PC-Compounds ::= { { id { id cid 11335874 }, 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 }, element { f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 22, 22, 22, 8, 10, 13, 35, 13, 8, 9, 23, 24, 13, 25, 11, 12, 14, 15, 19, 26, 20, 27, 17, 28, 18, 29, 17, 18, 22, 30, 31, 21, 32, 21, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 7, bottom 13, below 25, parity clockwise, 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 }, conformers { { x { { -44335, 10, -4 }, { -46794, 10, -4 }, { -523, 10, -2 }, { 9261, 10, -4 }, { 31586, 10, -4 }, { 19433, 10, -4 }, { 30623, 10, -4 }, { 18762, 10, -4 }, { 27767, 10, -4 }, { -3383, 10, -4 }, { 307, 10, -2 }, { 22166, 10, -4 }, { 23122, 10, -4 }, { -87, 10, -2 }, { -10776, 10, -4 }, { -29052, 10, -4 }, { -21577, 10, -4 }, { -23651, 10, -4 }, { 28033, 10, -4 }, { 19497, 10, -4 }, { 22432, 10, -4 }, { -42814, 10, -4 }, { 33349, 10, -4 }, { 39565, 10, -4 }, { 14377, 10, -4 }, { 35042, 10, -4 }, { 20019, 10, -4 }, { -3086, 10, -4 }, { -674, 10, -3 }, { -2563, 10, -3 }, { -29407, 10, -4 }, { 30311, 10, -4 }, { 15172, 10, -4 }, { 20361, 10, -4 }, { 3432, 10, -3 } }, y { { -6967, 10, -4 }, { -14861, 10, -4 }, { 5733, 10, -4 }, { 13532, 10, -4 }, { 29859, 10, -4 }, { 37622, 10, -4 }, { 4871, 10, -4 }, { 13891, 10, -4 }, { -96, 10, -2 }, { 9339, 10, -4 }, { -15478, 10, -4 }, { -17253, 10, -4 }, { 28302, 10, -4 }, { -1879, 10, -4 }, { 16343, 10, -4 }, { 827, 10, -4 }, { -6149, 10, -4 }, { 12072, 10, -4 }, { -29011, 10, -4 }, { -30786, 10, -4 }, { -36665, 10, -4 }, { -3741, 10, -4 }, { 6474, 10, -4 }, { 76, 10, -2 }, { 10673, 10, -4 }, { -9618, 10, -4 }, { -12846, 10, -4 }, { -7232, 10, -4 }, { 25175, 10, -4 }, { -14898, 10, -4 }, { 17583, 10, -4 }, { -33589, 10, -4 }, { -36753, 10, -4 }, { -47203, 10, -4 }, { 3921, 10, -3 } }, z { { 16372, 10, -4 }, { -3679, 10, -4 }, { 619, 10, -4 }, { -9971, 10, -4 }, { 12846, 10, -4 }, { -4685, 10, -4 }, { -3172, 10, -4 }, { 607, 10, -4 }, { -949, 10, -4 }, { -6768, 10, -4 }, { 11355, 10, -4 }, { -11177, 10, -4 }, { 2339, 10, -4 }, { -13029, 10, -4 }, { 2698, 10, -4 }, { -294, 10, -4 }, { -9782, 10, -4 }, { 5946, 10, -4 }, { 13433, 10, -4 }, { -91, 10, -2 }, { 3205, 10, -4 }, { 3186, 10, -4 }, { -13693, 10, -4 }, { 258, 10, -3 }, { 10157, 10, -4 }, { 19412, 10, -4 }, { -20872, 10, -4 }, { -2061, 10, -3 }, { 7564, 10, -4 }, { -14789, 10, -4 }, { 13336, 10, -4 }, { 23015, 10, -4 }, { -17077, 10, -4 }, { 4819, 10, -4 }, { 13983, 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 "00ACF8C200000001" }, { 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 { 538981, 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 { 30513, 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 { "10090160 65 18195803205186691573", "10366900 7 18261125074817249774", "1100329 8 18195520614034896270", "114674 6 18187085044150975562", "11578080 2 17749945540643764044", "12107183 9 18052826841064726969", "12363563 72 18117842092585014642", "12506688 2 18190743033721628118", "12553582 1 18340478955345858814", "12596599 1 17980768138213222955", "12788726 201 17543365856059348202", "13140716 1 18267578203408760702", "13533116 47 18409174299124488803", "13583140 156 18410574002964693813", "14178342 30 18049999192866907485", "14848160 33 18261951843227005375", "14866123 147 16609695662744337635", "14955137 171 18272089366900839806", "15422964 175 18123745353561268254", "17138139 8 16978684626795865855", "17818456 19 17844538695398967601", "20291156 8 18193559956631637518", "20559304 39 18342460309574212908", "20645477 70 18409725188361356541", "21421861 104 18341338824782967857", "2255824 54 18337957891189754716", "23558518 356 17118590910177981172", "23559900 14 18408884044660021161", "238 59 18263660587607386642", "3117164 225 18124897672286800385", "31174 14 18335979792166296006", "33824 294 18338234980645763548", "3421961 26 18408882906308733760", "394222 165 18059583549790091721", "5104073 3 18340498815954786569", "5312544 6 18196085762542243991", "58807428 26 18124013875169958416", "6443956 14 18263645061021172965", "7097593 13 18270404880004766169", "7364860 26 18342739632856951052", "7808743 9 10155976163574826498", "81228 2 17331949531330518060", "8988823 20 18410287004707357383", "9841814 1 18338806610696617030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41332, 10, -2 }, { 812, 10, -2 }, { 419, 10, -2 }, { 123, 10, -2 }, { 1101, 10, -2 }, { 132, 10, -2 }, { -12, 10, -2 }, { -376, 10, -2 }, { -224, 10, -2 }, { -557, 10, -2 }, { -53, 10, -2 }, { -22, 10, -2 }, { -37, 10, -2 }, { -3, 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 { 884492, 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 { 2294, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 23, 5, 25, 3, 27, 28, 12, 24, 31, 16, 9, 7, 14, 8, 18, 29, 11, 30, 21, 15, 2, 22, 26, 4, 6, 10, 19, 20, 17 } } } } }, 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 { "32", "1 -0.34", "10 0.08", "11 -0.15", "12 -0.15", "13 0.66", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 1.16", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "4 -0.36", "5 -0.65", "6 -0.57", "7 0.14", "8 0.34", "9 -0.14" } }, { 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 { 6, 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 { "6", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 13 anion", "6 10 14 15 16 17 18 rings", "6 9 11 12 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }