PC-Compounds ::= { { id { id cid 5321398 }, 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, 47, 48, 49, 50, 51 }, element { o, o, o, o, o, o, o, o, o, o, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30 }, aid2 { 14, 15, 15, 17, 11, 39, 12, 40, 13, 41, 16, 42, 26, 27, 24, 28, 50, 31, 51, 12, 13, 32, 14, 33, 15, 34, 16, 35, 36, 37, 38, 18, 19, 21, 43, 22, 44, 21, 22, 23, 45, 46, 24, 27, 25, 26, 28, 29, 47, 30, 31, 48, 31, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, double, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 15, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 36, parity clockwise, type tetrahedral } }, 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, 47, 48, 49, 50, 51 }, conformers { { x { { 37534, 10, -4 }, { 32124, 10, -4 }, { 77585, 10, -4 }, { 67722, 10, -4 }, { 57492, 10, -4 }, { 26673, 10, -4 }, { -45525, 10, -4 }, { -22957, 10, -4 }, { -44559, 10, -4 }, { -8583, 10, -3 }, { 64375, 10, -4 }, { 60133, 10, -4 }, { 54912, 10, -4 }, { 45231, 10, -4 }, { 40293, 10, -4 }, { 40505, 10, -4 }, { 1859, 10, -3 }, { 10995, 10, -4 }, { 12521, 10, -4 }, { -8942, 10, -4 }, { -2805, 10, -4 }, { -1278, 10, -4 }, { -23504, 10, -4 }, { -29655, 10, -4 }, { -44382, 10, -4 }, { -51576, 10, -4 }, { -3181, 10, -3 }, { -51086, 10, -4 }, { -65516, 10, -4 }, { -6503, 10, -3 }, { -7223, 10, -3 }, { 64958, 10, -4 }, { 62383, 10, -4 }, { 56772, 10, -4 }, { 4306, 10, -3 }, { 38189, 10, -4 }, { 41857, 10, -4 }, { 45771, 10, -4 }, { 83312, 10, -4 }, { 65735, 10, -4 }, { 55913, 10, -4 }, { 22109, 10, -4 }, { 15735, 10, -4 }, { 18295, 10, -4 }, { -864, 10, -3 }, { -592, 10, -3 }, { -28477, 10, -4 }, { -71145, 10, -4 }, { -70336, 10, -4 }, { -5104, 10, -3 }, { -88803, 10, -4 } }, y { { -5343, 10, -4 }, { 17353, 10, -4 }, { 2851, 10, -4 }, { -23719, 10, -4 }, { 23106, 10, -4 }, { -30523, 10, -4 }, { 20145, 10, -4 }, { -13831, 10, -4 }, { -28304, 10, -4 }, { -4917, 10, -4 }, { 129, 10, -4 }, { -1351, 10, -3 }, { 11165, 10, -4 }, { -15957, 10, -4 }, { 726, 10, -3 }, { -28985, 10, -4 }, { 15568, 10, -4 }, { 14606, 10, -4 }, { 1471, 10, -3 }, { 11906, 10, -4 }, { 1277, 10, -3 }, { 12875, 10, -4 }, { 9974, 10, -4 }, { -3584, 10, -4 }, { -4095, 10, -4 }, { 784, 10, -3 }, { 20499, 10, -4 }, { -16355, 10, -4 }, { 7587, 10, -4 }, { -16583, 10, -4 }, { -4639, 10, -4 }, { -19, 10, -4 }, { -14011, 10, -4 }, { 13496, 10, -4 }, { -16467, 10, -4 }, { 6755, 10, -4 }, { -28851, 10, -4 }, { -37648, 10, -4 }, { -4394, 10, -4 }, { -23401, 10, -4 }, { 21237, 10, -4 }, { -22733, 10, -4 }, { 1526, 10, -3 }, { 15621, 10, -4 }, { 1202, 10, -3 }, { 1225, 10, -3 }, { 30805, 10, -4 }, { 1688, 10, -3 }, { -26078, 10, -4 }, { -35552, 10, -4 }, { -14178, 10, -4 } }, z { { 4066, 10, -4 }, { 3927, 10, -4 }, { 139, 10, -4 }, { -5544, 10, -4 }, { -7216, 10, -4 }, { 2158, 10, -4 }, { -844, 10, -4 }, { 256, 10, -4 }, { -86, 10, -4 }, { -2063, 10, -4 }, { -4566, 10, -4 }, { 882, 10, -4 }, { 167, 10, -4 }, { -1609, 10, -4 }, { -2, 10, -1 }, { 4767, 10, -4 }, { 306, 10, -3 }, { 14679, 10, -4 }, { -9432, 10, -4 }, { 13, 10, -2 }, { 13796, 10, -4 }, { -10314, 10, -4 }, { 366, 10, -4 }, { 126, 10, -4 }, { -424, 10, -4 }, { -895, 10, -4 }, { -118, 10, -4 }, { -514, 10, -4 }, { -1455, 10, -4 }, { -107, 10, -3 }, { -154, 10, -3 }, { -15519, 10, -4 }, { 11606, 10, -4 }, { 10718, 10, -4 }, { -12366, 10, -4 }, { -12764, 10, -4 }, { 15633, 10, -4 }, { 663, 10, -4 }, { -2913, 10, -4 }, { -15058, 10, -4 }, { -16627, 10, -4 }, { 5777, 10, -4 }, { 24432, 10, -4 }, { -18585, 10, -4 }, { 2294, 10, -3 }, { -20127, 10, -4 }, { 4, 10, -3 }, { -1819, 10, -4 }, { -1139, 10, -4 }, { -24, 10, -3 }, { -204, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005132B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035937, 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 { 91444, 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 { "10299344 5 18411140237945564917", "10595046 47 18409169900640796624", "11135609 99 18343581820694749558", "11456790 92 17489319611874392683", "11524674 6 16917350364079758647", "11578080 2 17025134247963729399", "117089 54 17972890425928557515", "11719270 70 17918277545272402998", "11796584 16 18273501182147412301", "11991303 11 13695878051113168553", "12236239 1 17749666381303459605", "12516196 113 18131348613964464624", "12788726 201 17560806472602699128", "13533116 47 18342173375435664649", "1361 2 18187368761791288300", "13685833 64 18411138030406117409", "13782708 43 17988356070494785133", "14251764 18 18201722860090024077", "14347332 77 18335415725875143065", "14617045 38 18411138047760170286", "15183329 4 18335420153600946465", "15352257 5 18411699893901572367", "15483637 11 18049442840295561026", "15510800 12 17845946121721726502", "15799311 1 18338812151230653233", "17857418 61 18410575076088968577", "19841028 212 18339642227619970650", "20028762 73 18270400482950668502", "20567600 247 18413385445047611595", "20721686 56 18335423483087447747", "21033648 29 14189300313637010377", "21267235 1 18333733555205807345", "21641784 216 14707481447999589181", "22224240 67 14045743729113472509", "23516275 137 18127715792955205811", "23522609 53 18056228905660770345", "23559900 14 18339918333465438177", "23569943 247 17679013807847319786", "23576562 1 14129643119343560551", "25269216 80 15720259308010297651", "3004659 81 18334293154609665912", "335352 9 18410288147812223237", "350125 39 18411417294197136241", "4073 2 18187650274673508386", "4098825 35 18333730195750279477", "4325135 7 18408323289909271572", "437795 51 17846771958428793232", "439807 62 18410575071778469530", "46194498 28 17604147125052040396", "465052 167 18060702784440681276", "59755656 215 18409728469911724655", "6437827 68 18412544318974447463", "999808 66 18114755910302521355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57927, 10, -2 }, { 2223, 10, -2 }, { 291, 10, -2 }, { 85, 10, -2 }, { 424, 10, -2 }, { 172, 10, -2 }, { 12, 10, -2 }, { 813, 10, -2 }, { -271, 10, -2 }, { -187, 10, -2 }, { 9, 10, -2 }, { -33, 10, -2 }, { -29, 10, -2 }, { -24, 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 { 1271375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3088, 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, 38, 94, 77, 88, 28, 108, 5, 18, 30, 99, 75, 25, 112, 52, 39, 98, 20, 15, 79, 101, 70, 109, 82, 21, 102, 19, 110, 41, 71, 87, 51, 8, 85, 11, 96, 97, 56, 107, 9, 48, 92, 29, 53, 59, 60, 6, 4, 93, 23, 17, 111, 27, 49, 89, 3, 91, 13, 14, 10, 58, 50, 105, 80, 22, 57, 83, 32, 12, 2, 55, 40, 7, 35, 47, 100, 63, 61, 67, 54, 64, 72, 90, 26, 31, 95, 42, 106, 66, 76, 73, 84, 65, 103, 46, 34, 86, 33, 16, 62, 104, 74, 69, 24, 36, 78, 81, 44, 68, 45, 43, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.56", "10 -0.53", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.03", "21 -0.15", "22 -0.15", "23 -0.01", "24 0.47", "25 0.09", "26 0.08", "27 -0.07", "28 0.08", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.08", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.45", "51 0.45", "6 -0.68", "7 -0.16", "8 -0.57", "9 -0.53" } }, { 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 { 52, 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 { "18", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 1 11 12 13 14 15 rings", "6 17 18 19 20 21 22 rings", "6 25 26 28 29 30 31 rings", "6 7 23 24 25 26 27 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }