PC-Compounds ::= { { id { id cid 21140928 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 6, 28, 17, 18, 6, 19, 10, 25, 17, 19, 26, 18, 19, 27, 12, 13, 14, 15, 16, 12, 17, 18, 20, 15, 21, 16, 22, 23, 24 }, order { single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 5586, 10, -3 }, { -32741, 10, -4 }, { -5206, 10, -4 }, { 48266, 10, -4 }, { -51112, 10, -4 }, { 47077, 10, -4 }, { -4175, 10, -3 }, { -28177, 10, -4 }, { 6985, 10, -4 }, { 33341, 10, -4 }, { -17848, 10, -4 }, { -6912, 10, -4 }, { 13231, 10, -4 }, { 13918, 10, -4 }, { 26408, 10, -4 }, { 27095, 10, -4 }, { -31204, 10, -4 }, { -1617, 10, -3 }, { -41059, 10, -4 }, { -7733, 10, -4 }, { 7956, 10, -4 }, { 9185, 10, -4 }, { 31168, 10, -4 }, { 32374, 10, -4 }, { 50017, 10, -4 }, { -51081, 10, -4 }, { -27496, 10, -4 }, { 64193, 10, -4 } }, y { { 4141, 10, -4 }, { 24474, 10, -4 }, { -14374, 10, -4 }, { -17116, 10, -4 }, { -17726, 10, -4 }, { -4926, 10, -4 }, { 3293, 10, -4 }, { -15859, 10, -4 }, { 8826, 10, -4 }, { -212, 10, -4 }, { 5846, 10, -4 }, { 13595, 10, -4 }, { 7412, 10, -4 }, { 5719, 10, -4 }, { 2893, 10, -4 }, { 1201, 10, -4 }, { 12315, 10, -4 }, { -8897, 10, -4 }, { -10602, 10, -4 }, { 24425, 10, -4 }, { 9794, 10, -4 }, { 6778, 10, -4 }, { 1829, 10, -4 }, { -116, 10, -3 }, { -538, 10, -3 }, { 729, 10, -3 }, { -25984, 10, -4 }, { -799, 10, -4 } }, z { { -4098, 10, -4 }, { -1702, 10, -4 }, { 1275, 10, -4 }, { -3368, 10, -4 }, { -157, 10, -4 }, { 2584, 10, -4 }, { -939, 10, -4 }, { 527, 10, -4 }, { 473, 10, -4 }, { 186, 10, -3 }, { -231, 10, -4 }, { -258, 10, -4 }, { 12865, 10, -4 }, { -11225, 10, -4 }, { 13559, 10, -4 }, { -10533, 10, -4 }, { -1033, 10, -4 }, { 592, 10, -4 }, { -191, 10, -4 }, { -838, 10, -4 }, { 22069, 10, -4 }, { -20958, 10, -4 }, { 23269, 10, -4 }, { -19736, 10, -4 }, { 1253, 10, -3 }, { -1468, 10, -4 }, { 1079, 10, -4 }, { -3264, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "014295C000000001" }, { 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 { 50865, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6106, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10465860 250 18059853939772774440", "11046707 91 18408039615424138529", "11796584 16 18269273452886600118", "12236239 1 17676204667207176224", "12403259 226 18271517693542046273", "12403259 415 18060131055051867657", "124424 183 17846492604416956816", "12507560 40 18130216151247353960", "13167823 11 18335419050068722582", "13288520 33 18411702079791882837", "13675066 3 18130781257237096448", "13862211 1 18339361993909809847", "14252887 29 16272216262836067252", "14386348 63 17846502538591630670", "15042514 8 18265899236680377083", "15196674 1 18410293571438201790", "16752209 62 18261381270202044771", "17804303 29 18413106186590562729", "17834072 33 18261114105945763588", "18186145 218 15792021099139456548", "19422 9 18040157326742378796", "200 152 16226042301739080493", "20279233 1 17703793612876327917", "20681677 155 18114464478684529697", "20871999 31 18334295366254293360", "21065201 7 18338226090021399616", "21267235 1 18335426802658947187", "22646028 28 18187081771358988970", "2297311 6 18342465854118652477", "23175994 123 17275387603169593144", "23402539 116 18409163294606244045", "23402655 69 14056990624931941859", "23557571 272 18343587338762197993", "23559900 14 18341043099031377136", "23598291 2 17749681739367798676", "26918003 58 16487258794014459355", "312423 11 18114476650948997901", "3286 77 17489024976363440841", "34797466 226 18130239263046785028", "4214541 1 18410293584022442844", "465052 167 17632864135723879462", "474 4 16807301434735324380", "5104073 3 18271803489171091088", "559249 180 18261669255906369738", "573450 72 18261668190601311208", "59755656 215 18409726232355414223", "69090 78 17560794476848484479", "7364860 26 18194682802759080688", "7495541 125 18130786793655922912", "77492 1 17603302643975966489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34672, 10, -2 }, { 1031, 10, -2 }, { 175, 10, -2 }, { 94, 10, -2 }, { 341, 10, -2 }, { 1, 10, -2 }, { -1, 10, -1 }, { 344, 10, -2 }, { 69, 10, -2 }, { -179, 10, -2 }, { 6, 10, -2 }, { 78, 10, -2 }, { -14, 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 { 747135, 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 { 1871, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "28", "1 -0.51", "10 0.01", "11 0.03", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.62", "18 0.62", "19 0.69", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.36", "26 0.37", "27 0.37", "28 0.4", "3 -0.57", "4 -0.75", "5 -0.57", "6 0.49", "7 -0.49", "8 -0.49", "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 { 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 { "12", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 7 8 11 17 18 19 rings", "6 9 10 13 14 15 16 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 5 } } }