PC-Compounds ::= { { id { id cid 3233449 }, 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 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26 }, aid2 { 24, 24, 24, 11, 12, 8, 9, 10, 10, 15, 14, 15, 11, 27, 28, 12, 29, 30, 13, 31, 32, 33, 34, 14, 16, 18, 17, 20, 35, 19, 22, 21, 36, 23, 24, 21, 37, 38, 25, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 36104, 10, -4 }, { 15625, 10, -4 }, { 22889, 10, -4 }, { -42698, 10, -4 }, { -23591, 10, -4 }, { -925, 10, -4 }, { 7072, 10, -4 }, { -30754, 10, -4 }, { -2304, 10, -3 }, { -13292, 10, -4 }, { -44303, 10, -4 }, { -37, 10, -1 }, { -16246, 10, -4 }, { -5405, 10, -4 }, { 8634, 10, -4 }, { -29249, 10, -4 }, { 2202, 10, -3 }, { -7969, 10, -4 }, { 30704, 10, -4 }, { -31525, 10, -4 }, { -20871, 10, -4 }, { 26443, 10, -4 }, { 4363, 10, -3 }, { 26416, 10, -4 }, { 39369, 10, -4 }, { 47962, 10, -4 }, { -32248, 10, -4 }, { -24732, 10, -4 }, { -16302, 10, -4 }, { -19118, 10, -4 }, { -49166, 10, -4 }, { -50968, 10, -4 }, { -43616, 10, -4 }, { -3646, 10, -3 }, { -37745, 10, -4 }, { 197, 10, -4 }, { -41551, 10, -4 }, { -2256, 10, -3 }, { 19884, 10, -4 }, { 50501, 10, -4 }, { 42743, 10, -4 }, { 58026, 10, -4 } }, y { { 6006, 10, -4 }, { 10342, 10, -4 }, { -10149, 10, -4 }, { 31172, 10, -4 }, { 10582, 10, -4 }, { 6037, 10, -4 }, { -16694, 10, -4 }, { 14638, 10, -4 }, { 20715, 10, -4 }, { 1198, 10, -4 }, { 20549, 10, -4 }, { 26308, 10, -4 }, { -1236, 10, -3 }, { -21188, 10, -4 }, { -3328, 10, -4 }, { -17173, 10, -4 }, { 1408, 10, -4 }, { -34837, 10, -4 }, { 4354, 10, -4 }, { -30862, 10, -4 }, { -39701, 10, -4 }, { 3098, 10, -4 }, { 8928, 10, -4 }, { 2695, 10, -4 }, { 7673, 10, -4 }, { 10588, 10, -4 }, { 6138, 10, -4 }, { 2214, 10, -3 }, { 28775, 10, -4 }, { 16416, 10, -4 }, { 24644, 10, -4 }, { 12927, 10, -4 }, { 18716, 10, -4 }, { 34662, 10, -4 }, { -10488, 10, -4 }, { -41964, 10, -4 }, { -34618, 10, -4 }, { -50403, 10, -4 }, { 877, 10, -4 }, { 11262, 10, -4 }, { 8966, 10, -4 }, { 14151, 10, -4 } }, z { { 25892, 10, -4 }, { 20219, 10, -4 }, { 19791, 10, -4 }, { -62, 10, -4 }, { -1018, 10, -4 }, { -4454, 10, -4 }, { -4681, 10, -4 }, { -13189, 10, -4 }, { 9574, 10, -4 }, { -2237, 10, -4 }, { -9462, 10, -4 }, { 12085, 10, -4 }, { -1129, 10, -4 }, { -2463, 10, -4 }, { -5555, 10, -4 }, { 1189, 10, -4 }, { -7932, 10, -4 }, { -1414, 10, -4 }, { 2646, 10, -4 }, { 2194, 10, -4 }, { 891, 10, -4 }, { -21103, 10, -4 }, { 83, 10, -4 }, { 16872, 10, -4 }, { -23664, 10, -4 }, { -13071, 10, -4 }, { -19947, 10, -4 }, { -18459, 10, -4 }, { 6419, 10, -4 }, { 18863, 10, -4 }, { -18372, 10, -4 }, { -5246, 10, -4 }, { 16429, 10, -4 }, { 19137, 10, -4 }, { 2293, 10, -4 }, { -2394, 10, -4 }, { 3995, 10, -4 }, { 1665, 10, -4 }, { -29494, 10, -4 }, { 8169, 10, -4 }, { -33906, 10, -4 }, { -15069, 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 "003156A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 886903, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35699, 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 { "10165383 225 17982205307569439569", "10319926 262 18270388499922457840", "10498660 4 18413112740378801716", "1100329 8 18050857615106851070", "11049842 53 18337674114379806550", "11582403 64 16517344619401266973", "11595378 159 18187653556371641243", "11640471 11 17894349990529773660", "11796584 16 18341623582022398654", "12107183 9 18189611649674402578", "12160290 23 18339069488929302927", "12236239 1 17532366659752697590", "12549972 3 17917712392375473762", "12553582 1 18047471415872832623", "12716301 132 18341891917797085266", "12788726 201 18116431634115526635", "13009979 54 17896296152318766858", "13140716 1 18192156997111796515", "13726171 33 18198640997759751408", "13965767 371 17968377832159062588", "15806764 133 17702958048843782496", "15842332 3 17749100132387373930", "16752209 62 18336540629075240671", "16988056 13 16603491135819775901", "20510252 161 18341336707364194595", "20600515 1 17687164800992296979", "21792961 116 17560262279499323348", "22182313 1 17560521828198417608", "2255824 54 17762906459590399775", "22907989 373 18264203780779772981", "23557571 272 18200597015548154236", "23559900 14 18272101452991442142", "238 59 16558745702836421196", "244849 19 17632578258178921334", "283562 15 18264777730102935799", "458136 41 18123202199344034269", "469060 322 18336841861697740897", "474 4 18122343485010391741", "57527295 17 17130718179697239004", "6049 1 17702956957874207112", "621550 5 17340721825569686674", "7615 1 17676755578551688486", "7808743 9 18409456894497463036", "81228 2 18267029525711058087", "84936 182 17840302221098774801", "9849439 229 18196364828159216545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49243, 10, -2 }, { 87, 10, -1 }, { 387, 10, -2 }, { 185, 10, -2 }, { 409, 10, -2 }, { 261, 10, -2 }, { -57, 10, -2 }, { -572, 10, -2 }, { 13, 10, -1 }, { -715, 10, -2 }, { -2, 10, -1 }, { 241, 10, -2 }, { -79, 10, -2 }, { -26, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1092488, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2634, 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 "2010.05.05" }, value ivec { 1, 3, 5, 6, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.34", "10 0.41", "11 0.28", "12 0.28", "14 0.31", "15 0.62", "16 -0.15", "18 -0.15", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 1.16", "25 -0.15", "26 -0.15", "3 -0.34", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "5 -0.84", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 4 acceptor", "3 5 6 10 cation", "3 6 7 15 cation", "6 13 14 16 18 20 21 rings", "6 17 19 22 23 25 26 rings", "6 4 5 8 9 11 12 rings", "6 6 7 10 13 14 15 rings" } } }, count { heavy-atom 26, 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 } } }