PC-Compounds ::= { { id { id cid 58800735 }, 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 }, element { s, o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 2, 3, 4, 9, 7, 9, 10, 9, 11, 13, 8, 15, 12, 13, 16, 17, 24, 19, 20, 25, 14, 18, 26, 22, 23, 27, 21, 28, 29, 30, 31, 32, 33, 34, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, 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, 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, 46, 47, 48 }, conformers { { x { { -32306, 10, -4 }, { -35064, 10, -4 }, { -36885, 10, -4 }, { -3569, 10, -3 }, { -839, 10, -3 }, { -7241, 10, -4 }, { 5628, 10, -4 }, { 13284, 10, -4 }, { -14769, 10, -4 }, { -16775, 10, -4 }, { -13727, 10, -4 }, { 27301, 10, -4 }, { 6695, 10, -4 }, { 36009, 10, -4 }, { 12217, 10, -4 }, { -14521, 10, -4 }, { -14533, 10, -4 }, { 33681, 10, -4 }, { -10322, 10, -4 }, { -10301, 10, -4 }, { 26153, 10, -4 }, { 44767, 10, -4 }, { 4479, 10, -3 }, { -27344, 10, -4 }, { -24323, 10, -4 }, { 1198, 10, -3 }, { 30384, 10, -4 }, { 7507, 10, -4 }, { -4308, 10, -4 }, { -1984, 10, -3 }, { -18845, 10, -4 }, { -4734, 10, -4 }, { -21625, 10, -4 }, { -16556, 10, -4 }, { 44513, 10, -4 }, { -1573, 10, -3 }, { -13048, 10, -4 }, { 358, 10, -4 }, { -13226, 10, -4 }, { -15676, 10, -4 }, { 385, 10, -4 }, { 31142, 10, -4 }, { 52069, 10, -4 }, { 5035, 10, -3 }, { 38602, 10, -4 }, { 52093, 10, -4 }, { 38642, 10, -4 }, { 50374, 10, -4 } }, y { { -2539, 10, -4 }, { -15088, 10, -4 }, { 9471, 10, -4 }, { -2651, 10, -4 }, { 10813, 10, -4 }, { -133, 10, -2 }, { 11663, 10, -4 }, { -24, 10, -3 }, { -1595, 10, -4 }, { 23263, 10, -4 }, { -26765, 10, -4 }, { 611, 10, -4 }, { -12643, 10, -4 }, { -11572, 10, -4 }, { 24066, 10, -4 }, { 31771, 10, -4 }, { 31751, 10, -4 }, { 13018, 10, -4 }, { -34901, 10, -4 }, { -34922, 10, -4 }, { 24724, 10, -4 }, { -12462, 10, -4 }, { -12475, 10, -4 }, { 22671, 10, -4 }, { -27544, 10, -4 }, { -22074, 10, -4 }, { -20884, 10, -4 }, { 33765, 10, -4 }, { 33045, 10, -4 }, { 2709, 10, -3 }, { 41767, 10, -4 }, { 36222, 10, -4 }, { 40138, 10, -4 }, { 2573, 10, -3 }, { 13858, 10, -4 }, { -4444, 10, -3 }, { -29386, 10, -4 }, { -37252, 10, -4 }, { -29493, 10, -4 }, { -44472, 10, -4 }, { -37202, 10, -4 }, { 34373, 10, -4 }, { -4321, 10, -4 }, { -2189, 10, -3 }, { -12092, 10, -4 }, { -4334, 10, -4 }, { -12114, 10, -4 }, { -21903, 10, -4 } }, z { { -12, 10, -4 }, { 7098, 10, -4 }, { 7105, 10, -4 }, { -14298, 10, -4 }, { 21, 10, -4 }, { 8, 10, -4 }, { 12, 10, -4 }, { 0, 10, 0 }, { 19, 10, -4 }, { 17, 10, -4 }, { 1, 10, -4 }, { -9, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { 13, 10, -4 }, { 12615, 10, -4 }, { -12597, 10, -4 }, { -8, 10, -4 }, { -12614, 10, -4 }, { 12597, 10, -4 }, { 3, 10, -4 }, { 12618, 10, -4 }, { -12593, 10, -4 }, { -1596, 10, -4 }, { -1482, 10, -4 }, { -14, 10, -4 }, { 3, 10, -4 }, { 268, 10, -4 }, { 16167, 10, -4 }, { 20998, 10, -4 }, { 11376, 10, -4 }, { -14092, 10, -4 }, { -12798, 10, -4 }, { -21553, 10, -4 }, { 1, 10, -4 }, { -1273, 10, -3 }, { -21689, 10, -4 }, { -1324, 10, -3 }, { 21652, 10, -4 }, { 12568, 10, -4 }, { 13304, 10, -4 }, { 6, 10, -3 }, { 13185, 10, -4 }, { 12759, 10, -4 }, { 2167, 10, -3 }, { -13154, 10, -4 }, { -21656, 10, -4 }, { -12714, 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 "03813A5F00000001" }, { 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 { 1176075, 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 { 45765, 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 { "10693767 8 18057580201641214631", "10967382 1 18266742569907437976", "1100329 8 18409443704483780323", "11578080 2 16986303052501405914", "11680986 33 18266744760646584144", "116883 192 18342460352703246990", "12553582 1 18410857676811685302", "12788726 201 18342461443466866504", "13140716 1 18338516472966211826", "14178342 30 17982451494952675024", "14223421 5 18269837678497945384", "14251757 5 18266761142005454894", "14790565 3 18266195958121134020", "15042514 8 18410013255907891675", "15196674 1 18410857685206298145", "15209289 33 18341618053296506177", "15442244 35 18410855486293663050", "16728300 4 17389927968568000594", "16752209 62 18263629693596396282", "16945 1 18409162212332163050", "17804303 29 18411144623433935964", "19591789 44 18265902345666305082", "20028762 73 18201998798970084671", "20510252 161 18343299232535454216", "20739085 24 18119842229312288905", "20775438 99 16976691169692452527", "20871999 31 18266756705377980662", "21501502 16 18195242445745419974", "22907989 373 18114467777156279052", "23184049 29 18337950190476513818", "2334 1 17978228588612445258", "23402539 116 18270951362974304078", "23419403 2 16680000051126698708", "23558518 356 18408612448065912984", "23559900 14 18341612672531023112", "2748010 2 18123471854106509750", "283562 15 18339637833282201625", "3084891 72 18411130316724390803", "335352 9 18410857616259793045", "34934 24 18194958771634463112", "350125 39 18338242552621040960", "352729 6 18411705399823104382", "43471831 8 18048035164431240690", "5104073 3 18411703205189606697", "58807428 26 17978228258084424506", "59755656 215 18054235332112048399", "7097593 13 17834689557641241619", "81228 2 18337951293861239352", "9709674 26 18341614866895093798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45957, 10, -2 }, { 674, 10, -2 }, { 435, 10, -2 }, { 113, 10, -2 }, { 475, 10, -2 }, { 39, 10, -2 }, { 7, 10, -2 }, { 137, 10, -2 }, { -1, 10, -2 }, { -197, 10, -2 }, { -7, 10, -2 }, { -9, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 969169, 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 { 2625, 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, 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 { "19", "1 1.46", "10 0.14", "11 0.14", "12 -0.14", "13 -0.15", "14 0.14", "15 -0.15", "18 -0.15", "2 -0.82", "21 -0.15", "26 0.15", "28 0.15", "3 -0.82", "35 0.15", "4 -0.82", "42 0.15", "5 -0.14", "6 -0.14", "9 -0.01" } }, { 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 { 4, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 10 16 17 hydrophobe", "3 11 19 20 hydrophobe", "3 14 22 23 hydrophobe", "4 1 2 3 4 anion", "6 5 6 7 8 9 13 rings", "6 7 8 12 15 18 21 rings" } } }, count { heavy-atom 23, 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 } } }