PC-Compounds ::= { { id { id cid 54679960 }, 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, 39, 40, 41, 42, 43 }, element { o, o, o, o, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 11, 35, 12, 16, 22, 8, 12, 15, 7, 16, 34, 22, 36, 9, 13, 11, 14, 11, 12, 16, 17, 27, 18, 28, 29, 30, 31, 18, 32, 33, 21, 22, 23, 21, 24, 26, 37, 25, 38, 25, 39, 40, 41, 42, 43 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 12842, 10, -4 }, { 21825, 10, -4 }, { -1937, 10, -4 }, { -23064, 10, -4 }, { 39712, 10, -4 }, { -5409, 10, -4 }, { -19, 10, -1 }, { 44416, 10, -4 }, { 35189, 10, -4 }, { 16492, 10, -4 }, { 2085, 10, -3 }, { 26193, 10, -4 }, { 58082, 10, -4 }, { 39854, 10, -4 }, { 49387, 10, -4 }, { 2113, 10, -4 }, { 62536, 10, -4 }, { 53422, 10, -4 }, { -41666, 10, -4 }, { -64493, 10, -4 }, { -50799, 10, -4 }, { -27075, 10, -4 }, { -46228, 10, -4 }, { -69056, 10, -4 }, { -59924, 10, -4 }, { -74261, 10, -4 }, { 656, 10, -2 }, { 33127, 10, -4 }, { 54536, 10, -4 }, { 56535, 10, -4 }, { 44498, 10, -4 }, { 73119, 10, -4 }, { 5683, 10, -3 }, { -1641, 10, -4 }, { 16801, 10, -4 }, { -22293, 10, -4 }, { -47318, 10, -4 }, { -39459, 10, -4 }, { -79699, 10, -4 }, { -63482, 10, -4 }, { -83791, 10, -4 }, { -705, 10, -2 }, { -76129, 10, -4 } }, y { { 17915, 10, -4 }, { -28889, 10, -4 }, { -15712, 10, -4 }, { 13451, 10, -4 }, { -14228, 10, -4 }, { -3635, 10, -4 }, { -568, 10, -3 }, { -738, 10, -4 }, { 9761, 10, -4 }, { -5986, 10, -4 }, { 6747, 10, -4 }, { -17358, 10, -4 }, { 2304, 10, -4 }, { 23049, 10, -4 }, { -25111, 10, -4 }, { -9047, 10, -4 }, { 15521, 10, -4 }, { 25901, 10, -4 }, { 679, 10, -4 }, { 8582, 10, -4 }, { 11178, 10, -4 }, { 3445, 10, -4 }, { -1242, 10, -3 }, { -4516, 10, -4 }, { -15017, 10, -4 }, { 19806, 10, -4 }, { -5471, 10, -4 }, { 3155, 10, -3 }, { -24284, 10, -4 }, { -24657, 10, -4 }, { -34889, 10, -4 }, { 17671, 10, -4 }, { 36209, 10, -4 }, { 1755, 10, -4 }, { 23808, 10, -4 }, { -13615, 10, -4 }, { 21423, 10, -4 }, { -20896, 10, -4 }, { -6672, 10, -4 }, { -2522, 10, -3 }, { 16412, 10, -4 }, { 27712, 10, -4 }, { 24065, 10, -4 } }, z { { -308, 10, -3 }, { -885, 10, -4 }, { -12864, 10, -4 }, { -571, 10, -3 }, { 762, 10, -4 }, { 6739, 10, -4 }, { 6699, 10, -4 }, { 986, 10, -4 }, { -291, 10, -4 }, { -1986, 10, -4 }, { -1839, 10, -4 }, { -664, 10, -4 }, { 2453, 10, -4 }, { -73, 10, -4 }, { 2069, 10, -4 }, { -3423, 10, -4 }, { 265, 10, -3 }, { 1385, 10, -4 }, { 737, 10, -4 }, { 307, 10, -4 }, { -22, 10, -3 }, { 182, 10, -4 }, { 2224, 10, -4 }, { 1793, 10, -4 }, { 2754, 10, -4 }, { -705, 10, -4 }, { 348, 10, -3 }, { -845, 10, -4 }, { 11692, 10, -4 }, { -6207, 10, -4 }, { 1726, 10, -4 }, { 38, 10, -2 }, { 1571, 10, -4 }, { 14468, 10, -4 }, { -9718, 10, -4 }, { 12082, 10, -4 }, { -1314, 10, -4 }, { 2726, 10, -4 }, { 2225, 10, -4 }, { 3853, 10, -4 }, { -4904, 10, -4 }, { -7286, 10, -4 }, { 9203, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342599800000001" }, { 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 { 834238, 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 { 47233, 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 { "10 15 18187922945721941408", "10411042 1 17906734701313465270", "10595046 47 18342175566538814043", "10835480 77 18409726245298130349", "11578080 2 13624684725318716900", "11719270 70 18272647931023200182", "12107183 9 17764595313260035969", "12236239 1 18131912663054765735", "12403259 415 17895468142399919749", "12616971 3 18059845156221847550", "12730499 353 18410579504580286466", "12788726 201 17203618055777389817", "13167372 99 18342178813186255193", "13533116 47 18341612599115366930", "13785724 45 17838340675228408758", "14251732 16 18410293644531643803", "14251764 18 18259982704159395312", "14341114 176 18408890616186428133", "14461889 52 18262237836393202707", "14933364 13 18410013243291462841", "15183329 4 18412827967320622377", "15196674 1 18410012135131761213", "15400415 2 18410575089549396643", "15419008 145 18262224518538608480", "15475509 35 16588853583054457874", "17844677 252 18339649936484275865", "19427546 62 18336266855423200034", "20157964 124 18412546496179643890", "21033648 29 18198894997809070464", "21130935 74 18409450271911113491", "21267235 1 18340489963927286838", "21344244 78 18199170821088620962", "21859007 373 17386835120195426917", "23081809 10 17917989469505691207", "23559900 14 18411412934853206705", "23569914 2 17687129419506459029", "239999 70 18272376326124091678", "255183 451 17771354063515074430", "3004659 81 18333732385977456474", "335352 9 18411704301566569126", "3383291 50 17096099099337526411", "3411729 13 18335420197299633962", "34797466 226 17988651795645456967", "3545911 37 18409168835066244953", "4073 2 18041284364942448315", "4325135 7 18341330085110082903", "4340502 62 17821727247552332794", "5104073 3 18334864892177055595", "513532 50 18272666640506806292", "59755656 215 18408608067378352702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49665, 10, -2 }, { 1979, 10, -2 }, { 265, 10, -2 }, { 71, 10, -2 }, { 2165, 10, -2 }, { 24, 10, -2 }, { -4, 10, -2 }, { -659, 10, -2 }, { 181, 10, -2 }, { -293, 10, -2 }, { -7, 10, -2 }, { 5, 10, -2 }, { 7, 10, -2 }, { 36, 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 { 1083072, 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 { 2685, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 21, 7, 10, 17, 12, 11, 3, 19, 13, 9, 18, 14, 5, 15, 8, 4, 20, 16, 2 } } } } }, 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 { "37", "1 -0.53", "10 0.03", "11 0.05", "12 0.62", "13 -0.15", "14 -0.15", "15 0.3", "16 0.62", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.14", "21 -0.15", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.37", "35 0.45", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.48", "6 -0.43", "7 -0.43", "8 0.12", "9 0.03" } }, { 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 { 5, 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "6 19 20 21 23 24 25 rings", "6 5 8 9 10 11 12 rings", "6 8 9 13 14 17 18 rings" } } }, count { heavy-atom 26, 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 14 } } }