PC-Compounds ::= { { id { id cid 25245486 }, 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 }, element { p, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 23 }, aid2 { 4, 5, 6, 7, 16, 17, 15, 32, 18, 37, 38, 17, 19, 20, 14, 30, 31, 20, 21, 19, 23, 22, 23, 22, 35, 36, 15, 16, 24, 17, 25, 18, 26, 27, 28, 29, 21, 33, 22, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 15, bottom 16, below 24, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 14, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 14, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 8, bottom 15, below 27, parity any, 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 }, conformers { { x { { 49002, 10, -4 }, { 9947, 10, -4 }, { 455, 10, -4 }, { 3701, 10, -3 }, { 42548, 10, -4 }, { 59227, 10, -4 }, { 55083, 10, -4 }, { -13109, 10, -4 }, { 19361, 10, -4 }, { -21446, 10, -4 }, { -33379, 10, -4 }, { -52713, 10, -4 }, { -51048, 10, -4 }, { 12255, 10, -4 }, { -777, 10, -4 }, { 19899, 10, -4 }, { -2919, 10, -4 }, { 30737, 10, -4 }, { -26496, 10, -4 }, { -10561, 10, -4 }, { -31482, 10, -4 }, { -45136, 10, -4 }, { -46457, 10, -4 }, { 9993, 10, -4 }, { -899, 10, -3 }, { 24185, 10, -4 }, { -6599, 10, -4 }, { 26343, 10, -4 }, { 38188, 10, -4 }, { 27831, 10, -4 }, { 13613, 10, -4 }, { -8051, 10, -4 }, { -659, 10, -4 }, { -52827, 10, -4 }, { -45417, 10, -4 }, { -60991, 10, -4 }, { 47802, 10, -4 }, { 67916, 10, -4 } }, y { { -14517, 10, -4 }, { 3958, 10, -4 }, { 34143, 10, -4 }, { -4033, 10, -4 }, { -24952, 10, -4 }, { -5896, 10, -4 }, { -20701, 10, -4 }, { 504, 10, -4 }, { 30331, 10, -4 }, { -16705, 10, -4 }, { 8653, 10, -4 }, { -4857, 10, -4 }, { -23593, 10, -4 }, { 18895, 10, -4 }, { 22342, 10, -4 }, { 11558, 10, -4 }, { 1031, 10, -3 }, { 2245, 10, -4 }, { 291, 10, -4 }, { -9896, 10, -4 }, { -10446, 10, -4 }, { -1291, 10, -3 }, { 5275, 10, -4 }, { 11891, 10, -4 }, { 24009, 10, -4 }, { 18553, 10, -4 }, { 13125, 10, -4 }, { -5504, 10, -4 }, { 782, 10, -3 }, { 2722, 10, -3 }, { 34905, 10, -4 }, { 35497, 10, -4 }, { -12033, 10, -4 }, { 11518, 10, -4 }, { -29618, 10, -4 }, { -25177, 10, -4 }, { -32758, 10, -4 }, { -9788, 10, -4 } }, z { { -3888, 10, -4 }, { -7922, 10, -4 }, { -4884, 10, -4 }, { -6754, 10, -4 }, { 6646, 10, -4 }, { 5204, 10, -4 }, { -16137, 10, -4 }, { -82, 10, -3 }, { 15555, 10, -4 }, { 1064, 10, -3 }, { -11438, 10, -4 }, { -5173, 10, -4 }, { 962, 10, -3 }, { 10114, 10, -4 }, { 3057, 10, -4 }, { -831, 10, -4 }, { -6196, 10, -4 }, { 4309, 10, -4 }, { -3523, 10, -4 }, { 7722, 10, -4 }, { 3679, 10, -4 }, { 2657, 10, -4 }, { -11638, 10, -4 }, { 1826, 10, -3 }, { 10108, 10, -4 }, { -8132, 10, -4 }, { -16128, 10, -4 }, { 10673, 10, -4 }, { 10058, 10, -4 }, { 20284, 10, -4 }, { 22616, 10, -4 }, { -9399, 10, -4 }, { 11507, 10, -4 }, { -17812, 10, -4 }, { 15468, 10, -4 }, { 8711, 10, -4 }, { 9419, 10, -4 }, { 7563, 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 "0181372E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 137234, 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 { 81481, 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 { "11796584 16 18187640284753852178", "12363563 72 18272380745692164790", "12403259 118 11599712965857056386", "12403259 226 18263360451382967885", "12516196 113 18272649048146713642", "12596602 18 15267053749161862110", "12633257 1 15554443020160669698", "12760667 363 18269556040259853422", "12788726 201 18192428576615297682", "13134695 92 17917144013356881121", "13533116 47 18200316661979888195", "13544592 145 18334851744860220665", "13544653 18 18201720626775511140", "13631057 29 18338522924845808090", "13955234 65 18125162894400705664", "14790565 3 17257087065555145021", "14866123 147 18051978022008452601", "17349148 13 17060344049757270519", "17492 89 18124591152960569447", "17804303 29 18114178683508431869", "1813 80 17632591439465396332", "18222031 100 17489593359487538396", "193927 3 18342746187055873806", "20374829 77 18260825994933246554", "20403669 9 18341333301787672302", "20645477 70 18342175613298040748", "20832881 197 18411418388828332155", "21065201 7 17895745305509163089", "21250096 35 18412261705831299474", "21279426 13 18337665317938423421", "21682296 61 18342181081229901511", "2215653 11 18408876331025196079", "23175994 123 18411982459742123077", "23559900 14 18261386792960613021", "2838139 119 9151168719399359474", "3004659 81 17894912919551859262", "3027735 51 18125726677661989674", "314173 85 18202286866626213396", "314194 84 18131064952859631558", "3421961 26 18341612672098389808", "437815 12 18272089379110391612", "465052 167 18201445791623295526", "59682541 35 18272077324282041018", "59755656 215 18114452380547562399", "59755656 520 17693381040409928756", "8863177 126 18191312769729256379", "9709674 26 18045499970212359187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41208, 10, -2 }, { 1208, 10, -2 }, { 296, 10, -2 }, { 117, 10, -2 }, { 443, 10, -2 }, { 145, 10, -2 }, { -3, 10, -2 }, { -102, 10, -1 }, { -19, 10, -1 }, { 171, 10, -2 }, { 69, 10, -2 }, { 15, 10, -2 }, { 3, 10, -2 }, { 203, 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 { 867773, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2343, 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, 44, 97, 90, 46, 58, 121, 51, 20, 84, 116, 53, 112, 22, 47, 67, 109, 75, 70, 23, 36, 74, 104, 11, 103, 38, 117, 37, 8, 110, 61, 119, 99, 6, 86, 69, 92, 63, 48, 33, 52, 62, 60, 108, 27, 2, 10, 95, 40, 30, 113, 56, 59, 64, 29, 100, 4, 71, 17, 87, 118, 122, 50, 26, 9, 25, 76, 55, 32, 35, 68, 15, 101, 80, 3, 82, 123, 98, 72, 57, 78, 96, 114, 102, 19, 43, 93, 7, 54, 12, 66, 85, 16, 42, 120, 13, 5, 83, 28, 73, 31, 106, 81, 24, 45, 105, 79, 88, 77, 14, 21, 91, 111, 41, 89, 115, 65, 18, 94, 107, 34, 39, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.51", "10 -0.57", "11 -0.57", "12 -0.62", "13 -0.9", "14 0.27", "15 0.28", "16 0.28", "17 0.54", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.47", "3 -0.68", "30 0.36", "31 0.36", "32 0.4", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "37 0.5", "38 0.5", "4 -0.55", "5 -0.77", "6 -0.77", "7 -0.7", "8 0.05", "9 -0.99" } }, { 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 { 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 { "16", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "1 9 donor", "3 11 12 23 cation", "3 12 13 22 cation", "3 8 10 20 cation", "4 1 5 6 7 anion", "5 2 14 15 16 17 rings", "5 8 10 19 20 21 rings", "6 11 12 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }