PC-Compounds ::= { { id { id cid 53299658 }, 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, 34, 35 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 3, 8, 13, 5, 31, 5, 13, 14, 16, 15, 17, 9, 10, 22, 11, 23, 24, 12, 25, 26, 12, 27, 28, 29, 30, 14, 15, 17, 18, 19, 20, 32, 21, 33, 21, 34, 35 }, order { double, single, single, single, single, single, double, single, single, double, single, double, 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, single } }, stereo { planar { left 13, ltop 2, lbottom 4, right 14, rtop 6, rbottom 15, parity same, type planar } }, 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, 34, 35 }, conformers { { x { { -6176, 10, -4 }, { -21327, 10, -4 }, { -30323, 10, -4 }, { -11403, 10, -4 }, { -23917, 10, -4 }, { 13639, 10, -4 }, { 16229, 10, -4 }, { -25497, 10, -4 }, { -20893, 10, -4 }, { -40671, 10, -4 }, { -31185, 10, -4 }, { -43865, 10, -4 }, { -9389, 10, -4 }, { 2737, 10, -4 }, { 372, 10, -3 }, { 25113, 10, -4 }, { 265, 10, -2 }, { 37335, 10, -4 }, { 39981, 10, -4 }, { 49038, 10, -4 }, { 50356, 10, -4 }, { -24057, 10, -4 }, { -21534, 10, -4 }, { -1118, 10, -3 }, { -46333, 10, -4 }, { -43702, 10, -4 }, { -27642, 10, -4 }, { -33014, 10, -4 }, { -52301, 10, -4 }, { -46771, 10, -4 }, { -39115, 10, -4 }, { 3652, 10, -3 }, { 41148, 10, -4 }, { 58068, 10, -4 }, { 60294, 10, -4 } }, y { { -16114, 10, -4 }, { 4594, 10, -4 }, { 14575, 10, -4 }, { 23875, 10, -4 }, { 26327, 10, -4 }, { 1218, 10, -3 }, { -15232, 10, -4 }, { -9245, 10, -4 }, { -15537, 10, -4 }, { -10259, 10, -4 }, { -11048, 10, -4 }, { -7597, 10, -4 }, { 10495, 10, -4 }, { 4841, 10, -4 }, { -9657, 10, -4 }, { 6266, 10, -4 }, { -8249, 10, -4 }, { 1365, 10, -3 }, { -14323, 10, -4 }, { 7202, 10, -4 }, { -6745, 10, -4 }, { -14363, 10, -4 }, { -26484, 10, -4 }, { -13148, 10, -4 }, { -3876, 10, -4 }, { -20575, 10, -4 }, { -2166, 10, -4 }, { -18856, 10, -4 }, { -13774, 10, -4 }, { 2807, 10, -4 }, { 15098, 10, -4 }, { 24153, 10, -4 }, { -24808, 10, -4 }, { 12493, 10, -4 }, { -11065, 10, -4 } }, z { { 9488, 10, -4 }, { 6383, 10, -4 }, { 4025, 10, -4 }, { 128, 10, -4 }, { 893, 10, -4 }, { -1089, 10, -4 }, { 5454, 10, -4 }, { 5606, 10, -4 }, { -7487, 10, -4 }, { 4661, 10, -4 }, { -17839, 10, -4 }, { -10031, 10, -4 }, { 3208, 10, -4 }, { 2619, 10, -4 }, { 6158, 10, -4 }, { -1524, 10, -4 }, { 1934, 10, -4 }, { -5467, 10, -4 }, { 1188, 10, -4 }, { -581, 10, -3 }, { -2496, 10, -4 }, { 1524, 10, -3 }, { -6694, 10, -4 }, { -11866, 10, -4 }, { 11506, 10, -4 }, { 6956, 10, -4 }, { -23205, 10, -4 }, { -25293, 10, -4 }, { -13306, 10, -4 }, { -11808, 10, -4 }, { 8999, 10, -4 }, { -7995, 10, -4 }, { 3651, 10, -4 }, { -8681, 10, -4 }, { -3087, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49CA00000002" }, { 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 { 1241978, 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 { 40692, 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 { "10062212 137 18339074891797597058", "10616163 171 18341052925947978014", "11045515 52 18114176484438100277", "11046707 91 17846497058345359615", "11578080 2 17631430372123728609", "12236239 1 18202288034941967475", "12403260 363 18407755946151799272", "12403814 3 18201444679347844299", "12553582 1 18270391802040359283", "12788726 201 18341040814588258729", "128620 24 18408603690664168814", "13167823 11 18412266116873157494", "13224815 77 18410570695544145200", "14251751 93 18341613659692681676", "15196674 1 18408609132609278920", "15442244 35 18191024509036014098", "15536298 74 18411703179968116424", "16752209 62 18270666602537632751", "16945 1 18338793541116221835", "17349148 13 18187358848790329106", "17492 89 18338801104797229898", "18186145 218 17531248353115938482", "19784866 140 18408879663988551531", "19862831 5 18186792599790477343", "200 152 18412259557983381830", "20300324 65 18343302578166914081", "21267235 1 18337402590509738442", "21501502 16 18337108969322972440", "21634736 98 18340200916115982060", "21637258 2 16343413008010081071", "21709351 56 18334014952619782540", "23402539 116 18409729552006022028", "23402655 69 18410291380740928972", "23557571 272 17918277532645703440", "23559900 14 18265614480264035488", "25147074 1 18264480689953170075", "2871803 45 18335698355854736278", "335352 9 18047194042873953494", "34934 24 18262800636428891497", "4028521 119 18187359943511201823", "4214541 1 18339083696586094168", "474 4 17386579084515907044", "5104073 3 18409452453796269648", "559249 180 18266737987747318158", "57096353 35 18408610287876328036", "602551 16 16415473904661718342", "603831 33 18410565197738326662", "633830 44 17749963163273970930", "90525 40 18272367525598542655", "9709674 26 18338809939834562374", "9981440 41 17397830567270882744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39641, 10, -2 }, { 939, 10, -2 }, { 216, 10, -2 }, { 1, 10, 0 }, { 573, 10, -2 }, { 104, 10, -2 }, { -28, 10, -2 }, { -163, 10, -2 }, { -222, 10, -2 }, { -79, 10, -2 }, { 7, 10, -2 }, { -74, 10, -2 }, { -31, 10, -2 }, { -83, 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 { 888611, 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 { 2071, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 1 } } } } }, 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 { "22", "1 -0.57", "13 0.27", "14 0.19", "15 0.77", "16 0.44", "17 0.44", "18 -0.14", "19 -0.14", "2 -0.49", "20 -0.15", "21 -0.15", "3 -0.29", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.17", "5 -0.06", "6 -0.62", "7 -0.66", "8 0.37" } }, { 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 { 24, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "5 2 3 4 5 13 rings", "5 8 9 10 11 12 rings", "6 16 17 18 19 20 21 rings", "6 6 7 14 15 16 17 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }