PC-Compounds ::= { { id { id cid 54679943 }, 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, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 35, 14, 15, 7, 14, 29, 12, 15, 30, 7, 8, 9, 20, 21, 22, 23, 24, 25, 26, 27, 28, 13, 14, 15, 12, 13, 16, 17, 18, 31, 19, 32, 19, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3993, 10, -4 }, { -19617, 10, -4 }, { -3389, 10, -4 }, { -21901, 10, -4 }, { 17414, 10, -4 }, { -45015, 10, -4 }, { -3591, 10, -3 }, { -59811, 10, -4 }, { -41869, 10, -4 }, { -91, 10, -3 }, { 21603, 10, -4 }, { 26238, 10, -4 }, { 7452, 10, -4 }, { -15072, 10, -4 }, { 4143, 10, -4 }, { 30679, 10, -4 }, { 39552, 10, -4 }, { 43995, 10, -4 }, { 48424, 10, -4 }, { -43101, 10, -4 }, { -37333, 10, -4 }, { -3831, 10, -3 }, { -66196, 10, -4 }, { -62247, 10, -4 }, { -62329, 10, -4 }, { -31619, 10, -4 }, { -48549, 10, -4 }, { -43122, 10, -4 }, { -17071, 10, -4 }, { 21042, 10, -4 }, { 27595, 10, -4 }, { 43085, 10, -4 }, { 50904, 10, -4 }, { 58774, 10, -4 }, { -5373, 10, -4 } }, y { { -20534, 10, -4 }, { 7447, 10, -4 }, { 26495, 10, -4 }, { -7083, 10, -4 }, { 17835, 10, -4 }, { -579, 10, -4 }, { -10236, 10, -4 }, { -3706, 10, -4 }, { -1164, 10, -4 }, { 3063, 10, -4 }, { -5825, 10, -4 }, { 6961, 10, -4 }, { -7528, 10, -4 }, { 1483, 10, -4 }, { 16766, 10, -4 }, { -16515, 10, -4 }, { 9122, 10, -4 }, { -14402, 10, -4 }, { -1599, 10, -4 }, { 9655, 10, -4 }, { -20531, 10, -4 }, { -9954, 10, -4 }, { 3408, 10, -4 }, { -3057, 10, -4 }, { -13794, 10, -4 }, { 2067, 10, -4 }, { 5465, 10, -4 }, { -11305, 10, -4 }, { -1135, 10, -3 }, { 27012, 10, -4 }, { -2665, 10, -3 }, { 19084, 10, -4 }, { -22778, 10, -4 }, { 18, 10, -4 }, { -2077, 10, -3 } }, z { { -758, 10, -3 }, { -18431, 10, -4 }, { -1677, 10, -4 }, { -338, 10, -4 }, { 2114, 10, -4 }, { 566, 10, -3 }, { -2007, 10, -4 }, { 3314, 10, -4 }, { 20612, 10, -4 }, { -4921, 10, -4 }, { -738, 10, -4 }, { 2533, 10, -4 }, { -457, 10, -3 }, { -8735, 10, -4 }, { -1393, 10, -4 }, { -224, 10, -4 }, { 6231, 10, -4 }, { 3464, 10, -4 }, { 6688, 10, -4 }, { 2187, 10, -4 }, { 1464, 10, -4 }, { -12698, 10, -4 }, { 8654, 10, -4 }, { -7342, 10, -4 }, { 6759, 10, -4 }, { 22702, 10, -4 }, { 2622, 10, -3 }, { 24561, 10, -4 }, { 7519, 10, -4 }, { 4539, 10, -4 }, { -267, 10, -3 }, { 8762, 10, -4 }, { 3815, 10, -4 }, { 9551, 10, -4 }, { -10151, 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 "0342598700000001" }, { 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 { 445277, 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 { 40622, 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 { "10688039 33 18186801357492953949", "11543360 7 15430039842361884526", "11796584 16 16588024610788902571", "12107183 9 17411918175780925891", "12236239 1 17489585684291159919", "12251169 10 18413109489425662047", "12596602 18 17632856464442939931", "12633257 1 18335703879288525059", "12644460 14 18261679293550999520", "12670546 177 11169913891986327419", "13140716 1 18124863819254079640", "13544653 18 18187086148109979191", "14252887 29 18411985736944607530", "14341114 176 18341338850779631435", "14386348 63 17748828527272032907", "14787075 74 18041277781126516826", "14790565 3 17543074932071138708", "15209294 21 17489590056304071299", "15475509 84 17845939511492939952", "15527383 91 18413670222991407329", "15885798 251 18334859407103157545", "16945 1 18270381881140529404", "1813 80 17676493834417606052", "18785283 64 17970632019969425660", "19141452 34 18409165550002313207", "20739085 24 18412554214468275732", "21267235 1 18411419467704224314", "21637258 2 16081077208069980259", "22182313 1 18127690431356887236", "231179 274 13110965309918886106", "23184049 59 18343021111743377214", "23557571 272 17240754052030597621", "23559900 14 16081377396377279542", "26918003 58 18259987089352497435", "2748010 2 18125986193003419204", "465052 167 18334299781248753634", "5104073 3 18197201569924625658", "83771 10 18260828198040329965" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36344, 10, -2 }, { 1066, 10, -2 }, { 186, 10, -2 }, { 115, 10, -2 }, { 792, 10, -2 }, { 56, 10, -2 }, { -17, 10, -2 }, { -287, 10, -2 }, { -426, 10, -2 }, { -12, 10, -1 }, { 2, 10, -1 }, { 115, 10, -2 }, { 5, 10, -2 }, { 25, 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 { 77109, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2024, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 7, 15, 19, 8, 14, 9, 13, 5, 18, 11, 17, 10, 2, 3, 12, 6, 16 } } } } }, 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 { "23", "1 -0.53", "10 0.03", "11 0.03", "12 0.12", "13 0.05", "14 0.62", "15 0.62", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "29 0.37", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "4 -0.73", "5 -0.55", "7 0.3" } }, { 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 { 4, 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 6 8 9 hydrophobe", "6 11 12 16 17 18 19 rings", "6 5 10 11 12 13 15 rings" } } }, count { heavy-atom 19, 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 36 } } }