PC-Compounds ::= { { id { id cid 66651892 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15 }, aid2 { 10, 7, 6, 13, 16, 6, 8, 9, 7, 10, 11, 17, 12, 18, 14, 15, 19, 15, 20, 14, 16, 21, 22 }, order { single, single, double, single, triple, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 26136, 10, -4 }, { -2843, 10, -4 }, { 7705, 10, -4 }, { 35013, 10, -4 }, { -14163, 10, -4 }, { 112, 10, -4 }, { 5253, 10, -4 }, { -22077, 10, -4 }, { -20011, 10, -4 }, { 19078, 10, -4 }, { -35839, 10, -4 }, { -33773, 10, -4 }, { 211, 10, -2 }, { 27225, 10, -4 }, { -41687, 10, -4 }, { 2877, 10, -3 }, { -1771, 10, -3 }, { -14012, 10, -4 }, { -42001, 10, -4 }, { -3833, 10, -3 }, { 38047, 10, -4 }, { -52402, 10, -4 } }, y { { 31024, 10, -4 }, { 24539, 10, -4 }, { -10093, 10, -4 }, { -29997, 10, -4 }, { -13, 10, -2 }, { 1057, 10, -4 }, { 13889, 10, -4 }, { 4291, 10, -4 }, { -9164, 10, -4 }, { 15374, 10, -4 }, { 2019, 10, -4 }, { -11436, 10, -4 }, { -8256, 10, -4 }, { 4139, 10, -4 }, { -5843, 10, -4 }, { -20243, 10, -4 }, { 10403, 10, -4 }, { -13577, 10, -4 }, { 6362, 10, -4 }, { -17551, 10, -4 }, { 5056, 10, -4 }, { -7614, 10, -4 } }, z { { 2214, 10, -4 }, { 1851, 10, -4 }, { -796, 10, -4 }, { -2402, 10, -4 }, { -33, 10, -4 }, { 76, 10, -4 }, { 1016, 10, -4 }, { -10067, 10, -4 }, { 9893, 10, -4 }, { 1067, 10, -4 }, { -10175, 10, -4 }, { 9785, 10, -4 }, { -718, 10, -4 }, { 186, 10, -4 }, { -249, 10, -4 }, { -1646, 10, -4 }, { -17931, 10, -4 }, { 17817, 10, -4 }, { -17994, 10, -4 }, { 17517, 10, -4 }, { 208, 10, -4 }, { -333, 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 "03F906F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 385547, 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 { "10608611 8 18260821640079313501", "10980938 120 18267583687702254512", "11471102 20 18339641251696640324", "12032990 46 18337112271947471375", "12138202 78 18410571786360531572", "12236239 1 17346603010340042903", "12363563 72 18195815072292295054", "12553582 1 18195823876943570746", "12707595 3 18336265639520369218", "13140716 1 18125152995038508856", "13296908 3 18408041801562635091", "15219456 202 18261108638320403257", "15309172 13 17979921827802886681", "15442244 35 18269561546117796225", "16945 1 18341049700648915752", "1813 80 17773613632570487926", "19049666 15 18260542312512189761", "20201158 50 18334574663576960107", "20279233 1 18115022021600821891", "204376 136 17980197809833125280", "20645477 70 18410001157153414743", "20671657 53 18340491041220266558", "20871998 22 18340486656316983810", "21296965 67 18268709420358632122", "21501502 16 18341058401931176992", "221490 88 18335988665511181227", "2255824 54 18271811250182470390", "22802520 49 18260822683582254237", "22943178 12 18186517739516972635", "23114952 82 18186240645127550572", "23175994 123 18266181638720709679", "23526113 38 18261384533865519331", "23557571 272 17385717019690886629", "23559900 14 18261386711725291474", "2748010 2 18187642531058352973", "3091708 16 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"Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1731, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.15", "13 0.38", "14 -0.15", "15 -0.15", "16 0.48", "17 0.15", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "22 0.15", "3 -0.62", "4 -0.56", "6 0.31", "7 0.19", "8 -0.15", "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 { 1, 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 3 acceptor", "1 4 acceptor", "6 3 6 7 10 13 14 rings", "6 5 8 9 11 12 15 rings" } } }, count { heavy-atom 16, 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 1 } } }