PC-Compounds ::= { { id { id cid 73774674 }, 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, 41, 42, 43, 44, 45, 46 }, element { o, n, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25 }, aid2 { 11, 10, 17, 4, 17, 39, 18, 40, 8, 9, 13, 14, 7, 12, 15, 16, 10, 11, 10, 26, 27, 11, 28, 29, 17, 18, 30, 31, 32, 33, 34, 35, 19, 20, 36, 37, 38, 23, 21, 41, 22, 42, 24, 43, 24, 44, 25, 45, 46 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, triple, single, single } }, stereo { tetrahedral { center 6, above 7, top 12, bottom 15, below 16, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -14356, 10, -4 }, { -9472, 10, -4 }, { 12, 10, -1 }, { 24471, 10, -4 }, { -38552, 10, -4 }, { 4946, 10, -4 }, { -10356, 10, -4 }, { -3115, 10, -3 }, { -34192, 10, -4 }, { -16198, 10, -4 }, { -19158, 10, -4 }, { 1165, 10, -3 }, { -35602, 10, -4 }, { -53719, 10, -4 }, { 10343, 10, -4 }, { 7699, 10, -4 }, { 3439, 10, -4 }, { 24188, 10, -4 }, { 8774, 10, -4 }, { 16798, 10, -4 }, { 1366, 10, -3 }, { 21684, 10, -4 }, { 36324, 10, -4 }, { 20116, 10, -4 }, { 46663, 10, -4 }, { -33156, 10, -4 }, { -35139, 10, -4 }, { -37651, 10, -4 }, { -38525, 10, -4 }, { -40929, 10, -4 }, { -38837, 10, -4 }, { -24949, 10, -4 }, { -59305, 10, -4 }, { -56427, 10, -4 }, { -57143, 10, -4 }, { 18425, 10, -4 }, { 3113, 10, -4 }, { 3695, 10, -4 }, { 9665, 10, -4 }, { 3269, 10, -3 }, { 3764, 10, -4 }, { 18263, 10, -4 }, { 12435, 10, -4 }, { 26711, 10, -4 }, { 2392, 10, -3 }, { 55829, 10, -4 } }, y { { 20054, 10, -4 }, { -23678, 10, -4 }, { -3378, 10, -3 }, { -29342, 10, -4 }, { -184, 10, -4 }, { -221, 10, -4 }, { -1531, 10, -4 }, { -13632, 10, -4 }, { 8427, 10, -4 }, { -12465, 10, -4 }, { 9841, 10, -4 }, { -12383, 10, -4 }, { 6987, 10, -4 }, { -2679, 10, -4 }, { 12306, 10, -4 }, { -615, 10, -4 }, { -23746, 10, -4 }, { -16916, 10, -4 }, { 13659, 10, -4 }, { 22288, 10, -4 }, { 24994, 10, -4 }, { 33624, 10, -4 }, { -10657, 10, -4 }, { 34976, 10, -4 }, { -5327, 10, -4 }, { -19306, 10, -4 }, { -19677, 10, -4 }, { 4132, 10, -4 }, { 18469, 10, -4 }, { 16549, 10, -4 }, { 896, 10, -4 }, { 9098, 10, -4 }, { 674, 10, -3 }, { -7714, 10, -4 }, { -8985, 10, -4 }, { -413, 10, -4 }, { 7749, 10, -4 }, { -9796, 10, -4 }, { -42274, 10, -4 }, { -35213, 10, -4 }, { 602, 10, -3 }, { 21709, 10, -4 }, { 2605, 10, -3 }, { 414, 10, -2 }, { 43802, 10, -4 }, { -585, 10, -4 } }, z { { 15051, 10, -4 }, { -4391, 10, -4 }, { -7875, 10, -4 }, { -5961, 10, -4 }, { -2717, 10, -4 }, { 7496, 10, -4 }, { 5595, 10, -4 }, { -1935, 10, -4 }, { 9152, 10, -4 }, { 108, 10, -4 }, { 1013, 10, -3 }, { 179, 10, -3 }, { -1605, 10, -3 }, { -1893, 10, -4 }, { 313, 10, -4 }, { 22754, 10, -4 }, { -3722, 10, -4 }, { -97, 10, -4 }, { -13481, 10, -4 }, { 7609, 10, -4 }, { -1998, 10, -3 }, { 1113, 10, -4 }, { 3357, 10, -4 }, { -12682, 10, -4 }, { 6314, 10, -4 }, { -11128, 10, -4 }, { 6329, 10, -4 }, { 18637, 10, -4 }, { 8288, 10, -4 }, { -16615, 10, -4 }, { -24568, 10, -4 }, { -17408, 10, -4 }, { -232, 10, -3 }, { 7456, 10, -4 }, { -10175, 10, -4 }, { 25043, 10, -4 }, { 28139, 10, -4 }, { 27265, 10, -4 }, { -1284, 10, -3 }, { -6216, 10, -4 }, { -19366, 10, -4 }, { 18337, 10, -4 }, { -30719, 10, -4 }, { 6789, 10, -4 }, { -1774, 10, -3 }, { 894, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0465B65200000001" }, { 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 { 89025, 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 { 52571, 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 { "10863032 1 18194683897932874077", "10930396 42 18044344250996116112", "1100329 8 18341327907039807570", "11370993 70 18196930200257278100", "11578080 2 17338685216497074592", "11640471 11 17319567286038701557", "12035758 1 18263061319526736848", "12035759 4 18268731517970476292", "12422481 6 17973689702161993264", "12788726 201 17681264469975102218", "13132413 78 18057889043405092856", "13134695 92 18041275487387101548", "13140716 1 18267870651768768459", "13149001 5 17750258982930085610", "133893 2 17969530188832319881", "13583140 156 17748543740844096811", "13681431 1 18262534584494884020", "14170010 4 18411695474617445745", "14181834 199 18335706061026162860", "14713325 29 17249216164369698802", "14787075 74 17346020247755350282", "14955137 171 18051729635528043834", "15463212 79 17107072430839884428", "1601671 61 18409726236349285206", "16945 1 18343310240468029410", "17357779 13 18192415382048548477", "17492 54 18187943784828921508", "17980427 23 18131068195143429168", "1813 80 18262521364437866834", "18769570 83 17169543009063553116", "18785283 64 18261968439222749557", "19591789 44 16898777688156715883", "20642791 178 18337399330270481272", "20691752 17 18046639901413724898", "20739085 24 17838647481684218059", "20905425 154 17550116200413918334", "21304253 335 18130791113944460929", "21330990 113 18269552746219988410", "21524375 3 17826793947288317393", "22149856 69 18270684303269413579", "2334 1 17981887758835595962", "23419403 2 17410450387512288218", "23558518 356 17973436891111440771", "23559900 14 18342448279186077289", "25222932 49 15258272130284353407", "3380486 145 17976552606511637008", "350125 39 18265619972988980879", "394222 165 17971179576633009881", "4409770 3 17109589779526997399", "46194498 28 18260260846457619845", "5845 1 17900556574812963924", "59554788 191 18338232786139703438", "6443956 14 18339361851220827636", "6992083 37 17766578853832952793", "7364860 26 18411699915207681833", "7495541 125 17821738247047973739", "81228 2 17539990376752503256", "9981440 41 17470729274560597416" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49368, 10, -2 }, { 692, 10, -2 }, { 383, 10, -2 }, { 151, 10, -2 }, { 562, 10, -2 }, { 63, 10, -2 }, { -1, 10, -1 }, { -36, 10, -2 }, { 26, 10, -2 }, { -383, 10, -2 }, { 144, 10, -2 }, { -7, 10, -2 }, { 79, 10, -2 }, { -57, 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 { 1091842, 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 { 2632, 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, 2, 3, 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 { "29", "1 -0.57", "10 0.03", "11 0.49", "12 -0.12", "15 -0.14", "17 0.49", "18 0.16", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.06", "24 -0.15", "25 -0.18", "3 -0.45", "39 0.4", "4 -0.5", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.18", "6 0.42", "7 -0.12", "8 0.14", "9 0.06" } }, { 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 { 22, 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 { "10", "1 1 acceptor", "1 25 hydrophobe", "1 3 donor", "1 4 donor", "3 2 3 17 cation", "3 5 13 14 hydrophobe", "5 3 4 12 17 18 rings", "6 15 19 20 21 22 24 rings", "6 2 6 7 10 12 17 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }