PC-Compounds ::= { { id { id cid 24933772 }, 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 { s, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 16, 15, 19, 22, 21, 23, 8, 9, 13, 11, 16, 32, 15, 16, 33, 10, 24, 25, 11, 26, 27, 12, 28, 29, 12, 15, 14, 30, 31, 17, 18, 19, 34, 20, 35, 21, 21, 36, 37, 38, 39, 40, 41, 42 }, order { double, double, 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, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 6557, 10, -3 }, { 41303, 10, -4 }, { -38884, 10, -4 }, { -57163, 10, -4 }, { 4261, 10, -4 }, { 40202, 10, -4 }, { 51885, 10, -4 }, { 6014, 10, -4 }, { 1675, 10, -3 }, { 16541, 10, -4 }, { 28932, 10, -4 }, { 28748, 10, -4 }, { -6758, 10, -4 }, { -20166, 10, -4 }, { 41034, 10, -4 }, { 51981, 10, -4 }, { -23409, 10, -4 }, { -29341, 10, -4 }, { -35827, 10, -4 }, { -41759, 10, -4 }, { -45002, 10, -4 }, { -28953, 10, -4 }, { -65958, 10, -4 }, { 9035, 10, -4 }, { -332, 10, -3 }, { 15624, 10, -4 }, { 18488, 10, -4 }, { 19305, 10, -4 }, { 12167, 10, -4 }, { -5959, 10, -4 }, { -638, 10, -3 }, { 39767, 10, -4 }, { 60464, 10, -4 }, { -15927, 10, -4 }, { -26934, 10, -4 }, { -48375, 10, -4 }, { -33056, 10, -4 }, { -2688, 10, -3 }, { -19876, 10, -4 }, { -75141, 10, -4 }, { -61818, 10, -4 }, { -68796, 10, -4 } }, y { { -1489, 10, -3 }, { 11458, 10, -4 }, { -20818, 10, -4 }, { 46, 10, -4 }, { 2896, 10, -4 }, { -6649, 10, -4 }, { -709, 10, -4 }, { 15244, 10, -4 }, { -716, 10, -4 }, { 13204, 10, -4 }, { -275, 10, -4 }, { 5994, 10, -4 }, { 4192, 10, -4 }, { 3053, 10, -4 }, { 5962, 10, -4 }, { -7099, 10, -4 }, { -8464, 10, -4 }, { 13521, 10, -4 }, { -9515, 10, -4 }, { 12471, 10, -4 }, { 952, 10, -4 }, { -31045, 10, -4 }, { 11185, 10, -4 }, { 23541, 10, -4 }, { 18259, 10, -4 }, { -10903, 10, -4 }, { 596, 10, -3 }, { 23021, 10, -4 }, { 7401, 10, -4 }, { 13498, 10, -4 }, { -394, 10, -3 }, { -11208, 10, -4 }, { -936, 10, -4 }, { -16314, 10, -4 }, { 22554, 10, -4 }, { 2099, 10, -3 }, { -39261, 10, -4 }, { -35091, 10, -4 }, { -27649, 10, -4 }, { 8749, 10, -4 }, { 20208, 10, -4 }, { 12788, 10, -4 } }, z { { 9444, 10, -4 }, { -2516, 10, -3 }, { -9585, 10, -4 }, { -7787, 10, -4 }, { 805, 10, -3 }, { 10742, 10, -4 }, { -8651, 10, -4 }, { 308, 10, -4 }, { 15022, 10, -4 }, { -10691, 10, -4 }, { 614, 10, -3 }, { -5739, 10, -4 }, { 17567, 10, -4 }, { 10813, 10, -4 }, { -14181, 10, -4 }, { 3634, 10, -4 }, { 3643, 10, -4 }, { 11716, 10, -4 }, { -2621, 10, -4 }, { 5452, 10, -4 }, { -1717, 10, -4 }, { -10023, 10, -4 }, { -6376, 10, -4 }, { 6848, 10, -4 }, { -4588, 10, -4 }, { 1895, 10, -3 }, { 23571, 10, -4 }, { -14716, 10, -4 }, { -18914, 10, -4 }, { 23345, 10, -4 }, { 24953, 10, -4 }, { 19809, 10, -4 }, { -1409, 10, -3 }, { 3339, 10, -4 }, { 17259, 10, -4 }, { 6576, 10, -4 }, { -15988, 10, -4 }, { -58, 10, -4 }, { -15128, 10, -4 }, { -11822, 10, -4 }, { -11006, 10, -4 }, { 4081, 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 "017C758C00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68414, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50815, 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 { "10 15 16200134492923446954", "10613725 11 18040433278417429557", "106641 1 13110666272710002490", "10803635 8 18412823582221972111", "11315181 36 18201719561048602768", "11796584 16 18060136561142009446", "12236239 1 18261111876345852081", "12363563 72 16343433885540190513", "12516196 113 15626220208420707377", "12616971 3 18113905957126869618", "12730499 353 15430038734033716257", "12788726 201 18336273344581129953", "13544653 18 15410905058287896864", "14251751 18 18131066082077678330", "14251752 14 18260544489912857317", "14251764 30 17829900085576933275", "14294032 229 18054792785468524841", "14386348 63 16343988013387971521", "14848160 23 16487255452218640773", "14910302 57 17987246538196735044", "15183329 4 18333736788308437349", "15510800 12 17060063682692569631", "15788980 27 18408889546375633226", "16988056 13 15095653763025560313", "17834072 8 16515407339689044488", "17870717 6 17918004884006134245", "18186145 218 15719396165717930808", "18222031 100 18131360696050313800", "19489759 90 17703507718863650777", "19958102 18 18270960142320078015", "200 152 18113622270500704920", "20511986 3 18335971030675566106", "20612939 158 17313110748049980180", "20645477 70 17240210932631953346", "21781051 124 18340492283378847443", "221357 26 16950278486156992948", "22224240 67 13829835925402186074", "22849339 104 18201446934359136871", "23402539 116 18113337488282956464", "23557571 272 17346599638400891432", "23559900 14 17988347282559324433", "29717793 49 18261115141064263884", "3004659 81 18113897144059817210", "3383291 50 17417810682360030687", "339767 52 18202843253516510054", "44062 13 18271804687725916143", "44317340 157 17895767312531574365", "559249 180 18411132533296657315", "574716 61 18042690674663185829", "57724786 102 16371018428851974772", "59682541 35 14620214374261099498", "59755656 215 17917711271346642591", "59755656 520 16805041813949229731", "602551 16 18060702801588739326", "633830 44 16950563311033965008", "7471813 234 18260268547455852540", "7808743 9 11242236442552100591", "960060 61 18113624503830866844", "9971528 1 18040151834239089808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44463, 10, -2 }, { 153, 10, -1 }, { 191, 10, -2 }, { 163, 10, -2 }, { 214, 10, -2 }, { 148, 10, -2 }, { 33, 10, -2 }, { 245, 10, -2 }, { 268, 10, -2 }, { -17, 10, -1 }, { 62, 10, -2 }, { 139, 10, -2 }, { -31, 10, -2 }, { -218, 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 { 939195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2525, 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 { 5, 55, 40, 42, 11, 21, 48, 4, 39, 45, 57, 56, 1, 43, 47, 54, 38, 35, 28, 52, 10, 3, 16, 24, 23, 46, 44, 37, 29, 36, 15, 33, 49, 41, 30, 22, 50, 18, 9, 25, 34, 26, 2, 27, 13, 32, 8, 17, 31, 58, 53, 19, 12, 7, 14, 20, 6, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.38", "10 0.14", "11 -0.03", "12 -0.12", "13 0.41", "14 -0.14", "15 0.62", "16 0.5", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 0.08", "22 0.28", "23 0.28", "3 -0.36", "32 0.37", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 -0.81", "6 -0.54", "7 -0.49", "8 0.27", "9 0.41" } }, { 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 { 48, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "6 14 17 18 19 20 21 rings", "6 5 8 9 10 11 12 rings", "6 6 7 11 12 15 16 rings" } } }, count { heavy-atom 23, 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 6 } } }