PC-Compounds ::= { { id { id cid 63124483 }, 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, 36, 37, 38 }, element { s, o, o, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 15, 13, 34, 13, 9, 10, 12, 14, 16, 7, 8, 11, 13, 9, 21, 22, 10, 23, 24, 25, 26, 27, 28, 29, 30, 31, 14, 32, 33, 16, 17, 18, 19, 35, 20, 36, 20, 37, 38 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 21926, 10, -4 }, { -48169, 10, -4 }, { -48772, 10, -4 }, { -10147, 10, -4 }, { 20255, 10, -4 }, { -36431, 10, -4 }, { -23531, 10, -4 }, { -32843, 10, -4 }, { -13218, 10, -4 }, { -22201, 10, -4 }, { -44589, 10, -4 }, { 132, 10, -4 }, { -45091, 10, -4 }, { 13852, 10, -4 }, { 35335, 10, -4 }, { 32595, 10, -4 }, { 4741, 10, -3 }, { 42301, 10, -4 }, { 56844, 10, -4 }, { 54343, 10, -4 }, { -25636, 10, -4 }, { -18925, 10, -4 }, { -29039, 10, -4 }, { -41767, 10, -4 }, { -16943, 10, -4 }, { -4205, 10, -4 }, { -19687, 10, -4 }, { -26237, 10, -4 }, { -39388, 10, -4 }, { -46866, 10, -4 }, { -54195, 10, -4 }, { 44, 10, -3 }, { -2064, 10, -4 }, { -53717, 10, -4 }, { 49431, 10, -4 }, { 4045, 10, -3 }, { 66255, 10, -4 }, { 61798, 10, -4 } }, y { { 16994, 10, -4 }, { -19426, 10, -4 }, { 121, 10, -4 }, { 7979, 10, -4 }, { -4201, 10, -4 }, { -1002, 10, -4 }, { -9216, 10, -4 }, { 13807, 10, -4 }, { -6356, 10, -4 }, { 15852, 10, -4 }, { -2233, 10, -4 }, { 10478, 10, -4 }, { -6384, 10, -4 }, { 6675, 10, -4 }, { 6156, 10, -4 }, { -464, 10, -3 }, { 7136, 10, -4 }, { -148, 10, -2 }, { -3053, 10, -4 }, { -13888, 10, -4 }, { -1998, 10, -3 }, { -6903, 10, -4 }, { 18085, 10, -4 }, { 19628, 10, -4 }, { -10104, 10, -4 }, { -12109, 10, -4 }, { 2653, 10, -3 }, { 13335, 10, -4 }, { 2025, 10, -4 }, { -12666, 10, -4 }, { 2986, 10, -4 }, { 21151, 10, -4 }, { 5197, 10, -4 }, { -23056, 10, -4 }, { 15567, 10, -4 }, { -2331, 10, -3 }, { -2487, 10, -4 }, { -21719, 10, -4 } }, z { { 3417, 10, -4 }, { -1735, 10, -4 }, { -13446, 10, -4 }, { -2373, 10, -4 }, { -11185, 10, -4 }, { 7682, 10, -4 }, { 9347, 10, -4 }, { 5569, 10, -4 }, { -1602, 10, -4 }, { -5247, 10, -4 }, { 20293, 10, -4 }, { -12477, 10, -4 }, { -3779, 10, -4 }, { -7578, 10, -4 }, { 3586, 10, -4 }, { -4864, 10, -4 }, { 10687, 10, -4 }, { -6239, 10, -4 }, { 9148, 10, -4 }, { 799, 10, -4 }, { 9477, 10, -4 }, { 19056, 10, -4 }, { 14951, 10, -4 }, { 2937, 10, -4 }, { -11227, 10, -4 }, { 819, 10, -4 }, { -5449, 10, -4 }, { -15131, 10, -4 }, { 28957, 10, -4 }, { 22788, 10, -4 }, { 19379, 10, -4 }, { -1508, 10, -3 }, { -21852, 10, -4 }, { -8964, 10, -4 }, { 17223, 10, -4 }, { -12734, 10, -4 }, { 14554, 10, -4 }, { -274, 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 "03C3340300000001" }, { 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 { 375628, 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 { 40723, 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 { "10354089 29 16845570929351104872", "10366900 7 18271250520579474008", "10498660 4 11383830442080818130", "10670039 82 13470424274759716914", "10803635 8 15791729706914435067", "11046707 91 17385726876477352044", "11315181 36 18333730221382848676", "11595378 159 14836130914167415738", "11796584 16 16877941629155909410", "12107183 9 17054447149886110402", "12236239 1 15430037652155247818", "12390115 104 9439142969677310159", "12403259 118 16200435758244138321", "12507557 5 16702301252341828121", "12596602 18 16917347035153348322", "12633257 1 18202010953104747656", "12730499 353 9583522057349083916", "12788726 201 13985202376930768749", "128620 24 12247683768144535954", "12892183 10 17846780676663842216", "13544653 18 18409733962679238452", "13583140 156 17131824348746025245", "13675066 3 18272086068070693876", "13914758 101 18339917131164375197", "14252887 29 18201722804555934926", "14341114 176 18343589534076009960", "14341114 328 16558757818680687059", "14528608 73 11097858505661822658", "14848160 23 18409724084433617431", "15183329 4 14129051504456502887", "15188451 53 18412537739031646623", "15788980 27 17894631460984644135", "15880784 105 18202002139847862354", "16752209 62 16370993097040222165", "17349148 13 18187653521911455087", "17844677 252 18341615897708850408", "17857418 61 18409162208005885086", "17870717 6 16660364779620948019", "17959699 21 8718835296696067742", "1813 80 17458349628524880180", "18222031 100 17967813855850401436", "18785283 64 18269267036543531592", "18927931 339 18335709325528316543", "19377110 9 16487259906585114455", "193927 3 17894641352415678608", "19489759 90 18113330895450199653", "19862831 5 13984660356268597068", "200 152 18131345319866687533", "20325693 3 13839984426490521083", "20374829 77 17748824115891992926", "20645477 56 11384111946890314565", "21033648 29 17631716185070025464", "21065199 12 18202000997766291576", "21637258 2 17386277706834755074", "21673915 165 18413106177821702366", "22646028 1 18335424573127562053", "22854114 59 17917993879972952116", "23198884 109 11963390739185075839", "23402539 116 18413102849443321213", "23402655 69 10737289047916700712", "23559900 14 18187359977918835181", "26918003 58 18273213075577945465", "2916195 48 12391505386884969866", "29717793 49 14924222678263411026", "3004659 81 14562525176942406488", "312425 54 18201446839210317386", "314173 85 17967816033177501588", "339767 52 17022614286848991386", "3472631 163 12751234787760971000", "351380 180 18342173375456646577", "351380 3 16877949330079587978", "4325135 7 15841547500911353469", "44062 13 16588310535715735059", "5104073 3 18060702771054353594", "542803 24 14979955874133507472", "543368 44 8646765591072066855", "559249 180 17168134599092556369", "5924683 9 18131348635613192351", "59755656 215 17822566115042573239", "602551 16 17967534558659402090", "633830 44 8718825366837154848", "7495541 125 17060049397752343618", "960060 61 13695586659367602370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39374, 10, -2 }, { 1349, 10, -2 }, { 163, 10, -2 }, { 131, 10, -2 }, { 33, 10, -1 }, { 4, 10, -2 }, { 26, 10, -2 }, { -483, 10, -2 }, { 29, 10, -1 }, { -2, 10, -2 }, { -9, 10, -2 }, { -79, 10, -2 }, { 2, 10, -2 }, { 52, 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 { 831081, 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 { 2232, 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, 74, 139, 117, 93, 40, 71, 122, 121, 37, 53, 137, 28, 25, 54, 133, 100, 107, 86, 52, 108, 22, 143, 111, 76, 123, 91, 92, 77, 134, 57, 18, 99, 24, 32, 59, 20, 104, 135, 85, 82, 120, 34, 90, 26, 124, 63, 80, 113, 78, 6, 106, 29, 48, 95, 89, 38, 97, 62, 60, 31, 75, 3, 116, 46, 23, 10, 45, 129, 42, 2, 110, 84, 72, 88, 58, 73, 44, 81, 50, 125, 67, 87, 132, 112, 5, 118, 51, 103, 30, 79, 102, 64, 94, 12, 83, 136, 15, 127, 13, 27, 138, 16, 131, 66, 141, 126, 101, 65, 47, 68, 114, 70, 140, 56, 128, 14, 43, 69, 55, 4, 109, 11, 21, 49, 8, 9, 35, 61, 36, 98, 142, 105, 130, 17, 119, 39, 19, 41, 7, 96, 33, 115 } } } } }, 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 -0.08", "10 0.27", "12 0.45", "13 0.66", "14 0.2", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "34 0.5", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.81", "5 -0.57", "6 0.06", "9 0.27" } }, { 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 { 42, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 13 anion", "5 1 5 14 15 16 rings", "6 15 16 17 18 19 20 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 20, 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 } } }