1 17632303397404120242", "2748010 2 18272367581300930228", "3082319 5 14549016602215193440", "3524813 1 18343588429763018972", "3797600 57 16662643048880306456", "549884 4 17418369169092610496", "6049 1 18271820024526212998", "6287921 2 17553208005304312208", "6442390 28 18271535311197506227", "7097593 13 17315615336384515770", "74978 22 14692566654204445128", "81228 2 17838046362098370302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 58, 10, -1 }, { 229, 10, -2 }, { 16, 10, -1 }, { 14, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { 208, 10, -2 }, { 23, 10, -2 }, { -72, 10, -2 }, { -23, 10, -2 }, { 59, 10, -2 }, { 13, 10, -2 }, { 154, 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 { 723555, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1874, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 21, 20, 15, 4, 6, 11, 25, 26, 22, 17, 5, 2, 8, 14, 27, 10, 24, 7, 12, 9, 13, 3, 23, 19, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.53", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 0.14", "30 0.15", "31 0.15", "32 0.45", "33 0.45", "4 0.14", "5 -0.14", "6 -0.14", "7 -0.14", "8 -0.15", "9 0.08" } }, { 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 { 3, 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 1 donor", "1 2 donor", "6 5 7 8 11 13 15 rings", "6 6 9 10 14 16 17 rings" } } }, count { heavy-atom 17, 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 22 } } }