PC-Compounds ::= { { id { id cid 71005937 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 12, 3, 7, 4, 5, 6, 9, 10, 11, 8, 16, 8, 12, 17, 18, 19, 20, 13, 21, 14, 22, 23, 24, 15, 25, 15, 26, 27 }, order { single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 28031, 10, -4 }, { 10933, 10, -4 }, { 2301, 10, -4 }, { 6184, 10, -4 }, { -11629, 10, -4 }, { 19803, 10, -4 }, { 24087, 10, -4 }, { 28992, 10, -4 }, { -3649, 10, -4 }, { -18483, 10, -4 }, { -18205, 10, -4 }, { 3367, 10, -3 }, { -31913, 10, -4 }, { -31633, 10, -4 }, { -38488, 10, -4 }, { 23414, 10, -4 }, { 39639, 10, -4 }, { -1005, 10, -3 }, { -9874, 10, -4 }, { 1343, 10, -4 }, { -13502, 10, -4 }, { -13005, 10, -4 }, { 41748, 10, -4 }, { 38033, 10, -4 }, { -37251, 10, -4 }, { -36755, 10, -4 }, { -48944, 10, -4 } }, y { { 2725, 10, -3 }, { 6809, 10, -4 }, { -3582, 10, -4 }, { -16872, 10, -4 }, { 328, 10, -4 }, { -19681, 10, -4 }, { 3692, 10, -4 }, { -9259, 10, -4 }, { -28065, 10, -4 }, { 1726, 10, -4 }, { 2701, 10, -4 }, { 15117, 10, -4 }, { 5496, 10, -4 }, { 647, 10, -3 }, { 7869, 10, -4 }, { -29922, 10, -4 }, { -11331, 10, -4 }, { -28051, 10, -4 }, { -27321, 10, -4 }, { -37812, 10, -4 }, { -85, 10, -4 }, { 1657, 10, -4 }, { 13691, 10, -4 }, { 15774, 10, -4 }, { 6584, 10, -4 }, { 8317, 10, -4 }, { 10804, 10, -4 } }, z { { -1545, 10, -4 }, { 609, 10, -4 }, { 92, 10, -4 }, { -398, 10, -4 }, { 86, 10, -4 }, { -352, 10, -4 }, { 635, 10, -4 }, { 173, 10, -4 }, { -953, 10, -4 }, { 12155, 10, -4 }, { -11983, 10, -4 }, { 1232, 10, -4 }, { 12153, 10, -4 }, { -11986, 10, -4 }, { 82, 10, -4 }, { -717, 10, -4 }, { 229, 10, -4 }, { 793, 10, -3 }, { -9929, 10, -4 }, { -1304, 10, -4 }, { 2165, 10, -3 }, { -21476, 10, -4 }, { -6017, 10, -4 }, { 11247, 10, -4 }, { 21548, 10, -4 }, { -21384, 10, -4 }, { 8, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043B76F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 429686, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 15223, 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 18187925024042896973", "11471102 20 18338232648425806838", "11725454 13 16808657020681033373", "12236239 1 17632290125823280755", "13134695 92 18045492024422712646", "13140716 1 18338230574616142090", "13380535 21 18337681930977217822", "13380536 305 18411422769879927862", "13538477 17 17346020191952429975", "13583140 156 17023446647063261288", "14897335 6 18341607165939552162", "15219456 202 18113621149213371649", "15309172 13 18408606967592314299", "15342168 16 18336556018032882421", "15775835 57 18201718457321219509", "16945 1 18339080359106465218", "1741750 31 18198622336094493288", "1813 80 17555469327255684950", "18175812 5 17894918399381444311", "18186145 218 18343023272233110044", "18219364 16 18335985375513316160", "19049666 15 17533773793680076197", "19422 9 17775281625953400631", "20279233 1 17749111050157297675", "204376 136 18337391646874792544", "20510252 161 17621036899291198880", "20645477 70 18266451010822471759", "20715346 28 17894636937189207265", "21499 59 18413105095283715156", "21501502 16 18339073916903538542", "21524375 3 18340199808198951282", "21639500 275 18411972551067805333", "21730867 7 18334578992761640999", "22096605 113 18336537270415713093", "2255824 54 18270120106625281350", "22854114 111 18411136905050670376", "228727 97 17489588969756525249", "23419403 2 17123449424243253855", "23557571 272 17168438069176999511", "23559900 14 16516250613304560706", "25 1 18412265042994274324", "2748010 2 18337685207810677610", "3060560 45 18269271275021767838", "474 4 18413670214243282224", "6333272 397 18411138073381995387", "633830 44 18059027102570208693", "77492 1 17632290125807475987", "81228 2 17686904225484775866", "8272917 22 18126854798493704959", "84936 182 18131060537348869624", "9981440 41 16983181552360023752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29644, 10, -2 }, { 61, 10, -1 }, { 229, 10, -2 }, { 101, 10, -2 }, { 162, 10, -2 }, { 55, 10, -2 }, { 1, 10, -2 }, { -302, 10, -2 }, { 8, 10, -2 }, { -229, 10, -2 }, { -11, 10, -2 }, { 101, 10, -2 }, { -12, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 639632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1644, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "21", "1 -0.34", "10 -0.15", "11 -0.15", "12 0.48", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.15", "17 0.15", "2 -0.62", "21 0.15", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "3 0.31", "4 -0.14", "6 -0.15", "7 0.17", "8 -0.15", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "3", "1 2 acceptor", "6 2 3 4 6 7 8 rings", "6 5 10 11 13 14 15 rings" } } }, count { heavy-atom 15, 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 } } }