PC-Compounds ::= { { id { id cid 56951830 }, 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 }, element { o, o, o, n, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 14, 16, 21, 7, 8, 11, 9, 10, 13, 12, 20, 21, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 12, 14, 16, 33, 34, 35, 15, 17, 18, 17, 19, 22, 36, 23, 37, 38, 39, 40, 24, 23, 41, 42, 43, 44, 45 }, order { double, double, double, 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, double, single, double, 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, 44, 45 }, conformers { { x { { 8249, 10, -4 }, { 18639, 10, -4 }, { -22456, 10, -4 }, { -13034, 10, -4 }, { -41222, 10, -4 }, { -7485, 10, -4 }, { -19788, 10, -4 }, { -19825, 10, -4 }, { -34364, 10, -4 }, { -34399, 10, -4 }, { -506, 10, -4 }, { 2337, 10, -4 }, { -55236, 10, -4 }, { 10579, 10, -4 }, { 2449, 10, -3 }, { 16271, 10, -4 }, { 27241, 10, -4 }, { 35022, 10, -4 }, { 40507, 10, -4 }, { -11734, 10, -4 }, { -13605, 10, -4 }, { 4823, 10, -3 }, { 50968, 10, -4 }, { -8877, 10, -4 }, { -14787, 10, -4 }, { -19307, 10, -4 }, { -19401, 10, -4 }, { -14799, 10, -4 }, { -3478, 10, -3 }, { -39357, 10, -4 }, { -3942, 10, -3 }, { -34801, 10, -4 }, { -60445, 10, -4 }, { -56314, 10, -4 }, { -60419, 10, -4 }, { 33155, 10, -4 }, { 42897, 10, -4 }, { -6748, 10, -4 }, { -9142, 10, -4 }, { -22545, 10, -4 }, { 56381, 10, -4 }, { 61254, 10, -4 }, { -14625, 10, -4 }, { -10647, 10, -4 }, { 1796, 10, -4 } }, y { { -26761, 10, -4 }, { 25126, 10, -4 }, { 33032, 10, -4 }, { -10365, 10, -4 }, { -14572, 10, -4 }, { 17418, 10, -4 }, { -15247, 10, -4 }, { -13445, 10, -4 }, { -10595, 10, -4 }, { -8833, 10, -4 }, { -4972, 10, -4 }, { 8034, 10, -4 }, { -10404, 10, -4 }, { -14829, 10, -4 }, { -9956, 10, -4 }, { 13215, 10, -4 }, { 3564, 10, -4 }, { -19036, 10, -4 }, { 805, 10, -3 }, { 19957, 10, -4 }, { 2459, 10, -3 }, { -14547, 10, -4 }, { -1023, 10, -4 }, { 21602, 10, -4 }, { -11683, 10, -4 }, { -26208, 10, -4 }, { -24277, 10, -4 }, { -8728, 10, -4 }, { 293, 10, -4 }, { -15116, 10, -4 }, { -12042, 10, -4 }, { 2134, 10, -4 }, { -13733, 10, -4 }, { 474, 10, -4 }, { -15014, 10, -4 }, { -29637, 10, -4 }, { 18549, 10, -4 }, { 29064, 10, -4 }, { 11637, 10, -4 }, { 21613, 10, -4 }, { -21604, 10, -4 }, { 2462, 10, -4 }, { 13302, 10, -4 }, { 30424, 10, -4 }, { 19397, 10, -4 } }, z { { -2612, 10, -4 }, { 4687, 10, -4 }, { -4333, 10, -4 }, { 498, 10, -4 }, { 233, 10, -4 }, { 4411, 10, -4 }, { 12515, 10, -4 }, { -12082, 10, -4 }, { 12612, 10, -4 }, { -11457, 10, -4 }, { 875, 10, -4 }, { 2698, 10, -4 }, { 557, 10, -4 }, { -941, 10, -4 }, { -69, 10, -3 }, { 3003, 10, -4 }, { 1211, 10, -4 }, { -2381, 10, -4 }, { 1431, 10, -4 }, { 18204, 10, -4 }, { -5992, 10, -4 }, { -2158, 10, -4 }, { -254, 10, -4 }, { -20036, 10, -4 }, { 21598, 10, -4 }, { 12708, 10, -4 }, { -1381, 10, -3 }, { -20592, 10, -4 }, { 1391, 10, -3 }, { 21266, 10, -4 }, { -20663, 10, -4 }, { -11152, 10, -4 }, { -8489, 10, -4 }, { 1354, 10, -4 }, { 9039, 10, -4 }, { -3883, 10, -4 }, { 29, 10, -2 }, { 21674, 10, -4 }, { 24814, 10, -4 }, { 18515, 10, -4 }, { -3471, 10, -4 }, { -82, 10, -4 }, { -24155, 10, -4 }, { -26277, 10, -4 }, { -20546, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0365041600000001" }, { 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 { 946932, 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 { 40621, 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 { "104564 63 18410008814948007077", "10688039 33 18187367640467110213", "10967382 1 18268710687595309730", "11421498 54 13696127598030305191", "11578080 2 17273666880715540169", "12236239 1 17561086951231535323", "12422481 6 18126309487981577033", "12553582 1 18342165691971631398", "12596599 1 17560252455769809638", "12788726 201 18261103054535923401", "13134695 92 18128818732451349065", "13140716 1 17979630466502245586", "13544653 18 18410859888281784923", "13583140 156 17097788867893353880", "15196674 1 18412827954261257066", "16752209 62 18337942420685737018", "16945 1 18268711787191294554", "17357779 13 18336818762456183645", "17492 89 18266737970430942026", "17980427 26 16984321762993180441", "1813 80 18339096959202134861", "19591789 44 18340771429807764542", "200 152 18201998836986298042", "20600515 1 18188791520852148135", "21236236 1 18411420566566674336", "21267235 1 18342466953614728758", "21285901 2 18335135388890537263", "21421861 104 18042966471751660403", "21641784 216 18187380813037141660", "22182313 1 18266999774451662120", "23175994 123 18187367679237853767", "23184049 59 18271250537627552199", "2334 1 17404016419751228674", "23402539 116 18411415133359646695", "23419403 2 17702642432855570889", "23558518 356 18115876208606573785", "23559900 14 18266456697464718544", "23566358 2 18196649596995242735", "2748010 2 18341610366038262846", "283562 15 18409729534478240323", "2871803 45 18335139787111140698", "3027735 51 18337388223754618707", "350125 39 18411984676325250680", "5104073 3 18269548352790549402", "81228 2 18187657855554575097" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46136, 10, -2 }, { 872, 10, -2 }, { 311, 10, -2 }, { 124, 10, -2 }, { 152, 10, -2 }, { 187, 10, -2 }, { -6, 10, -2 }, { -455, 10, -2 }, { -9, 10, -2 }, { -96, 10, -2 }, { -29, 10, -2 }, { -105, 10, -2 }, { 45, 10, -2 }, { 54, 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 { 992623, 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 { 254, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 2, 7, 5, 8, 4, 3 } } } } }, 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 { "28", "1 -0.57", "10 0.27", "11 0.11", "12 0.12", "13 0.27", "14 0.47", "15 0.09", "16 0.47", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.3", "21 0.57", "22 -0.15", "23 -0.15", "24 0.06", "3 -0.57", "36 0.15", "37 0.15", "4 -0.84", "41 0.15", "42 0.15", "5 -0.81", "6 -0.47", "7 0.37", "8 0.37", "9 0.27" } }, { 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 { 42, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "6 11 12 14 15 16 17 rings", "6 15 17 18 19 22 23 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 24, 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 } } }