PC-Compounds ::= { { id { id cid 58844057 }, 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 }, element { s, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 2, 3, 4, 6, 43, 6, 8, 9, 7, 10, 12, 14, 15, 22, 11, 16, 17, 18, 23, 12, 13, 24, 19, 21, 25, 26, 27, 28, 29, 30, 20, 31, 32, 33, 34, 35, 36, 37, 20, 38, 39, 40, 41, 42 }, order { single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -27321, 10, -4 }, { -27129, 10, -4 }, { -35465, 10, -4 }, { -30247, 10, -4 }, { -127, 10, -4 }, { -1074, 10, -3 }, { -822, 10, -3 }, { -3157, 10, -4 }, { 13163, 10, -4 }, { -19333, 10, -4 }, { 15725, 10, -4 }, { 4921, 10, -4 }, { 29015, 10, -4 }, { 2267, 10, -4 }, { 2033, 10, -4 }, { 23968, 10, -4 }, { -19381, 10, -4 }, { -19154, 10, -4 }, { 39628, 10, -4 }, { 37109, 10, -4 }, { 32445, 10, -4 }, { -13357, 10, -4 }, { -2936, 10, -3 }, { 6689, 10, -4 }, { 13018, 10, -4 }, { -2128, 10, -4 }, { -81, 10, -3 }, { 12147, 10, -4 }, { -4323, 10, -4 }, { 1257, 10, -4 }, { 23325, 10, -4 }, { -27982, 10, -4 }, { -20092, 10, -4 }, { -10363, 10, -4 }, { -19484, 10, -4 }, { -278, 10, -2 }, { -10169, 10, -4 }, { 4994, 10, -3 }, { 4539, 10, -3 }, { 28552, 10, -4 }, { 28384, 10, -4 }, { 43275, 10, -4 }, { -25359, 10, -4 } }, y { { 7009, 10, -4 }, { 20471, 10, -4 }, { -2835, 10, -4 }, { 10878, 10, -4 }, { 1028, 10, -3 }, { 1223, 10, -4 }, { -12464, 10, -4 }, { 24981, 10, -4 }, { 5743, 10, -4 }, { -22457, 10, -4 }, { -8175, 10, -4 }, { -17147, 10, -4 }, { -12711, 10, -4 }, { 31959, 10, -4 }, { 32019, 10, -4 }, { 14716, 10, -4 }, { -3124, 10, -3 }, { -3134, 10, -3 }, { -3655, 10, -4 }, { 10032, 10, -4 }, { -27287, 10, -4 }, { 2793, 10, -3 }, { -18877, 10, -4 }, { -2787, 10, -3 }, { 32024, 10, -4 }, { 27391, 10, -4 }, { 42499, 10, -4 }, { 36053, 10, -4 }, { 40751, 10, -4 }, { 25592, 10, -4 }, { 25445, 10, -4 }, { -38029, 10, -4 }, { -25055, 10, -4 }, { -37398, 10, -4 }, { -25242, 10, -4 }, { -38079, 10, -4 }, { -37585, 10, -4 }, { -7088, 10, -4 }, { 17063, 10, -4 }, { -32196, 10, -4 }, { -32164, 10, -4 }, { -28953, 10, -4 }, { 18999, 10, -4 } }, z { { 363, 10, -4 }, { -8865, 10, -4 }, { -655, 10, -3 }, { 14044, 10, -4 }, { 172, 10, -4 }, { 235, 10, -4 }, { 163, 10, -4 }, { 237, 10, -4 }, { 37, 10, -4 }, { 222, 10, -4 }, { -37, 10, -4 }, { 28, 10, -4 }, { -173, 10, -4 }, { 12809, 10, -4 }, { -12402, 10, -4 }, { -29, 10, -4 }, { -12418, 10, -4 }, { 12792, 10, -4 }, { -236, 10, -4 }, { -164, 10, -4 }, { -231, 10, -4 }, { 1821, 10, -4 }, { 1527, 10, -4 }, { -27, 10, -4 }, { 14443, 10, -4 }, { 21774, 10, -4 }, { 12808, 10, -4 }, { -11824, 10, -4 }, { -1438, 10, -3 }, { -21244, 10, -4 }, { -247, 10, -4 }, { -1235, 10, -3 }, { -21433, 10, -4 }, { -13229, 10, -4 }, { 21896, 10, -4 }, { 12951, 10, -4 }, { 13288, 10, -4 }, { -351, 10, -4 }, { -272, 10, -4 }, { 8751, 10, -4 }, { -9155, 10, -4 }, { -336, 10, -4 }, { -18455, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0381E39900000001" }, { 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 { 961625, 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 { 40678, 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 { "10616163 171 18411984701936773006", "10967382 1 18410573972519860806", "11132069 177 18341041939706270112", "11578080 2 16986017179979343971", "11680986 33 18123463041013115873", "12553582 1 18410858733315279978", "13027679 85 18412545448276526709", "13132413 78 18338241595101394316", "13140716 1 18410857663905684770", "13583140 156 16732978708819576352", "14178342 30 18268142235583223240", "14223421 5 18048597319778587523", "14790565 3 18195542388945074496", "15042514 8 18409451345410285618", "15309172 13 18195252113584733281", "15442244 35 18267302032827748714", "16752209 62 17975121055261779826", "16945 1 18339082571293807760", "19591789 44 17762062038665246866", "20510252 161 18125716795079158008", "20739085 24 17976855028196805097", "20905425 154 17621608631994006084", "21267235 1 18410864269359780718", "21501502 16 18410572928996029006", "23184049 59 18339375054150522025", "2334 1 18338800142766103938", "23388829 49 17981043334068786390", "23402539 116 18269543949520382766", "23419403 2 16325327231148956027", "23493267 7 17387136355916174441", "23557571 272 18341622525032818350", "23559900 14 18342170039227030048", "238 59 16249646917959568527", "2748010 2 18340488971177820774", "335352 9 18122342367996972822", "34934 24 18409722980685076986", "350125 39 17905336478192186985", "352729 6 18267586801675110254", "5104073 3 18410853309267419290", "589210 1 18123189266859889417", "6992083 37 18412273838923753361", "7364860 26 17837491121742470864", "7471813 234 17698145593548954599", "7832392 63 18412265064305677914", "81228 2 18338238163501418650", "8809292 202 18336550430348800562", "9709674 26 18341332206555259062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41841, 10, -2 }, { 559, 10, -2 }, { 428, 10, -2 }, { 103, 10, -2 }, { 2, 10, 0 }, { 16, 10, -2 }, { 8, 10, -2 }, { -188, 10, -2 }, { -9, 10, -2 }, { -96, 10, -2 }, { -4, 10, -2 }, { -61, 10, -2 }, { 19, 10, -2 }, { 1, 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 { 88415, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1 } } } } }, 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 { "20", "1 1.49", "10 0.14", "12 -0.15", "13 -0.14", "16 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.14", "24 0.15", "3 -0.65", "31 0.15", "38 0.15", "39 0.15", "4 -0.65", "43 0.5", "5 -0.14", "6 -0.01", "7 -0.14", "8 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 { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 10 17 18 hydrophobe", "3 8 14 15 hydrophobe", "4 1 2 3 4 anion", "6 5 6 7 9 11 12 rings", "6 9 11 13 16 19 20 rings" } } }, count { heavy-atom 21, 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 1 } } }