PC-Compound ::= { id { id cid 3779 }, 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 { o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 5, 29, 13, 31, 15, 32, 6, 7, 20, 6, 8, 16, 17, 18, 9, 10, 19, 11, 12, 21, 22, 23, 24, 25, 26, 13, 27, 14, 28, 15, 15, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, 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, 30, 31, 32 }, conformers { { x { { -9777, 10, -4 }, { 39085, 10, -4 }, { 44916, 10, -4 }, { -30898, 10, -4 }, { -7058, 10, -4 }, { -17554, 10, -4 }, { -40891, 10, -4 }, { 6886, 10, -4 }, { -40595, 10, -4 }, { -54688, 10, -4 }, { 16617, 10, -4 }, { 9613, 10, -4 }, { 29474, 10, -4 }, { 22469, 10, -4 }, { 32399, 10, -4 }, { -7549, 10, -4 }, { -15134, 10, -4 }, { -17054, 10, -4 }, { -38775, 10, -4 }, { -31268, 10, -4 }, { -49435, 10, -4 }, { -40671, 10, -4 }, { -31942, 10, -4 }, { -54958, 10, -4 }, { -62312, 10, -4 }, { -57531, 10, -4 }, { 14323, 10, -4 }, { 2087, 10, -4 }, { -18899, 10, -4 }, { 24697, 10, -4 }, { 35256, 10, -4 }, { 50482, 10, -4 } }, y { { 759, 10, -3 }, { 14883, 10, -4 }, { -11712, 10, -4 }, { 5721, 10, -4 }, { 8367, 10, -4 }, { 459, 10, -4 }, { -1848, 10, -4 }, { 3013, 10, -4 }, { -16543, 10, -4 }, { 422, 10, -3 }, { 11506, 10, -4 }, { -10258, 10, -4 }, { 6572, 10, -4 }, { -15192, 10, -4 }, { -6777, 10, -4 }, { 18966, 10, -4 }, { 768, 10, -4 }, { -9934, 10, -4 }, { -1128, 10, -4 }, { 15548, 10, -4 }, { -21743, 10, -4 }, { -17744, 10, -4 }, { -21864, 10, -4 }, { 14723, 10, -4 }, { -1126, 10, -4 }, { 3747, 10, -4 }, { 21902, 10, -4 }, { -16937, 10, -4 }, { 10675, 10, -4 }, { -2559, 10, -3 }, { 23724, 10, -4 }, { -4531, 10, -4 } }, z { { -19523, 10, -4 }, { 8978, 10, -4 }, { 3411, 10, -4 }, { -48, 10, -4 }, { -5536, 10, -4 }, { 2368, 10, -4 }, { 7478, 10, -4 }, { -3126, 10, -4 }, { 3372, 10, -4 }, { 5128, 10, -4 }, { 1853, 10, -4 }, { -5958, 10, -4 }, { 407, 10, -3 }, { -3742, 10, -4 }, { 1274, 10, -4 }, { -2739, 10, -4 }, { 13067, 10, -4 }, { -968, 10, -4 }, { 18224, 10, -4 }, { 2646, 10, -4 }, { 7251, 10, -4 }, { -7522, 10, -4 }, { 7452, 10, -4 }, { 824, 10, -3 }, { 10897, 10, -4 }, { -5445, 10, -4 }, { 4029, 10, -4 }, { -10033, 10, -4 }, { -2088, 10, -3 }, { -5976, 10, -4 }, { 1031, 10, -3 }, { 6891, 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 "00000EC300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 25872, 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 { 40603, 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 { "10498660 4 12607139357099497523", "114248 4 8286196141663068065", "11543360 7 11025806422320259905", "12251169 10 18201720643591344495", "12507560 40 18411698755830528877", "12670543 26 8790609251795212762", "12916748 109 11815896769167878703", "13675066 3 17417807301713547362", "14115302 16 14779557798085935793", "14252887 29 18259991465533775393", "14993402 34 13406799900172519450", "15219456 202 18335692819562998020", "16945 1 18200013051084547142", "17834072 33 17846492664962977095", "19050596 39 18201721756103892651", "19141452 34 18334298678301884539", "20279233 1 18410018723891213579", "20281475 54 18114186362641029335", "20645477 70 18202000980602363983", "20671657 53 13839982213981243663", "21065199 12 18341899584635254155", "21501925 9 18113901593361105541", "21637258 2 16370993063471664666", "21673915 165 18268427009148096907", "22485316 2 18333731321284541827", "22854114 59 18342739641177613529", "23048698 100 17704077287013301299", "231179 274 13182744701913994723", "23402539 116 16153425008758347734", "23532345 42 17821729463528292061", "23557571 272 17604430691382074101", "23559900 14 18411702088413492081", "26918003 58 18342458127894278995", "276578 36 15051739663679261830", "31174 14 18408598171816082492", "4047638 21 12679461988951974996", "42 15 18410297999580749313", "5104073 3 18341897415513584339", "5374978 207 18272654532609045321", "69090 78 18413107273460193411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2861, 10, -1 }, { 982, 10, -2 }, { 149, 10, -2 }, { 98, 10, -2 }, { 786, 10, -2 }, { 33, 10, -2 }, { -35, 10, -2 }, { 104, 10, -2 }, { 335, 10, -2 }, { -66, 10, -2 }, { 6, 10, -2 }, { 13, 10, -2 }, { -19, 10, -2 }, { 53, 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 { 580958, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1679, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 32, 39, 12, 17, 43, 38, 23, 14, 5, 30, 42, 48, 41, 4, 44, 15, 9, 27, 11, 46, 6, 13, 8, 45, 33, 10, 25, 40, 1, 24, 47, 28, 7, 37, 36, 22, 18, 16, 3, 26, 34, 20, 35, 31, 21, 19, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.68", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "2 -0.53", "20 0.36", "27 0.15", "28 0.15", "29 0.4", "3 -0.53", "30 0.15", "31 0.45", "32 0.45", "4 -0.9", "5 0.42", "6 0.27", "7 0.27", "8 -0.14" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 7 9 10 hydrophobe", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } }