PC-Compounds ::= { { id { id cid 71216740 }, 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 }, element { o, o, o, o, 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, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 10, 29, 10, 11, 33, 11, 6, 7, 8, 10, 9, 11, 18, 12, 13, 19, 20, 21, 22, 23, 24, 14, 25, 15, 26, 16, 27, 16, 28, 17, 30, 31, 32 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 11, below 18, parity any, type tetrahedral } }, 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 }, conformers { { x { { 7273, 10, -4 }, { 21232, 10, -4 }, { 4113, 10, -4 }, { 20854, 10, -4 }, { 10331, 10, -4 }, { 18039, 10, -4 }, { -4882, 10, -4 }, { 1526, 10, -3 }, { 33338, 10, -4 }, { 13655, 10, -4 }, { 14716, 10, -4 }, { -10788, 10, -4 }, { -12719, 10, -4 }, { -24529, 10, -4 }, { -26461, 10, -4 }, { -32367, 10, -4 }, { -47062, 10, -4 }, { 15223, 10, -4 }, { 25852, 10, -4 }, { 1404, 10, -3 }, { 9974, 10, -4 }, { 37848, 10, -4 }, { 36953, 10, -4 }, { 37478, 10, -4 }, { -4912, 10, -4 }, { -8628, 10, -4 }, { -29016, 10, -4 }, { -32462, 10, -4 }, { 9458, 10, -4 }, { -49205, 10, -4 }, { -52442, 10, -4 }, { -51037, 10, -4 }, { 2106, 10, -4 } }, y { { -28791, 10, -4 }, { -21859, 10, -4 }, { 25139, 10, -4 }, { 26415, 10, -4 }, { -5017, 10, -4 }, { 5671, 10, -4 }, { -2825, 10, -4 }, { -4572, 10, -4 }, { 4298, 10, -4 }, { -19196, 10, -4 }, { 20019, 10, -4 }, { -3499, 10, -4 }, { -204, 10, -4 }, { -155, 10, -3 }, { 1746, 10, -4 }, { 1075, 10, -4 }, { 3152, 10, -4 }, { 4685, 10, -4 }, { -7283, 10, -4 }, { 5334, 10, -4 }, { -11779, 10, -4 }, { 12077, 10, -4 }, { -5249, 10, -4 }, { 5705, 10, -4 }, { -5632, 10, -4 }, { 504, 10, -4 }, { -2104, 10, -4 }, { 3817, 10, -4 }, { -3781, 10, -3 }, { 13753, 10, -4 }, { -14, 10, -3 }, { -2613, 10, -4 }, { 34334, 10, -4 } }, z { { -5276, 10, -4 }, { 11185, 10, -4 }, { 8059, 10, -4 }, { -7151, 10, -4 }, { -3249, 10, -4 }, { 5402, 10, -4 }, { -1718, 10, -4 }, { -1793, 10, -3 }, { 5192, 10, -4 }, { 1957, 10, -4 }, { 13, 10, -2 }, { 10902, 10, -4 }, { -12956, 10, -4 }, { 12282, 10, -4 }, { -11573, 10, -4 }, { 1046, 10, -4 }, { 2528, 10, -4 }, { 15976, 10, -4 }, { -18672, 10, -4 }, { -22431, 10, -4 }, { -2429, 10, -3 }, { 11481, 10, -4 }, { 9026, 10, -4 }, { -4844, 10, -4 }, { 19786, 10, -4 }, { -2297, 10, -3 }, { 22165, 10, -4 }, { -20395, 10, -4 }, { -2097, 10, -4 }, { 4208, 10, -4 }, { -6427, 10, -4 }, { 1095, 10, -3 }, { 5294, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043EAE6400000001" }, { 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 { 513863, 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 { 45791, 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 { "104564 63 18198342849592890016", "10980938 120 18342461430629287753", "12326174 3 18272093768625191966", "12423570 1 15445600319860041866", "13134695 92 18116413869877134350", "13538477 17 17274811472367592103", "14289901 80 18412267268283167267", "14817 1 13655177347698942756", "15219456 202 18040707022669330767", "15775835 57 18128535062150471949", "16945 1 18114448029165182734", "1813 80 17699864916529536758", "18186145 218 18271251530355392991", "19049666 15 17823687573763295325", "19765921 60 17915735586184643745", "19786989 88 18262234533921768149", "20539784 86 18408044013375561227", "20559304 39 18272090440120262075", "21501502 16 18191863650681540155", "21524375 3 18054504982980625780", "21639500 275 18338784711011737669", "21730867 7 18334575737287310923", "21947302 44 18335140899322774841", "2255824 54 18413112757679522599", "23175994 123 18189057499549768922", "23419403 2 17680397019503139214", "23558518 356 17832698350894774194", "23598291 2 17916855838315065391", "25 1 18198351834353236868", "2748010 2 18121231032239750128", "3060560 45 18272654527971355686", "31174 14 18333449829101523175", "3286 77 18187643553640591831", "474 4 18340486780670848249", "7364860 26 18410577262285604415", "77492 1 17632568349393807751", "81228 2 17329982504574395434", "8272917 22 18341620282975363555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32637, 10, -2 }, { 546, 10, -2 }, { 235, 10, -2 }, { 133, 10, -2 }, { 55, 10, -1 }, { 7, 10, -2 }, { 3, 10, -1 }, { 91, 10, -2 }, { -65, 10, -2 }, { -238, 10, -2 }, { -15, 10, -2 }, { 5, 10, -2 }, { -14, 10, -2 }, { -13, 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 { 678563, 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 { 1853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 14, 12, 21, 27, 10, 13, 22, 3, 5, 20, 28, 25, 26, 2, 4, 29, 16, 23, 19, 9, 30, 17, 24, 15, 7, 11, 8, 18, 6 } } } } }, 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 { "21", "1 -0.65", "10 0.66", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.14", "2 -0.57", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.65", "33 0.5", "4 -0.57", "5 0.2", "6 0.06", "7 -0.14" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "1 9 hydrophobe", "3 1 2 10 anion", "3 3 4 11 anion", "6 7 12 13 14 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }