PC-Compounds ::= { { id { id cid 70560832 }, 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 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 31, 9, 4, 5, 6, 7, 5, 8, 19, 9, 20, 21, 22, 23, 24, 25, 26, 10, 11, 13, 27, 14, 28, 13, 14, 15, 29, 30, 16, 17, 18, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 8, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 9, bottom 4, below 20, parity counterclockwise, 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, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -31353, 10, -4 }, { -15099, 10, -4 }, { -29353, 10, -4 }, { -197, 10, -2 }, { -29485, 10, -4 }, { -4037, 10, -3 }, { -24436, 10, -4 }, { -5194, 10, -4 }, { -24458, 10, -4 }, { 2042, 10, -4 }, { 1152, 10, -4 }, { 21967, 10, -4 }, { 15622, 10, -4 }, { 14731, 10, -4 }, { 36937, 10, -4 }, { 43549, 10, -4 }, { 38882, 10, -4 }, { 44565, 10, -4 }, { -2186, 10, -3 }, { -37723, 10, -4 }, { -44193, 10, -4 }, { -36898, 10, -4 }, { -48782, 10, -4 }, { -23542, 10, -4 }, { -14774, 10, -4 }, { -31791, 10, -4 }, { -27, 10, -2 }, { -4206, 10, -4 }, { 20772, 10, -4 }, { 1944, 10, -3 }, { -27947, 10, -4 }, { 42979, 10, -4 }, { 38962, 10, -4 }, { 54193, 10, -4 }, { 33337, 10, -4 }, { 35454, 10, -4 }, { 49456, 10, -4 }, { 41268, 10, -4 }, { 43138, 10, -4 }, { 5533, 10, -3 } }, y { { -26649, 10, -4 }, { -1437, 10, -3 }, { 10006, 10, -4 }, { 643, 10, -3 }, { -3786, 10, -4 }, { 19469, 10, -4 }, { 11397, 10, -4 }, { 4626, 10, -4 }, { -15276, 10, -4 }, { 14898, 10, -4 }, { -7334, 10, -4 }, { 1253, 10, -4 }, { 13212, 10, -4 }, { -9021, 10, -4 }, { -611, 10, -4 }, { 11645, 10, -4 }, { -12615, 10, -4 }, { -3274, 10, -4 }, { 10474, 10, -4 }, { -6109, 10, -4 }, { 17904, 10, -4 }, { 29836, 10, -4 }, { 18237, 10, -4 }, { 22028, 10, -4 }, { 701, 10, -3 }, { 7133, 10, -4 }, { 24351, 10, -4 }, { -15341, 10, -4 }, { 21525, 10, -4 }, { -18405, 10, -4 }, { -34251, 10, -4 }, { 20566, 10, -4 }, { 13962, 10, -4 }, { 9793, 10, -4 }, { -11177, 10, -4 }, { -22024, 10, -4 }, { -13953, 10, -4 }, { -12493, 10, -4 }, { 4942, 10, -4 }, { -4287, 10, -4 } }, z { { -535, 10, -4 }, { -10916, 10, -4 }, { -128, 10, -3 }, { 9637, 10, -4 }, { 4632, 10, -4 }, { 2131, 10, -4 }, { -15295, 10, -4 }, { 675, 10, -3 }, { -3116, 10, -4 }, { 692, 10, -4 }, { 10107, 10, -4 }, { 1355, 10, -4 }, { -2006, 10, -4 }, { 7411, 10, -4 }, { -1627, 10, -4 }, { -8332, 10, -4 }, { -11141, 10, -4 }, { 11531, 10, -4 }, { 19514, 10, -4 }, { 11344, 10, -4 }, { 1228, 10, -3 }, { 1474, 10, -4 }, { -4775, 10, -4 }, { -17864, 10, -4 }, { -17774, 10, -4 }, { -22223, 10, -4 }, { -1814, 10, -4 }, { 1514, 10, -3 }, { -6686, 10, -4 }, { 10189, 10, -4 }, { -5714, 10, -4 }, { -1985, 10, -4 }, { -18016, 10, -4 }, { -10237, 10, -4 }, { -20491, 10, -4 }, { -67, 10, -2 }, { -13707, 10, -4 }, { 16446, 10, -4 }, { 18651, 10, -4 }, { 9724, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434AC4000000001" }, { 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 { 654539, 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 { 305, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18186792569915545802", "11132069 177 18411979139990645224", "11401426 45 18334852801701821992", "11543360 7 18339650039658468936", "121448 382 16805878631764397147", "12173636 292 18270396071317102741", "12403814 3 17676205737070900917", "12500047 106 18201431454695121161", "12670546 177 18335427914981383876", "13296908 3 18343022203018374754", "13583140 156 17275095150657068960", "13705890 14 18131073740615874394", "13760787 5 17312821572212420296", "14115302 16 18341617009910019401", "14251751 93 18410291415206402607", "14289901 80 16056872525269020466", "15375358 24 17632291246656887732", "15775835 57 18259987041833615173", "15788980 27 17967248676961804160", "16752209 62 18200578289981665871", "16945 1 18339071588709257625", "18186145 218 18040436577437655148", "19422 9 18335703879230164766", "19433438 15 18040435477836272108", "19862831 5 18271243824577707928", "200 152 17417809509495542472", "20279233 1 17203322304329276010", "20281475 54 18343026579758789544", "20645476 183 18410852123524349603", "20645477 56 18412544288746139809", "20645477 70 16271927056849723668", "20871999 31 18411981390274004879", "22169311 21 17989203737850899378", "23402539 116 18334852819234884880", "23402655 69 18335989696809429172", "23557571 272 18271817838414103238", "23559900 14 18202565047711128840", "25 1 17894912867241988713", "268830 7 17240480321407642924", "2838139 119 17242152575619972573", "296302 2 17275098427611750544", "34934 24 18335415716942005648", "4175511 318 18261951856296153565", "5104073 3 18407759253007618744", "58051976 100 18409731780998999191", "633830 44 17530691991705451402", "74978 22 18342171180881651033", "81228 2 14493037291280461520", "90525 40 18342739611403038215", "9709674 26 18060423482279494686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35869, 10, -2 }, { 838, 10, -2 }, { 198, 10, -2 }, { 117, 10, -2 }, { 514, 10, -2 }, { 61, 10, -2 }, { 14, 10, -2 }, { -59, 10, -2 }, { 83, 10, -2 }, { -17, 10, -1 }, { 35, 10, -2 }, { 23, 10, -2 }, { 4, 10, -2 }, { -24, 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 { 757144, 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 { 2042, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 2, 4 } } } } }, 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 { "22", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.14", "19 0.1", "2 -0.57", "20 0.1", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.5", "4 -0.07", "5 -0.1", "6 0.09", "7 0.09", "8 -0.03", "9 0.72" } }, { 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 { 36, 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 { "6", "1 1 acceptor", "1 2 acceptor", "3 1 2 9 anion", "3 3 6 7 hydrophobe", "4 15 16 17 18 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }