PC-Compounds ::= { { id { id cid 873261 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22 }, aid2 { 10, 11, 21, 22, 13, 7, 10, 11, 11, 13, 24, 8, 12, 15, 16, 10, 13, 14, 17, 23, 18, 25, 19, 26, 27, 28, 29, 19, 30, 20, 21, 31, 22, 32, 33, 34 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 13, right 14, rtop 18, rbottom 25, 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, 32, 33, 34 }, conformers { { x { { -487, 10, -3 }, { -1807, 10, -3 }, { 56183, 10, -4 }, { 26458, 10, -4 }, { -12456, 10, -4 }, { 3862, 10, -4 }, { -26367, 10, -4 }, { -33014, 10, -4 }, { 11374, 10, -4 }, { -2652, 10, -4 }, { -9658, 10, -4 }, { -3289, 10, -3 }, { 14906, 10, -4 }, { 21317, 10, -4 }, { -46401, 10, -4 }, { -26163, 10, -4 }, { -46278, 10, -4 }, { 35656, 10, -4 }, { -53033, 10, -4 }, { 42848, 10, -4 }, { 43623, 10, -4 }, { 55625, 10, -4 }, { -27711, 10, -4 }, { 5851, 10, -4 }, { 19112, 10, -4 }, { -51819, 10, -4 }, { -32871, 10, -4 }, { -17643, 10, -4 }, { -22686, 10, -4 }, { -51442, 10, -4 }, { -63457, 10, -4 }, { 39576, 10, -4 }, { 42395, 10, -4 }, { 64946, 10, -4 } }, y { { 18866, 10, -4 }, { -26098, 10, -4 }, { 3749, 10, -4 }, { -16454, 10, -4 }, { -3277, 10, -4 }, { -20623, 10, -4 }, { 792, 10, -4 }, { 3413, 10, -4 }, { 201, 10, -3 }, { 6897, 10, -4 }, { -1719, 10, -3 }, { 2014, 10, -4 }, { -12325, 10, -4 }, { 10977, 10, -4 }, { 7318, 10, -4 }, { 2152, 10, -4 }, { 5918, 10, -4 }, { 7823, 10, -4 }, { 857, 10, -3 }, { 5647, 10, -4 }, { 6687, 10, -4 }, { 3134, 10, -4 }, { -3, 10, -3 }, { -3059, 10, -3 }, { 21629, 10, -4 }, { 9424, 10, -4 }, { 4609, 10, -4 }, { 9002, 10, -4 }, { -8107, 10, -4 }, { 6893, 10, -4 }, { 1161, 10, -3 }, { 5792, 10, -4 }, { 7529, 10, -4 }, { 853, 10, -4 } }, z { { 4134, 10, -4 }, { -501, 10, -4 }, { 6077, 10, -4 }, { 1064, 10, -4 }, { 1664, 10, -4 }, { 1588, 10, -4 }, { 1753, 10, -4 }, { -1016, 10, -3 }, { 131, 10, -3 }, { 2301, 10, -4 }, { 1042, 10, -4 }, { 13959, 10, -4 }, { 1339, 10, -4 }, { 491, 10, -4 }, { -9864, 10, -4 }, { -23381, 10, -4 }, { 14256, 10, -4 }, { -367, 10, -4 }, { 2345, 10, -4 }, { -11916, 10, -4 }, { 10354, 10, -4 }, { -7487, 10, -4 }, { 2329, 10, -3 }, { 1424, 10, -4 }, { 451, 10, -4 }, { -19047, 10, -4 }, { -31688, 10, -4 }, { -23971, 10, -4 }, { -24958, 10, -4 }, { 2376, 10, -3 }, { 2577, 10, -4 }, { -22213, 10, -4 }, { 21056, 10, -4 }, { -12449, 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 "000D532D00000001" }, { 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 { 841807, 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 { 40598, 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 { "11089746 13 17775282768557002896", "11315181 36 17131834300369925120", "11543360 7 15841546418389684136", "12107183 9 14638204437169806460", "12236239 1 17704071768560704361", "12403814 3 17531245080350690175", "12788726 201 17845377656560837584", "12969540 114 18409722941998710151", "13140716 1 18266461099489660016", "13533116 47 18130225948595276430", "13583140 156 16660630865186459553", "14341114 176 15574717988775504508", "14790565 3 18269001898888957913", "15099037 51 18411139155808991668", "15183329 4 16558756676335450476", "15788980 27 17603863408091324784", "1601671 61 18334296474582689644", "17349148 13 18340476812214901208", "17844677 252 15791734083639214028", "18186145 218 18338794623854473864", "18222031 100 8214142941265972576", "19489759 90 14189579615507948801", "200 152 15985107422645955700", "204376 136 18335422357151615435", "20602899 9 15769779082473842991", "20645477 56 18186799192528158734", "20681677 155 16988843873881331199", "21033648 29 18114728387182020924", "21236236 1 18339361989066190299", "21756936 100 17846225444998656915", "22182313 1 17969499312354120822", "23402539 116 18131349717496648844", "23536379 177 15913333472332317328", "23559900 14 18272374226522997160", "23569943 247 17629498401424360998", "335352 9 18411420618427996596", "34934 24 18411415124827487530", "350125 39 18193282012476604091", "3545911 37 18411141341746781403", "3759504 43 17822295716317300243", "404807 14 14471105014981836228", "4921388 177 16773793748947857759", "5104073 3 18263921210908285352", "5283173 99 13829858971780316515", "542803 24 17530967985950737204", "59755656 215 18339930312408450886", "59755656 520 18343304764674929287", "633830 44 18130223860919215996", "7226269 152 18342736330169623024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41931, 10, -2 }, { 1178, 10, -2 }, { 168, 10, -2 }, { 133, 10, -2 }, { 586, 10, -2 }, { 115, 10, -2 }, { 46, 10, -2 }, { -42, 10, -1 }, { -6, 10, -2 }, { -12, 10, -2 }, { -9, 10, -2 }, { -11, 10, -1 }, { -28, 10, -2 }, { -2, 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 { 92749, 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 { 223, 10, 0 } } } } }, 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, 4, 2, 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 { "31", "1 -0.57", "10 0.62", "11 0.69", "12 -0.15", "13 0.62", "14 -0.1", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.05", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.01", "22 -0.01", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 -0.14", "9 0.03" } }, { 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 { 24, 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 acceptor", "1 6 donor", "5 3 18 20 21 22 rings", "6 5 6 9 10 11 13 rings", "6 7 8 12 15 17 19 rings" } } }, count { heavy-atom 22, 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 } } }