PC-Compounds ::= { { id { id cid 6336338 }, 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, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 20, 21, 3, 5, 6, 4, 9, 22, 8, 23, 24, 7, 25, 26, 8, 27, 28, 10, 11, 29, 30, 31, 10, 12, 13, 16, 17, 14, 32, 15, 33, 15, 34, 35, 18, 36, 19, 37, 20, 38, 20, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 9, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 10, bottom 11, below 29, 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 }, conformers { { x { { 53571, 10, -4 }, { -13857, 10, -4 }, { -26153, 10, -4 }, { -31197, 10, -4 }, { -7644, 10, -4 }, { -17779, 10, -4 }, { -2838, 10, -4 }, { -27322, 10, -4 }, { -2353, 10, -3 }, { -12605, 10, -4 }, { 11305, 10, -4 }, { -32245, 10, -4 }, { -10613, 10, -4 }, { -30068, 10, -4 }, { -19281, 10, -4 }, { 21701, 10, -4 }, { 13634, 10, -4 }, { 34627, 10, -4 }, { 26559, 10, -4 }, { 37056, 10, -4 }, { 5668, 10, -3 }, { -33369, 10, -4 }, { -42004, 10, -4 }, { -26274, 10, -4 }, { -14871, 10, -4 }, { 762, 10, -4 }, { -9206, 10, -4 }, { -23051, 10, -4 }, { -251, 10, -3 }, { -22486, 10, -4 }, { -36139, 10, -4 }, { -40865, 10, -4 }, { -2274, 10, -4 }, { -36861, 10, -4 }, { -17639, 10, -4 }, { 19955, 10, -4 }, { 5648, 10, -4 }, { 42682, 10, -4 }, { 28197, 10, -4 }, { 67015, 10, -4 }, { 55212, 10, -4 }, { 50038, 10, -4 } }, y { { -2577, 10, -4 }, { 16976, 10, -4 }, { 9676, 10, -4 }, { 18188, 10, -4 }, { 11446, 10, -4 }, { 30969, 10, -4 }, { -3037, 10, -4 }, { 32471, 10, -4 }, { -4921, 10, -4 }, { -11158, 10, -4 }, { -2923, 10, -4 }, { -1262, 10, -3 }, { -2496, 10, -3 }, { -26299, 10, -4 }, { -32461, 10, -4 }, { -8616, 10, -4 }, { 2874, 10, -4 }, { -851, 10, -3 }, { 2979, 10, -4 }, { -2713, 10, -4 }, { 15216, 10, -4 }, { 10321, 10, -4 }, { 17227, 10, -4 }, { 155, 10, -2 }, { 11295, 10, -4 }, { 17691, 10, -4 }, { 37715, 10, -4 }, { 33168, 10, -4 }, { -8043, 10, -4 }, { 37527, 10, -4 }, { 38311, 10, -4 }, { -8066, 10, -4 }, { -29948, 10, -4 }, { -32174, 10, -4 }, { -43125, 10, -4 }, { -13167, 10, -4 }, { 7213, 10, -4 }, { -12993, 10, -4 }, { 7456, 10, -4 }, { 16734, 10, -4 }, { 20318, 10, -4 }, { 19571, 10, -4 } }, z { { -9404, 10, -4 }, { 4412, 10, -4 }, { 1081, 10, -4 }, { -10518, 10, -4 }, { 16369, 10, -4 }, { 5282, 10, -4 }, { 13473, 10, -4 }, { -6558, 10, -4 }, { -1478, 10, -4 }, { 4954, 10, -4 }, { 7736, 10, -4 }, { -9297, 10, -4 }, { 3292, 10, -4 }, { -10932, 10, -4 }, { -4643, 10, -4 }, { 14987, 10, -4 }, { -4675, 10, -4 }, { 9744, 10, -4 }, { -9917, 10, -4 }, { -2708, 10, -4 }, { -11202, 10, -4 }, { 937, 10, -3 }, { -12005, 10, -4 }, { -19955, 10, -4 }, { 24646, 10, -4 }, { 19648, 10, -4 }, { 4431, 10, -4 }, { 14649, 10, -4 }, { 23264, 10, -4 }, { -14989, 10, -4 }, { -3709, 10, -4 }, { -14098, 10, -4 }, { 8166, 10, -4 }, { -1704, 10, -3 }, { -5884, 10, -4 }, { 24695, 10, -4 }, { -106, 10, -2 }, { 1551, 10, -3 }, { -19687, 10, -4 }, { -14423, 10, -4 }, { -1643, 10, -4 }, { -1871, 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 "0060AF5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 608099, 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 { 30552, 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 { "10871710 139 18259990374485754517", "10928967 22 13397813562070496828", "11488393 25 16606044833168873994", "11640471 11 17968939678115529464", "12173636 292 18267288851272300613", "12553582 1 18267295611714692683", "12714826 92 18130787897019477643", "12788726 201 18336259124002181867", "14142880 1 17822013082000054693", "14251757 5 18411702122863323486", "14420673 8 9150083544800204968", "14790565 3 18270123384060466089", "15463212 79 18333729091943275234", "15475509 35 11883105594395839973", "16752209 62 18339063926693524707", "16945 1 18341880871331000139", "16994733 274 15358235157927200975", "17818456 19 17977648832942534394", "18785283 64 17187577044606688977", "20645476 183 18263359205372934083", "20693207 138 17775279504255159904", "20871999 31 18343298176020601581", "21421566 26 18200031883703776575", "21524375 3 18044933463883598561", "21756936 100 17677349237811504648", "22393880 68 18341619200965605502", "22620623 9 17988066859986575463", "22907989 373 18343298167219781133", "23419403 2 16986277695441537323", "235170 7 17774181079655348708", "23557571 272 18129083675655670264", "23559900 14 18059002879624767482", "23598288 3 18261391109640044699", "23598291 2 17969209067307899330", "25265897 201 18051449251399446884", "255183 451 17622725740620564383", "2748010 2 17908954924226111147", "2838139 119 16590818328270297293", "298252 57 18118398454211227841", "312425 83 18338532841692946398", "394222 165 17684082487979725457", "4921388 177 18059868237502410484", "531348 171 18338246968733339646", "5364581 5 10666088068417040190", "559249 180 18265050220424885634", "57262259 84 18272369810668772135", "59755656 520 17773051755973606257", "633830 44 17313684672114269790", "7615 1 17968360278796041554", "81228 2 18342453798572773011", "90525 40 18263079912313326483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43104, 10, -2 }, { 861, 10, -2 }, { 343, 10, -2 }, { 14, 10, -1 }, { 1434, 10, -2 }, { 54, 10, -2 }, { 25, 10, -2 }, { 153, 10, -2 }, { -421, 10, -2 }, { -489, 10, -2 }, { -66, 10, -2 }, { 38, 10, -2 }, { 2, 10, -2 }, { -106, 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 { 925896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 13, 7, 8, 11, 12, 5, 9, 10, 4, 14, 6, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.33", "10 -0.14", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 0.1", "21 0.23", "3 0.41", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "5 0.27", "6 0.27", "7 0.29", "9 -0.14" } }, { 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 { 3, 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 { "6", "1 2 cation", "1 21 hydrophobe", "5 2 3 4 6 8 rings", "6 11 16 17 18 19 20 rings", "6 2 3 5 7 9 10 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }