PC-Compounds ::= { { id { id cid 70192474 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 11, 21, 12, 22, 8, 13, 25, 7, 13, 13, 15, 7, 9, 15, 10, 14, 16, 11, 23, 12, 24, 12, 17, 18, 26, 19, 27, 20, 28, 29, 30, 31, 20, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -51789, 10, -4 }, { -37747, 10, -4 }, { 23699, 10, -4 }, { 3446, 10, -4 }, { 3776, 10, -4 }, { -1721, 10, -3 }, { -9984, 10, -4 }, { 33071, 10, -4 }, { -31251, 10, -4 }, { -17186, 10, -4 }, { -38194, 10, -4 }, { -31149, 10, -4 }, { 9595, 10, -4 }, { 45837, 10, -4 }, { -967, 10, -3 }, { 29468, 10, -4 }, { 54999, 10, -4 }, { 49959, 10, -4 }, { 38631, 10, -4 }, { 51396, 10, -4 }, { -58204, 10, -4 }, { -41493, 10, -4 }, { -36134, 10, -4 }, { -11834, 10, -4 }, { 27662, 10, -4 }, { -14366, 10, -4 }, { 19848, 10, -4 }, { 64992, 10, -4 }, { 59876, 10, -4 }, { 50403, 10, -4 }, { 42964, 10, -4 }, { 3587, 10, -3 }, { 58539, 10, -4 }, { -68987, 10, -4 }, { -55516, 10, -4 }, { -56378, 10, -4 }, { -46708, 10, -4 }, { -48251, 10, -4 }, { -32623, 10, -4 } }, y { { 866, 10, -4 }, { -22901, 10, -4 }, { 11799, 10, -4 }, { 297, 10, -4 }, { 24078, 10, -4 }, { 1244, 10, -3 }, { 503, 10, -4 }, { 1376, 10, -4 }, { 12536, 10, -4 }, { -11203, 10, -4 }, { 692, 10, -4 }, { -11189, 10, -4 }, { 12093, 10, -4 }, { 382, 10, -3 }, { 23927, 10, -4 }, { -11521, 10, -4 }, { -6632, 10, -4 }, { 1754, 10, -3 }, { -21975, 10, -4 }, { -1953, 10, -3 }, { 13492, 10, -4 }, { -30507, 10, -4 }, { 2214, 10, -3 }, { -20602, 10, -4 }, { 21117, 10, -4 }, { 33627, 10, -4 }, { -13829, 10, -4 }, { -4903, 10, -4 }, { 17537, 10, -4 }, { 24247, 10, -4 }, { 21576, 10, -4 }, { -31999, 10, -4 }, { -27665, 10, -4 }, { 1176, 10, -3 }, { 20517, 10, -4 }, { 176, 10, -2 }, { -39495, 10, -4 }, { -24753, 10, -4 }, { -33536, 10, -4 } }, z { { -239, 10, -3 }, { -5583, 10, -4 }, { 3032, 10, -4 }, { 176, 10, -4 }, { 4056, 10, -4 }, { 1153, 10, -4 }, { -438, 10, -4 }, { 1793, 10, -4 }, { 493, 10, -4 }, { -2686, 10, -4 }, { -1763, 10, -4 }, { -3355, 10, -4 }, { 2389, 10, -4 }, { -3268, 10, -4 }, { 3383, 10, -4 }, { 5696, 10, -4 }, { -4427, 10, -4 }, { -7512, 10, -4 }, { 4538, 10, -4 }, { -524, 10, -4 }, { -646, 10, -4 }, { 5885, 10, -4 }, { 1817, 10, -4 }, { -3963, 10, -4 }, { 368, 10, -3 }, { 4732, 10, -4 }, { 10143, 10, -4 }, { -8335, 10, -4 }, { -1217, 10, -3 }, { 1131, 10, -4 }, { -1491, 10, -3 }, { 7681, 10, -4 }, { -1398, 10, -4 }, { -1445, 10, -4 }, { -8608, 10, -4 }, { 9342, 10, -4 }, { 2482, 10, -4 }, { 12291, 10, -4 }, { 11541, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042F0D5A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95148, 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 { 40632, 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 { "10616163 171 18341613668599562446", "10622 236 16767305698769710839", "10906281 52 18130239151203210781", "11045515 52 18113898247482076708", "11796584 16 18343869909187697534", "12107183 9 17689998934321084536", "12236239 1 18187367614328119165", "12555020 224 18339630188683572191", "12788726 201 17988650640130884760", "13167823 11 18410573981257663942", "13862211 1 18272082778172964669", "14251764 18 18272937124846925857", "14790565 3 18122346779303471081", "15042514 8 18410014360473284427", "15183329 4 18410570644178818813", "15196674 1 18410855486119784494", "15242433 33 18409448085366005812", "15352361 1 18412261744280159818", "15537594 2 18339091465849525930", "16993438 75 17751372887437162162", "17492 89 18195525024755858363", "17834072 33 18407761434961494724", "17857418 61 18412258407359505330", "1813 80 17530682108490097892", "19141452 34 18341892987512778767", "19489759 90 15697999609459339785", "20281475 54 18411980265114016000", "20403669 9 18272934877898509334", "20645477 70 18410857616972046774", "21267235 1 18411706447805342818", "221490 88 18265335182096661609", "2215653 11 18272080583233757909", "22950370 63 18411421734396910771", "23402539 116 18131343082257512517", "23522609 53 18127720229793468793", "23559900 14 18341322375005872960", "239999 70 18202006543201885356", "2871803 45 18334857191353323746", "3004659 81 18334575707802574150", "335352 9 18412823565379973117", "4073 2 18114748234705508594", "4214541 1 18339079289859925716", "465052 167 18202284701688545926", "4921388 177 16515976950920665971", "5104073 3 18343018912783296050", "559249 180 18193270797741786352", "59755656 215 18341051792039727927", "67856867 119 18335415782242403056", "7226269 152 17632018538352487881", "9709674 26 18334579096173256738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 1339, 10, -2 }, { 286, 10, -2 }, { 72, 10, -2 }, { 265, 10, -2 }, { 99, 10, -2 }, { 0, 10, 0 }, { 35, 10, -1 }, { 165, 10, -2 }, { -104, 10, -2 }, { -32, 10, -2 }, { 15, 10, -2 }, { 4, 10, -2 }, { -44, 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 { 929143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 231, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 17, 56, 61, 27, 2, 21, 13, 60, 31, 51, 46, 50, 9, 11, 58, 20, 52, 8, 57, 54, 35, 4, 1, 12, 42, 7, 44, 34, 26, 6, 45, 15, 29, 41, 40, 24, 28, 14, 55, 16, 49, 10, 19, 53, 22, 30, 48, 32, 5, 18, 25, 23, 39, 59, 37, 47, 33, 36, 38, 43 } } } } }, 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", "10 -0.15", "11 0.08", "12 0.08", "13 0.72", "14 -0.14", "15 0.16", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "3 -0.6", "32 0.15", "33 0.15", "4 -0.62", "5 -0.62", "7 0.31", "8 0.1", "9 -0.15" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "4 3 4 5 13 cation", "6 4 5 6 7 13 15 rings", "6 6 7 9 10 11 12 rings", "6 8 14 16 17 19 20 rings" } } }, count { heavy-atom 22, 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 4 } } }