PC-Compounds ::= { { id { id cid 246231 }, 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 }, element { cl, cl, s, n, n, n, n, 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, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 17, 12, 14, 8, 9, 11, 10, 11, 8, 16, 12, 16, 10, 13, 22, 23, 12, 24, 25, 26, 15, 27, 28, 17, 18, 29, 19, 20, 30, 21, 31, 21, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -76034, 10, -4 }, { 36088, 10, -4 }, { 11227, 10, -4 }, { -37922, 10, -4 }, { -1896, 10, -3 }, { -28905, 10, -4 }, { -451, 10, -3 }, { -27816, 10, -4 }, { -52087, 10, -4 }, { -16143, 10, -4 }, { -32104, 10, -4 }, { -4166, 10, -4 }, { -58522, 10, -4 }, { 23251, 10, -4 }, { 37447, 10, -4 }, { -16678, 10, -4 }, { 43931, 10, -4 }, { 43961, 10, -4 }, { 57103, 10, -4 }, { 57133, 10, -4 }, { 63704, 10, -4 }, { -5677, 10, -3 }, { -53535, 10, -4 }, { -37909, 10, -4 }, { -57119, 10, -4 }, { -54096, 10, -4 }, { 2113, 10, -3 }, { 21828, 10, -4 }, { -16575, 10, -4 }, { 38969, 10, -4 }, { 62364, 10, -4 }, { 62271, 10, -4 }, { 7396, 10, -3 } }, y { { -1775, 10, -4 }, { -6366, 10, -4 }, { 6257, 10, -4 }, { 6717, 10, -4 }, { 18244, 10, -4 }, { -15664, 10, -4 }, { -15543, 10, -4 }, { -2421, 10, -4 }, { 4078, 10, -4 }, { 4927, 10, -4 }, { 18978, 10, -4 }, { -2124, 10, -4 }, { 1063, 10, -4 }, { -7317, 10, -4 }, { -247, 10, -3 }, { -21393, 10, -4 }, { -1751, 10, -4 }, { 1302, 10, -4 }, { 2803, 10, -4 }, { 5853, 10, -4 }, { 6603, 10, -4 }, { 12869, 10, -4 }, { -4291, 10, -4 }, { 28037, 10, -4 }, { 9399, 10, -4 }, { -7863, 10, -4 }, { -15125, 10, -4 }, { -12105, 10, -4 }, { -32141, 10, -4 }, { 789, 10, -4 }, { 3448, 10, -4 }, { 8817, 10, -4 }, { 10148, 10, -4 } }, z { { -8531, 10, -4 }, { -25166, 10, -4 }, { 1329, 10, -4 }, { 2672, 10, -4 }, { 551, 10, -4 }, { 5467, 10, -4 }, { 4757, 10, -4 }, { 363, 10, -3 }, { 3449, 10, -4 }, { 2296, 10, -4 }, { 821, 10, -4 }, { 2919, 10, -4 }, { -10043, 10, -4 }, { 2845, 10, -4 }, { 1775, 10, -4 }, { 59, 10, -2 }, { -10501, 10, -4 }, { 13466, 10, -4 }, { -11095, 10, -4 }, { 12871, 10, -4 }, { 591, 10, -4 }, { 8042, 10, -4 }, { 10385, 10, -4 }, { -274, 10, -4 }, { -16999, 10, -4 }, { -1458, 10, -3 }, { -4531, 10, -4 }, { 12617, 10, -4 }, { 7362, 10, -4 }, { 23105, 10, -4 }, { -20586, 10, -4 }, { 21968, 10, -4 }, { 129, 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 "0003C1D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 385637, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3058, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10299344 5 14764627530193454021", "10670039 82 18042700411939705940", "12236239 1 17240483623994426434", "12390115 104 18127702539054863065", "12516196 113 17704069598974836472", "12596602 18 16660368103598776400", "12616971 3 16370728166599295342", "12730499 353 17132114641675580390", "12916748 109 18409172086509637952", "13167372 99 15864346913468249893", "13533116 47 18340767027477030722", "13668630 136 15267350608748032292", "13914758 101 15430309197062237837", "14123256 10 18413105061614878391", "14386348 63 17989215845527172126", "15131766 46 15648483236367742262", "15183329 4 18113338609185395037", "15375358 24 18130791157548209326", "16988056 13 14035539368371316956", "173720 79 17894627045932694499", "17844677 252 16630533916525784424", "18335252 98 16917347069465432191", "200 152 15195288603615011370", "20511986 3 17531522191798870604", "20645477 56 18411140233729459354", "20645477 70 16845299285544128582", "21033648 29 17418083300739052520", "21033650 10 17971498233785264068", "21150785 3 17131832092513946772", "22122407 14 15719686376452712141", "221357 26 17489868228598962592", "2215653 11 18131354111416646926", "23035841 295 11455889174316747413", "23198884 109 16917072153040841451", "23402539 116 18410004464457411727", "23536379 177 16128659630893400099", "23557571 272 18271535212787590492", "23559900 14 18341045336646022089", "283562 15 18340205177446577201", "2838139 119 16008741408422207855", "300161 21 17748825237390153666", "3472631 163 18261680363224359092", "34797466 226 18060423538515164684", "351380 3 12607402182900440188", "3545911 37 18411421696317107674", "4325135 7 16773793714561745325", "5104073 3 18191028902454995969", "5207 217 18260827103593984603", "59755656 215 18343018887282867703" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41984, 10, -2 }, { 1765, 10, -2 }, { 148, 10, -2 }, { 138, 10, -2 }, { 651, 10, -2 }, { 5, 10, -2 }, { -52, 10, -2 }, { -17, 10, -1 }, { -414, 10, -2 }, { 79, 10, -2 }, { 1, 10, -1 }, { -147, 10, -2 }, { 48, 10, -2 }, { 126, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 872897, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2423, 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, 18, 39, 74, 70, 43, 69, 44, 23, 82, 50, 28, 95, 36, 99, 31, 38, 78, 76, 48, 66, 42, 89, 49, 58, 8, 75, 90, 54, 71, 55, 68, 86, 56, 46, 104, 81, 91, 47, 34, 19, 77, 67, 27, 96, 72, 2, 52, 73, 92, 97, 61, 88, 35, 80, 84, 53, 40, 79, 41, 101, 45, 15, 9, 64, 51, 83, 93, 22, 17, 32, 87, 94, 24, 98, 37, 59, 65, 25, 63, 5, 85, 62, 7, 12, 26, 100, 11, 20, 57, 13, 3, 29, 14, 30, 4, 21, 33, 6, 102, 103, 16, 60, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.29", "10 0.23", "11 0.04", "12 0.41", "13 0.29", "14 0.37", "15 -0.14", "16 0.47", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "24 0.15", "29 0.15", "3 -0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.05", "5 -0.57", "6 -0.57", "7 -0.62", "8 0.11", "9 0.26" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { 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 { "6", "1 7 acceptor", "3 4 5 11 cation", "3 6 7 16 cation", "5 4 5 8 10 11 rings", "6 15 17 18 19 20 21 rings", "6 6 7 8 10 12 16 rings" } } }, count { heavy-atom 21, 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 } } }