PC-Compounds ::= { { id { id cid 69458191 }, 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 }, element { cl, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 15, 11, 11, 12, 27, 5, 6, 9, 11, 7, 17, 18, 8, 19, 20, 10, 21, 22, 10, 23, 24, 12, 13, 25, 26, 14, 15, 28, 16, 29, 16, 30 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { -40217, 10, -4 }, { 22248, 10, -4 }, { -1103, 10, -4 }, { 8571, 10, -4 }, { 14131, 10, -4 }, { 14131, 10, -4 }, { 29302, 10, -4 }, { 29302, 10, -4 }, { -6602, 10, -4 }, { 33953, 10, -4 }, { 11284, 10, -4 }, { -11582, 10, -4 }, { -1533, 10, -3 }, { -25099, 10, -4 }, { -29074, 10, -4 }, { -33916, 10, -4 }, { 9568, 10, -4 }, { 11418, 10, -4 }, { 11418, 10, -4 }, { 9568, 10, -4 }, { 32392, 10, -4 }, { 34268, 10, -4 }, { 34268, 10, -4 }, { 32392, 10, -4 }, { 44887, 10, -4 }, { 30076, 10, -4 }, { -2392, 10, -4 }, { -11541, 10, -4 }, { -28795, 10, -4 }, { -44619, 10, -4 } }, y { { 21871, 10, -4 }, { -20466, 10, -4 }, { -21531, 10, -4 }, { 295, 10, -4 }, { 6753, 10, -4 }, { 6747, 10, -4 }, { 8594, 10, -4 }, { 8588, 10, -4 }, { 563, 10, -4 }, { 15792, 10, -4 }, { -15063, 10, -4 }, { -12442, 10, -4 }, { 11321, 10, -4 }, { -15283, 10, -4 }, { 8729, 10, -4 }, { -4469, 10, -4 }, { 16636, 10, -4 }, { 801, 10, -4 }, { 792, 10, -4 }, { 1663, 10, -3 }, { 1431, 10, -3 }, { -115, 10, -3 }, { -1156, 10, -4 }, { 14301, 10, -4 }, { 16513, 10, -4 }, { 26054, 10, -4 }, { -31581, 10, -4 }, { 21494, 10, -4 }, { -25474, 10, -4 }, { -64, 10, -2 } }, z { { -6, 10, -4 }, { -9, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -12812, 10, -4 }, { 12814, 10, -4 }, { -12591, 10, -4 }, { 12595, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -14273, 10, -4 }, { -21629, 10, -4 }, { 2163, 10, -3 }, { 1428, 10, -3 }, { -2142, 10, -3 }, { -13305, 10, -4 }, { 13305, 10, -4 }, { 21425, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 2, 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 "0423D90F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 393415, 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 { 25465, 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 { "10465860 228 18335986359071155417", "10498660 4 18411700985029539629", "10608611 8 18411978044610610201", "10646746 165 18341330080314234832", "11725454 13 16771508942310619768", "12173636 292 18050845812826384988", "12236239 1 17604704603069179336", "12491281 212 18187653551870776312", "12932764 1 17989207070682276023", "13140716 1 18336827468655826347", "13380535 21 18411990143522816635", "13380535 76 18336542806428422274", "13538477 17 17752479025882112762", "13571099 52 17774145924904756304", "13764800 53 18410302423450052329", "14614273 12 18261664952591531173", "14897335 6 18410570665553259557", "15219456 202 18341610399791515299", "15536298 74 18412827953971347142", "15775835 57 18342179959826140665", "16945 1 18266458900334418279", "17357990 137 17822297941400321532", "1741750 31 18342178843366960225", "1813 80 17023732417808939514", "18186145 218 17988657293050757608", "20510252 161 18198349656836252129", "20511035 2 18411980230591000703", "20525323 117 18335133245754304655", "21501502 16 18411976936472208955", "2334 1 18410856564246227087", "23402539 116 18198333155508415540", "23419403 2 16974160776492275890", "23493267 7 17895206531388516090", "23557571 272 17988364892062095005", "23559900 14 18202012058024705140", "2748010 2 18410018710668864167", "276578 36 18411144618833098112", "305870 269 18408037403326148578", "350125 39 18265903445362620649", "474 4 16591686173783889508", "5104073 3 18336832983789240009", "53812653 166 18272369814567957712", "53812653 8 18190747620435411991", "7364860 26 18271244898441046150", "77492 1 17604423127981646912", "81228 2 17336179841598461454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32029, 10, -2 }, { 615, 10, -2 }, { 221, 10, -2 }, { 102, 10, -2 }, { 221, 10, -2 }, { 51, 10, -2 }, { 0, 10, 0 }, { -335, 10, -2 }, { 0, 10, 0 }, { 67, 10, -2 }, { 0, 10, 0 }, { -9, 10, -1 }, { -3, 10, -1 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 690016, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1781, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.18", "11 0.57", "12 0.12", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "2 -0.57", "27 0.37", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "4 0.2", "9 -0.14" } }, { 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 { 12, 10, -1 } }, { 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 { "5", "1 2 acceptor", "1 3 donor", "5 3 4 9 11 12 rings", "6 4 5 6 7 8 10 rings", "6 9 12 13 14 15 16 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 2 } } }