PC-Compounds ::= { { id { id cid 17281495 }, 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 }, element { o, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 12, 4, 12, 36, 12, 13, 37, 5, 6, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 11, 32, 33, 34, 35, 14, 15, 16, 38, 17, 39, 18, 19, 18, 20, 40, 41, 42, 43, 44, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 1588, 10, -4 }, { -1167, 10, -3 }, { 10997, 10, -4 }, { -24367, 10, -4 }, { -29452, 10, -4 }, { -33768, 10, -4 }, { -36152, 10, -4 }, { -46965, 10, -4 }, { -51436, 10, -4 }, { -56989, 10, -4 }, { -58753, 10, -4 }, { 553, 10, -4 }, { 24853, 10, -4 }, { 33922, 10, -4 }, { 29449, 10, -4 }, { 47585, 10, -4 }, { 43113, 10, -4 }, { 5218, 10, -3 }, { 57283, 10, -4 }, { 48029, 10, -4 }, { -22347, 10, -4 }, { -36113, 10, -4 }, { -20918, 10, -4 }, { -35599, 10, -4 }, { -28473, 10, -4 }, { -32754, 10, -4 }, { -32819, 10, -4 }, { -51925, 10, -4 }, { -44908, 10, -4 }, { -54892, 10, -4 }, { -54563, 10, -4 }, { -54685, 10, -4 }, { -66694, 10, -4 }, { -69453, 10, -4 }, { -56196, 10, -4 }, { -11756, 10, -4 }, { 8415, 10, -4 }, { 30346, 10, -4 }, { 22959, 10, -4 }, { 62836, 10, -4 }, { 58971, 10, -4 }, { 53579, 10, -4 }, { 6689, 10, -3 }, { 47942, 10, -4 }, { 41724, 10, -4 }, { 58244, 10, -4 } }, y { { 15376, 10, -4 }, { -3134, 10, -4 }, { -5975, 10, -4 }, { 3896, 10, -4 }, { 5117, 10, -4 }, { -2804, 10, -4 }, { -7429, 10, -4 }, { 4374, 10, -4 }, { -6813, 10, -4 }, { 5521, 10, -4 }, { -7092, 10, -4 }, { 3293, 10, -4 }, { -355, 10, -3 }, { -14108, 10, -4 }, { 9399, 10, -4 }, { -11717, 10, -4 }, { 11788, 10, -4 }, { 1229, 10, -4 }, { -23004, 10, -4 }, { 25633, 10, -4 }, { 1408, 10, -3 }, { 13752, 10, -4 }, { 7564, 10, -4 }, { -13257, 10, -4 }, { -3406, 10, -4 }, { -8514, 10, -4 }, { -16516, 10, -4 }, { -994, 10, -4 }, { 14432, 10, -4 }, { -15468, 10, -4 }, { 2036, 10, -4 }, { 14186, 10, -4 }, { 7918, 10, -4 }, { -7999, 10, -4 }, { -16133, 10, -4 }, { -13262, 10, -4 }, { -15655, 10, -4 }, { -2421, 10, -3 }, { 18006, 10, -4 }, { 3074, 10, -4 }, { -27396, 10, -4 }, { -30815, 10, -4 }, { -19613, 10, -4 }, { 31437, 10, -4 }, { 30672, 10, -4 }, { 2562, 10, -3 } }, z { { -234, 10, -4 }, { -4191, 10, -4 }, { -2825, 10, -4 }, { -4104, 10, -4 }, { 10329, 10, -4 }, { -14165, 10, -4 }, { 16021, 10, -4 }, { -16876, 10, -4 }, { 16498, 10, -4 }, { -5392, 10, -4 }, { 3059, 10, -4 }, { -2207, 10, -4 }, { -1337, 10, -4 }, { -2277, 10, -4 }, { 107, 10, -3 }, { -806, 10, -4 }, { 2539, 10, -4 }, { 1601, 10, -4 }, { -1813, 10, -4 }, { 5111, 10, -4 }, { -767, 10, -3 }, { 11242, 10, -4 }, { 16807, 10, -4 }, { -11436, 10, -4 }, { -23786, 10, -4 }, { 2641, 10, -3 }, { 10894, 10, -4 }, { -25076, 10, -4 }, { -20745, 10, -4 }, { 22301, 10, -4 }, { 22182, 10, -4 }, { 882, 10, -4 }, { -9949, 10, -4 }, { 5372, 10, -4 }, { -2572, 10, -4 }, { -4936, 10, -4 }, { -4563, 10, -4 }, { -4135, 10, -4 }, { 1888, 10, -4 }, { 2745, 10, -4 }, { 8068, 10, -4 }, { -8538, 10, -4 }, { -5837, 10, -4 }, { -4169, 10, -4 }, { 12515, 10, -4 }, { 9063, 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 "0107B1D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 501566, 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 { 20351, 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 { "10912923 1 17418373618631197828", "11045977 3 18259708912599570130", "11287383 113 17821446884739919509", "12107183 9 16840247990906859467", "12236239 1 17775566451094084373", "12403259 415 18040436598548442666", "12596602 18 18201722885891567755", "12616971 3 17846500322388486350", "12730499 353 18335987549652497418", "13167372 99 18059859415582023721", "13533116 47 18343584036501871386", "13675066 3 18113617910644532820", "13760787 5 18202563985999768244", "13955234 65 18341888615774096584", "1420 363 18186804668806776135", "14251764 18 17275101726536926498", "14341114 176 18409173224549344736", "14386348 63 18040719168873721731", "14573314 32 17603584110499632791", "14848160 23 18187366532175650251", "15788980 27 18260547835597357655", "15880784 105 18412266159723006683", "17834072 33 17846212276032834525", "17844677 252 18411703162234820605", "17870717 6 17022627459883186971", "19377110 9 17418092118079947018", "19489759 90 16805602569105601825", "200 152 18273210894335692349", "20645477 70 18411975828634417014", "21033648 29 18262220192931424037", "21033650 10 15142088630357354542", "21267235 1 18343024346782237510", "21623969 137 18411425011626269295", "220451 1 17989207083229438212", "22061861 79 18333731299340375903", "2297311 6 17022908930538303415", "2303208 19 18113344102131977227", "23081809 10 17346594192529610869", "23402539 116 15123502606487852173", "23557571 272 17240765030135733223", "23559900 14 17748829596724021158", "239999 70 17967816055174272090", "29717793 49 17632293454496938148", "3004659 81 15864078679881097670", "34797466 226 17168153355330802404", "465052 167 18341052930807551910", "5104073 3 18339075987278158104", "5283173 99 17894905183983794453", "542803 24 16917069975181114245", "59755656 215 17458346307988100883", "90127 26 18334293141276702260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39576, 10, -2 }, { 1658, 10, -2 }, { 176, 10, -2 }, { 125, 10, -2 }, { 226, 10, -2 }, { 26, 10, -2 }, { -9, 10, -2 }, { -242, 10, -2 }, { -92, 10, -2 }, { -379, 10, -2 }, { -18, 10, -2 }, { 243, 10, -2 }, { -9, 10, -2 }, { 139, 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 { 804384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2289, 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, 32, 31, 29, 12, 13, 9, 30, 11, 28, 19, 4, 24, 17, 22, 14, 23, 15, 5, 16, 7, 6, 20, 2, 21, 25, 8, 26, 3, 18, 10, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.57", "12 0.69", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.14", "18 -0.15", "19 0.14", "2 -0.73", "20 0.14", "3 -0.55", "36 0.37", "37 0.37", "38 0.15", "39 0.15", "4 0.3", "40 0.15" } }, { 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 { 56, 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 { "4", "1 1 acceptor", "1 2 donor", "1 3 donor", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 20, 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 3 } } }