PC-Compounds ::= { { id { id cid 56973478 }, 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 { br, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 23, 3, 4, 7, 12, 11, 14, 8, 24, 11, 13, 10, 11, 15, 14, 16, 17, 18, 14, 25, 19, 26, 20, 27, 21, 28, 22, 29, 20, 30, 31, 23, 32, 23, 33 }, order { single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 29, 30, 31, 32, 33 }, conformers { { x { { -73416, 10, -4 }, { -13571, 10, -4 }, { -13982, 10, -4 }, { -8695, 10, -4 }, { 14472, 10, -4 }, { 27646, 10, -4 }, { -5559, 10, -4 }, { 791, 10, -3 }, { 31652, 10, -4 }, { 35074, 10, -4 }, { 177, 10, -2 }, { -29982, 10, -4 }, { 10926, 10, -4 }, { 24832, 10, -4 }, { 41476, 10, -4 }, { 48331, 10, -4 }, { -38997, 10, -4 }, { -33914, 10, -4 }, { 54676, 10, -4 }, { 58093, 10, -4 }, { -51942, 10, -4 }, { -46859, 10, -4 }, { -55873, 10, -4 }, { -11029, 10, -4 }, { 3531, 10, -4 }, { 39058, 10, -4 }, { 5125, 10, -3 }, { -36121, 10, -4 }, { -27031, 10, -4 }, { 62304, 10, -4 }, { 6838, 10, -3 }, { -5884, 10, -3 }, { -4976, 10, -3 } }, y { { 12591, 10, -4 }, { -10739, 10, -4 }, { -24701, 10, -4 }, { -6982, 10, -4 }, { -21069, 10, -4 }, { 30798, 10, -4 }, { -1722, 10, -4 }, { 1569, 10, -4 }, { -5142, 10, -4 }, { 8413, 10, -4 }, { -9267, 10, -4 }, { -4332, 10, -4 }, { 1454, 10, -3 }, { 18881, 10, -4 }, { -14911, 10, -4 }, { 12171, 10, -4 }, { -10316, 10, -4 }, { 6696, 10, -4 }, { -11109, 10, -4 }, { 2395, 10, -4 }, { -5269, 10, -4 }, { 11744, 10, -4 }, { 5761, 10, -4 }, { 5913, 10, -4 }, { 22347, 10, -4 }, { -255, 10, -2 }, { 22629, 10, -4 }, { -18871, 10, -4 }, { 11548, 10, -4 }, { -1869, 10, -3 }, { 5316, 10, -4 }, { -10037, 10, -4 }, { 20353, 10, -4 } }, z { { -1958, 10, -4 }, { 3702, 10, -4 }, { -222, 10, -4 }, { 16838, 10, -4 }, { -4154, 10, -4 }, { -2278, 10, -4 }, { -8156, 10, -4 }, { -5675, 10, -4 }, { -1114, 10, -4 }, { -625, 10, -4 }, { -3695, 10, -4 }, { 2141, 10, -4 }, { -5251, 10, -4 }, { -2677, 10, -4 }, { 85, 10, -3 }, { 1831, 10, -4 }, { -6664, 10, -4 }, { 9722, 10, -4 }, { 3297, 10, -4 }, { 3789, 10, -4 }, { -7889, 10, -4 }, { 8497, 10, -4 }, { -309, 10, -4 }, { -12371, 10, -4 }, { -6708, 10, -4 }, { 515, 10, -4 }, { 226, 10, -3 }, { -12709, 10, -4 }, { 16585, 10, -4 }, { 4824, 10, -4 }, { 5697, 10, -4 }, { -14805, 10, -4 }, { 14465, 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 "036558A600000002" }, { 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 { 543201, 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 { 45714, 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 { "10411042 1 17834114143925589238", "10688039 33 17894911789511724540", "10906281 52 18263663838934507254", "11089746 13 18410289224566976573", "11186622 174 18336824195685037611", "11405975 8 18261958556128708666", "11545043 162 17095533923852241889", "12011746 2 18409455782585749318", "12107183 9 17623297065379579635", "12166972 35 18130787875581623352", "12236239 1 17989484134353092519", "12633257 1 18333729143509217360", "128620 24 12535635967854426921", "13167372 99 18342177722438693657", "13402501 40 18187642471082344157", "13533116 47 17703791367194429574", "14123256 10 10519981569528622088", "14170010 4 18409448080965699345", "14251764 18 18334857242196644572", "14790565 3 17396992726673568604", "15142383 8 17022896826777378236", "15183329 4 18412827971182754337", "15196674 1 18410294756516658271", "15238133 3 18334868207617696108", "15527383 91 18260830401648956692", "15788980 27 18201722868431876499", "17349148 13 17988932179605418208", "18335252 114 18337943507761038005", "19141452 34 18334011730798458078", "19489759 90 17489588956845275443", "200 152 18131068247025661735", "20157964 124 18342460318343417535", "20511986 3 18201986738110819971", "20715895 44 18341895169229577609", "20832881 197 18113334181174021474", "21033648 144 18263351658851794468", "21033648 29 17313368055071682509", "21033650 10 16772141118183031345", "21279426 13 17971183738487669086", "21298829 104 18270965635831688809", "21344244 181 12468636067945750656", "21421861 104 17822278056171181314", "21521721 280 8574414444772831678", "21774942 28 17773599304829263097", "21859007 373 17823123546079428317", "22950370 63 7853576807429749615", "23402539 116 18272366482190261661", "23536379 177 18342737408105894811", "23557571 272 13901919907307919394", "23559900 14 18343015627149157786", "2838139 119 18410569575207138309", "335352 9 18410294701251860990", "345986 75 18043512933588967384", "34797466 226 16056883567218669936", "350125 39 18408603647530425437", "351380 180 18410012139326651153", "3545911 37 18341896286211153343", "4017518 198 17418099811100358326", "4073 2 18041283273931071227", "4214541 1 18410855494852091999", "474 4 18409733971674952235", "5104073 3 18261956361437181731", "5385378 56 16588583090023954969", "57724786 102 17603874463058181213", "59755656 215 18261391096876111149", "59755656 520 17749105608966938651", "6328613 192 18262528099627381052", "67856867 119 18272366533434833793", "9971528 1 18271251534460625470", "9981440 41 17328861509494727977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45466, 10, -2 }, { 1573, 10, -2 }, { 216, 10, -2 }, { 92, 10, -2 }, { 1274, 10, -2 }, { 46, 10, -2 }, { -16, 10, -2 }, { 393, 10, -2 }, { -47, 10, -2 }, { -134, 10, -2 }, { 16, 10, -2 }, { 54, 10, -2 }, { -3, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 973038, 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 { 2575, 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 { 2, 11, 5, 14, 16, 13, 8, 4, 15, 6, 9, 12, 1, 7, 3, 10 } } } } }, 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 { "33", "1 -0.11", "10 0.09", "11 0.47", "12 -0.01", "13 -0.14", "14 0.47", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.11", "24 0.42", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.75", "8 0.21", "9 0.09" } }, { 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 { 3, 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 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 12 17 18 21 22 23 rings", "6 8 9 10 11 13 14 rings", "6 9 10 15 16 19 20 rings" } } }, count { heavy-atom 23, 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 3 } } }