PC-Compounds ::= { { id { id cid 3291246 }, 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 }, element { cl, cl, o, o, o, n, n, 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, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 15, 16, 9, 11, 13, 9, 10, 11, 11, 13, 25, 9, 12, 13, 17, 22, 23, 14, 24, 15, 16, 18, 19, 21, 26, 20, 27, 20, 28, 29, 30, 31 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 13, right 12, rtop 14, rbottom 24, parity any, type planar } }, 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 }, conformers { { x { { -18442, 10, -4 }, { -23342, 10, -4 }, { 17824, 10, -4 }, { 34426, 10, -4 }, { -10845, 10, -4 }, { 26539, 10, -4 }, { 11937, 10, -4 }, { 2612, 10, -4 }, { 16162, 10, -4 }, { 40028, 10, -4 }, { 25062, 10, -4 }, { -799, 10, -3 }, { 295, 10, -4 }, { -21997, 10, -4 }, { -2749, 10, -3 }, { -2965, 10, -3 }, { 46491, 10, -4 }, { -40778, 10, -4 }, { -42939, 10, -4 }, { -48502, 10, -4 }, { 50597, 10, -4 }, { 46188, 10, -4 }, { 39671, 10, -4 }, { -6777, 10, -4 }, { 10788, 10, -4 }, { 48014, 10, -4 }, { -45276, 10, -4 }, { -49104, 10, -4 }, { -58848, 10, -4 }, { 55269, 10, -4 }, { 49373, 10, -4 } }, y { { -21174, 10, -4 }, { 1056, 10, -3 }, { -14837, 10, -4 }, { 21988, 10, -4 }, { 14904, 10, -4 }, { 3605, 10, -4 }, { 18041, 10, -4 }, { -581, 10, -4 }, { -4794, 10, -4 }, { -76, 10, -4 }, { 14989, 10, -4 }, { -7864, 10, -4 }, { 11335, 10, -4 }, { -5095, 10, -4 }, { -10799, 10, -4 }, { 3198, 10, -4 }, { -9396, 10, -4 }, { -8181, 10, -4 }, { 5813, 10, -4 }, { 124, 10, -4 }, { -2176, 10, -3 }, { 8958, 10, -4 }, { -4504, 10, -4 }, { -1671, 10, -3 }, { 26259, 10, -4 }, { -5773, 10, -4 }, { -12527, 10, -4 }, { 12264, 10, -4 }, { 2164, 10, -4 }, { -28006, 10, -4 }, { -25853, 10, -4 } }, z { { 1908, 10, -3 }, { -25322, 10, -4 }, { -13937, 10, -4 }, { 9533, 10, -4 }, { 9603, 10, -4 }, { -2614, 10, -4 }, { 9221, 10, -4 }, { -2585, 10, -4 }, { -7031, 10, -4 }, { -6804, 10, -4 }, { 559, 10, -3 }, { -6375, 10, -4 }, { 5888, 10, -4 }, { -2849, 10, -4 }, { 8589, 10, -4 }, { -10986, 10, -4 }, { 2977, 10, -4 }, { 11927, 10, -4 }, { -7647, 10, -4 }, { 381, 10, -3 }, { -66, 10, -4 }, { -7584, 10, -4 }, { -16831, 10, -4 }, { -12592, 10, -4 }, { 15092, 10, -4 }, { 13112, 10, -4 }, { 20819, 10, -4 }, { -13856, 10, -4 }, { 641, 10, -3 }, { 7469, 10, -4 }, { -10032, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0032386E00000001" }, { 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 { 542126, 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 { 35522, 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 { "10062212 137 17203317948958131751", "10369192 42 17758121780176843748", "11471102 20 18059856198530043484", "11796584 16 17895194376974505570", "12186901 62 17385435493232369541", "12236239 1 16415763020543321735", "124424 183 18410855460160018239", "12553582 1 17917720084756424190", "12596599 1 16916515859743306398", "12633257 1 18131917065480789830", "13134695 92 18201430394292269324", "13140716 1 17916579976950456326", "13583140 156 17824233060369271416", "13675066 3 18333729156351973226", "13782708 43 18334860537028112355", "14115302 16 17967825950235849806", "15653759 3 18187927321691865245", "16945 1 17917722313232592277", "17349148 13 17632572747419291414", "18186145 218 18259976085129417489", "19433438 48 16845567604365981406", "200 152 17632291263757609605", "20101258 96 16908091127048524534", "20511986 3 16630230429561742659", "20645477 70 18201719574376453550", "21033648 29 18115291337156346485", "21065201 7 17675919915143876371", "21618674 57 18408889507710469139", "2297311 6 17240491282000340535", "23175994 123 18411984637232363965", "23402539 116 17845927442338873182", "23493267 7 17968087590969042057", "23557571 272 17749389239441881389", "23559900 14 18186241745008111566", "26918003 58 18409168792401759434", "2838139 119 17917147183849971265", "5104073 3 17917149510909440363", "5265222 85 17749974235937900902", "59755656 215 17530960242589173115", "59755656 520 18187922842958847599", "602551 16 17531248425755803995", "77492 1 16343991312387091647", "9981440 41 15835035265001261667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40834, 10, -2 }, { 967, 10, -2 }, { 204, 10, -2 }, { 16, 10, -1 }, { 449, 10, -2 }, { 65, 10, -2 }, { 2, 10, -1 }, { 246, 10, -2 }, { 47, 10, -2 }, { 28, 10, -2 }, { -46, 10, -2 }, { -15, 10, -2 }, { -53, 10, -2 }, { 222, 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 { 858064, 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 { 2299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, 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 -0.18", "10 0.44", "11 0.69", "12 -0.18", "13 0.62", "14 0.03", "15 0.18", "16 0.18", "17 -0.29", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.3", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.03", "9 0.62" } }, { 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 { 34, 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 { "7", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 15 16 18 19 20 rings", "6 6 7 8 9 11 13 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }