PC-Compounds ::= { { id { id cid 54663811 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 16, 53, 18, 25, 26, 20, 34, 35, 10, 12, 15, 13, 14, 20, 18, 27, 28, 10, 11, 13, 36, 14, 37, 12, 16, 38, 18, 39, 40, 41, 19, 17, 42, 43, 44, 45, 21, 22, 46, 24, 47, 23, 25, 48, 49, 26, 50, 51, 24, 29, 52, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 30, 31, 32, 64, 33, 65, 34, 66, 34, 67, 68, 69, 70 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 9, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 16, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 18, bottom 11, below 39, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -48286, 10, -4 }, { -33382, 10, -4 }, { -27805, 10, -4 }, { 26504, 10, -4 }, { 8395, 10, -3 }, { -21293, 10, -4 }, { 8216, 10, -4 }, { -53197, 10, -4 }, { -12694, 10, -4 }, { -11917, 10, -4 }, { -26796, 10, -4 }, { -32822, 10, -4 }, { -1579, 10, -4 }, { 2559, 10, -4 }, { -25052, 10, -4 }, { -35162, 10, -4 }, { -30216, 10, -4 }, { -39732, 10, -4 }, { 9964, 10, -4 }, { 21477, 10, -4 }, { -19631, 10, -4 }, { -34537, 10, -4 }, { 29767, 10, -4 }, { 23893, 10, -4 }, { -24407, 10, -4 }, { -38477, 10, -4 }, { -60333, 10, -4 }, { -6112, 10, -3 }, { 43965, 10, -4 }, { 483, 10, -2 }, { 53068, 10, -4 }, { 61738, 10, -4 }, { 66505, 10, -4 }, { 7084, 10, -3 }, { 8769, 10, -3 }, { -10616, 10, -4 }, { -1487, 10, -3 }, { -26347, 10, -4 }, { -39051, 10, -4 }, { 2941, 10, -4 }, { -483, 10, -3 }, { -32389, 10, -4 }, { -1631, 10, -3 }, { -35715, 10, -4 }, { -30906, 10, -4 }, { -39175, 10, -4 }, { 5839, 10, -4 }, { -10407, 10, -4 }, { -17141, 10, -4 }, { -42901, 10, -4 }, { -26184, 10, -4 }, { 29402, 10, -4 }, { -53408, 10, -4 }, { -16424, 10, -4 }, { -33053, 10, -4 }, { -47461, 10, -4 }, { -40691, 10, -4 }, { -70741, 10, -4 }, { -60289, 10, -4 }, { -55628, 10, -4 }, { -64837, 10, -4 }, { -55107, 10, -4 }, { -69519, 10, -4 }, { 41342, 10, -4 }, { 49878, 10, -4 }, { 6442, 10, -3 }, { 73553, 10, -4 }, { 98453, 10, -4 }, { 86052, 10, -4 }, { 82744, 10, -4 } }, y { { 35507, 10, -4 }, { 2814, 10, -4 }, { -47331, 10, -4 }, { 19124, 10, -4 }, { -5472, 10, -4 }, { 3085, 10, -4 }, { 14742, 10, -4 }, { 1764, 10, -4 }, { 24897, 10, -4 }, { 12086, 10, -4 }, { 24991, 10, -4 }, { 11452, 10, -4 }, { 23166, 10, -4 }, { 8361, 10, -4 }, { -8308, 10, -4 }, { 36582, 10, -4 }, { -19888, 10, -4 }, { 4982, 10, -4 }, { 654, 10, -4 }, { 13425, 10, -4 }, { -24507, 10, -4 }, { -31687, 10, -4 }, { 4388, 10, -4 }, { -1421, 10, -4 }, { -36858, 10, -4 }, { -43638, 10, -4 }, { 4512, 10, -4 }, { -4573, 10, -4 }, { 1804, 10, -4 }, { -11206, 10, -4 }, { 1237, 10, -3 }, { -13651, 10, -4 }, { 9926, 10, -4 }, { -3084, 10, -4 }, { -19009, 10, -4 }, { 33747, 10, -4 }, { 1419, 10, -3 }, { 26084, 10, -4 }, { 12918, 10, -4 }, { 32687, 10, -4 }, { 17881, 10, -4 }, { -5492, 10, -4 }, { -11969, 10, -4 }, { 3641, 10, -3 }, { 46173, 10, -4 }, { -17118, 10, -4 }, { -4188, 10, -4 }, { -27042, 10, -4 }, { -16655, 10, -4 }, { -28813, 10, -4 }, { -34603, 10, -4 }, { -7975, 10, -4 }, { 42966, 10, -4 }, { -40558, 10, -4 }, { -34562, 10, -4 }, { -41512, 10, -4 }, { -52245, 10, -4 }, { 1215, 10, -4 }, { 15218, 10, -4 }, { -968, 10, -4 }, { -14169, 10, -4 }, { -6303, 10, -4 }, { 196, 10, -3 }, { -19563, 10, -4 }, { 22567, 10, -4 }, { -23987, 10, -4 }, { 18194, 10, -4 }, { -19066, 10, -4 }, { -2534, 10, -3 }, { -22952, 10, -4 } }, z { { 1966, 10, -4 }, { 19991, 10, -4 }, { 317, 10, -3 }, { 13276, 10, -4 }, { 617, 10, -3 }, { -5527, 10, -4 }, { -193, 10, -4 }, { 7887, 10, -4 }, { -3853, 10, -4 }, { -12371, 10, -4 }, { 2121, 10, -4 }, { -1941, 10, -4 }, { 6582, 10, -4 }, { -11021, 10, -4 }, { -13863, 10, -4 }, { -3258, 10, -4 }, { -5371, 10, -4 }, { 9637, 10, -4 }, { -19042, 10, -4 }, { 361, 10, -3 }, { 4707, 10, -4 }, { -14151, 10, -4 }, { -5234, 10, -4 }, { -15877, 10, -4 }, { 12249, 10, -4 }, { -5555, 10, -4 }, { -4558, 10, -4 }, { 18349, 10, -4 }, { -2262, 10, -4 }, { 29, 10, -3 }, { -1986, 10, -4 }, { 3121, 10, -4 }, { 845, 10, -4 }, { 3399, 10, -4 }, { 8691, 10, -4 }, { -10006, 10, -4 }, { -2273, 10, -3 }, { 13035, 10, -4 }, { -10779, 10, -4 }, { 9535, 10, -4 }, { 15618, 10, -4 }, { -21526, 10, -4 }, { -19389, 10, -4 }, { -14197, 10, -4 }, { -129, 10, -4 }, { 143, 10, -4 }, { -27811, 10, -4 }, { -682, 10, -4 }, { 11909, 10, -4 }, { -2062, 10, -3 }, { -20647, 10, -4 }, { -22564, 10, -4 }, { -1593, 10, -4 }, { 18761, 10, -4 }, { 18588, 10, -4 }, { 36, 10, -3 }, { -11944, 10, -4 }, { -3762, 10, -4 }, { -6657, 10, -4 }, { -12765, 10, -4 }, { 1464, 10, -3 }, { 2731, 10, -3 }, { 20879, 10, -4 }, { 179, 10, -4 }, { -4001, 10, -4 }, { 5022, 10, -4 }, { 1038, 10, -4 }, { 10707, 10, -4 }, { -96, 10, -4 }, { 17632, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421A8300000003" }, { 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 { 1142842, 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 { 61373, 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 { "10 15 18272370867531738428", "11387372 6 18259991487003993371", "12633257 1 18131079246215523249", "13140716 1 18126295366203200549", "14394314 77 18409731729707746793", "14659021 117 18335694004926226281", "14705955 166 17345763984110417913", "14844126 61 18270960249562898095", "14856354 85 18341897398549914772", "14866123 147 18410294748549709643", "15361156 5 18337676441919264964", "15799311 1 18337403686179910670", "18603816 31 18040150725800009026", "19611394 137 18202001019863601216", "21033648 29 18127427669753742565", "21133410 52 16039415940080130556", "22122407 14 15626232346103846323", "23516275 137 17900841357273644546", "23559900 14 18267292304394689224", "2838139 119 9799694814268011710", "3383291 50 18409454678595103259", "397830 11 18200301226495368888", "4073 2 18410008837250953690", "4616759 239 17988631966461973122", "484985 159 18335976558325480239", "5080951 261 17988914592194487199", "5104073 3 17988076816000485480", "5364581 5 18200020897879709592", "563151 74 15912787028138895943", "68570916 9 18333733546769016060", "9896288 288 18337116644741137409", "999808 66 17968106312784214129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67599, 10, -2 }, { 1844, 10, -2 }, { 454, 10, -2 }, { 142, 10, -2 }, { 3928, 10, -2 }, { 38, 10, -1 }, { 1, 10, -2 }, { 579, 10, -2 }, { -611, 10, -2 }, { -798, 10, -2 }, { -2, 10, -1 }, { -108, 10, -2 }, { 31, 10, -2 }, { -77, 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 { 1456916, 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 { 3751, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 5, 18, 12, 1, 8, 17, 11, 9, 15, 10, 13, 4, 2, 14, 19, 7, 16, 6 } } } } }, 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 { "37", "1 -0.68", "10 0.41", "12 0.33", "13 0.3", "14 -0.03", "15 0.27", "16 0.28", "18 0.57", "19 -0.15", "2 -0.57", "20 0.62", "23 -0.01", "24 -0.15", "25 0.28", "26 0.28", "27 0.3", "28 0.3", "29 0.03", "3 -0.56", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 0.28", "4 -0.57", "47 0.15", "5 -0.36", "52 0.15", "53 0.4", "6 -0.81", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.47", "8 -0.66" } }, { 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 { 9, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 9 10 11 12 rings", "5 7 9 10 13 14 rings", "6 29 30 31 32 33 34 rings", "6 3 17 21 22 25 26 rings", "6 7 14 19 20 23 24 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }