PC-Compounds ::= { { id { id cid 5910585 }, 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 { o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 6, 8, 7, 15, 16, 18, 24, 24, 7, 9, 10, 11, 11, 12, 25, 26, 27, 28, 29, 30, 31, 13, 14, 15, 32, 33, 34, 35, 36, 37, 19, 20, 18, 21, 22, 19, 38, 21, 39, 40, 23, 41, 24, 42 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 14, right 13, rtop 32, rbottom 15, parity opposite, type planar } }, 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 { { 42526, 10, -4 }, { 69806, 10, -4 }, { -4966, 10, -4 }, { -4809, 10, -3 }, { -68804, 10, -4 }, { 56725, 10, -4 }, { 59065, 10, -4 }, { 37847, 10, -4 }, { 64136, 10, -4 }, { 60046, 10, -4 }, { 46559, 10, -4 }, { 23807, 10, -4 }, { 15852, 10, -4 }, { 18978, 10, -4 }, { 1091, 10, -4 }, { -18058, 10, -4 }, { -4472, 10, -3 }, { -39742, 10, -4 }, { -26468, 10, -4 }, { -22795, 10, -4 }, { -36139, 10, -4 }, { -5867, 10, -3 }, { -66512, 10, -4 }, { -61474, 10, -4 }, { 61538, 10, -4 }, { 74989, 10, -4 }, { 61382, 10, -4 }, { 57128, 10, -4 }, { 54553, 10, -4 }, { 70737, 10, -4 }, { 45367, 10, -4 }, { 20252, 10, -4 }, { 23787, 10, -4 }, { 21089, 10, -4 }, { 8219, 10, -4 }, { -695, 10, -4 }, { -3079, 10, -4 }, { -2321, 10, -3 }, { -16172, 10, -4 }, { -39691, 10, -4 }, { -62582, 10, -4 }, { -76935, 10, -4 } }, y { { -3541, 10, -4 }, { 6653, 10, -4 }, { -9179, 10, -4 }, { 11504, 10, -4 }, { 21255, 10, -4 }, { -4731, 10, -4 }, { 4478, 10, -4 }, { 5375, 10, -4 }, { 58, 10, -4 }, { -19157, 10, -4 }, { 10637, 10, -4 }, { 8082, 10, -4 }, { 2124, 10, -4 }, { 17809, 10, -4 }, { 3602, 10, -4 }, { -9361, 10, -4 }, { -9878, 10, -4 }, { 733, 10, -4 }, { 1141, 10, -4 }, { -2009, 10, -3 }, { -20367, 10, -4 }, { -9656, 10, -4 }, { 58, 10, -3 }, { 11929, 10, -4 }, { 10441, 10, -4 }, { -47, 10, -3 }, { -5944, 10, -4 }, { -25925, 10, -4 }, { -22386, 10, -4 }, { -20452, 10, -4 }, { 17599, 10, -4 }, { -4738, 10, -4 }, { 27581, 10, -4 }, { 14051, 10, -4 }, { 19617, 10, -4 }, { 7181, 10, -4 }, { 10886, 10, -4 }, { 9525, 10, -4 }, { -28281, 10, -4 }, { -28808, 10, -4 }, { -17901, 10, -4 }, { 816, 10, -4 } }, z { { -6982, 10, -4 }, { 12303, 10, -4 }, { -7357, 10, -4 }, { -6166, 10, -4 }, { -5509, 10, -4 }, { -4779, 10, -4 }, { 692, 10, -3 }, { 2585, 10, -4 }, { -17181, 10, -4 }, { -124, 10, -3 }, { 11149, 10, -4 }, { 2282, 10, -4 }, { -693, 10, -3 }, { 12765, 10, -4 }, { -888, 10, -3 }, { -3324, 10, -4 }, { 4962, 10, -4 }, { -2554, 10, -4 }, { -6767, 10, -4 }, { 4185, 10, -4 }, { 8342, 10, -4 }, { 9021, 10, -4 }, { 5555, 10, -4 }, { -2401, 10, -4 }, { -19555, 10, -4 }, { -15835, 10, -4 }, { -25923, 10, -4 }, { -9344, 10, -4 }, { 7681, 10, -4 }, { 742, 10, -4 }, { 19244, 10, -4 }, { -1416, 10, -3 }, { 11528, 10, -4 }, { 22845, 10, -4 }, { 124, 10, -2 }, { -1909, 10, -3 }, { -1885, 10, -4 }, { -12838, 10, -4 }, { 6853, 10, -4 }, { 142, 10, -2 }, { 14877, 10, -4 }, { 8545, 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 "005A303900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 729454, 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 { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10066227 112 18411420652424394068", "10299344 5 17604154817327631478", "10319926 262 18262237823993278723", "10638233 991 15502665918112921214", "10674148 151 17967533463659039178", "11089746 13 15626223528435721154", "11524674 6 18201721764731511151", "11545043 162 18336547230640162123", "11796584 16 18409447016447027458", "12236239 1 16660364787583148380", "13402501 40 18272650138852544689", "13533116 47 18131073684744941694", "13878862 14 16916769808887092504", "13914758 101 16558477391871065019", "14251732 16 9439395830943117239", "14251758 9 18131635590661990212", "14251764 18 17530966912103158431", "14341114 176 18410858788896959152", "14347424 109 17489586749991734218", "14856354 85 16370731452391858035", "14933364 13 18334861631727282012", "15142383 8 18413385432896075504", "15183329 4 18131635556191514658", "15348495 7 18340485693832684314", "15461852 350 18410571813058692471", "15537594 2 14923937985670244555", "15716309 27 15357695288621189741", "15799311 1 16153430528086722778", "17093844 174 18408599288665555921", "17844677 252 18260832635042727356", "20281389 69 18131070445938277601", "20511986 3 13973683871590479373", "20567600 75 18341896277041100430", "21033648 29 18200861976375625000", "21279426 13 18268712718698122550", "21315763 191 17167862006240440138", "21344244 181 15213298583072866136", "21521721 280 14201406001552955116", "21774942 28 16844739608166376737", "220451 1 16877661275181512890", "22149856 69 11963671067178776325", "22950370 63 17095238146623710142", "23035841 295 16587740945114846970", "23424782 7 8790592719695969629", "23522609 53 16733284368772929996", "23559900 14 18411695525840938665", "2838139 119 17132116832156621241", "3004659 81 18113624503983899780", "34797466 226 16732991933799321670", "351380 3 16153420670872877635", "4073 2 18114747156842933578", "4325135 7 9007056868127691530", "497634 4 10665213840160298511", "5104073 3 17749956694568407169", "5265222 85 18117293647205572574", "5385378 56 18263084323577542787", "59755656 215 18411984619936573726", "59755656 520 18408879642867266775", "6328613 192 18187654634102737372", "7226269 152 18413109451108813633", "9995097 60 18413109463323756879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46456, 10, -2 }, { 2147, 10, -2 }, { 179, 10, -2 }, { 118, 10, -2 }, { 241, 10, -2 }, { 28, 10, -2 }, { 1, 10, -2 }, { -237, 10, -2 }, { -101, 10, -2 }, { -137, 10, -2 }, { -3, 10, -1 }, { 117, 10, -2 }, { -16, 10, -2 }, { 199, 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 { 100609, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2558, 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, 78, 27, 104, 67, 101, 111, 91, 65, 42, 126, 87, 32, 122, 53, 82, 86, 31, 125, 47, 69, 98, 73, 9, 105, 75, 120, 21, 68, 108, 60, 36, 88, 110, 34, 35, 6, 41, 76, 23, 5, 29, 59, 10, 8, 109, 97, 33, 46, 113, 37, 83, 100, 14, 7, 17, 81, 18, 39, 71, 90, 40, 116, 49, 51, 13, 25, 3, 24, 4, 114, 11, 99, 107, 119, 70, 55, 95, 57, 28, 79, 121, 63, 12, 74, 2, 20, 16, 43, 54, 124, 26, 106, 117, 48, 92, 61, 85, 50, 93, 66, 115, 19, 30, 62, 56, 123, 44, 112, 15, 77, 45, 52, 103, 72, 38, 22, 94, 96, 58, 84, 64, 80, 89, 102, 118 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "11 -0.14", "12 -0.14", "13 -0.29", "14 0.14", "15 0.42", "16 0.08", "17 0.03", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.18", "23 -0.14", "24 0.71", "3 -0.36", "31 0.15", "32 0.15", "38 0.15", "39 0.15", "4 -0.23", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.34", "7 0.49", "8 0.08" } }, { 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 { 44, 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 { "9", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "3 6 9 10 hydrophobe", "5 1 6 7 8 11 rings", "6 16 17 18 19 20 21 rings", "6 4 17 18 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }