PC-Compounds ::= { { id { id cid 43421993 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 10, 14, 15, 19, 15, 17, 21, 16, 11, 12, 28, 14, 16, 29, 9, 10, 13, 11, 22, 23, 12, 24, 25, 26, 27, 14, 15, 17, 18, 20, 30, 31, 32, 33, 21, 34, 35 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 9322, 10, -4 }, { -1601, 10, -4 }, { 17692, 10, -4 }, { -36963, 10, -4 }, { -1828, 10, -3 }, { 4961, 10, -3 }, { -10571, 10, -4 }, { 26015, 10, -4 }, { 39252, 10, -4 }, { 25306, 10, -4 }, { 50582, 10, -4 }, { 37247, 10, -4 }, { 13053, 10, -4 }, { 3061, 10, -4 }, { 10299, 10, -4 }, { -20414, 10, -4 }, { -34571, 10, -4 }, { -46398, 10, -4 }, { -5457, 10, -4 }, { -5672, 10, -3 }, { -50464, 10, -4 }, { 41147, 10, -4 }, { 39163, 10, -4 }, { 60213, 10, -4 }, { 50459, 10, -4 }, { 38283, 10, -4 }, { 36, 10, -1 }, { 57655, 10, -4 }, { -14015, 10, -4 }, { -475, 10, -2 }, { -1509, 10, -3 }, { -6574, 10, -4 }, { 1942, 10, -4 }, { -67384, 10, -4 }, { -54006, 10, -4 } }, y { { -18964, 10, -4 }, { 23851, 10, -4 }, { 2905, 10, -3 }, { 5878, 10, -4 }, { -24037, 10, -4 }, { -15116, 10, -4 }, { -1817, 10, -4 }, { 579, 10, -4 }, { 7545, 10, -4 }, { -13195, 10, -4 }, { -1937, 10, -4 }, { -22173, 10, -4 }, { 6474, 10, -4 }, { -3026, 10, -4 }, { 20604, 10, -4 }, { -11998, 10, -4 }, { -7473, 10, -4 }, { -1448, 10, -3 }, { 37638, 10, -4 }, { -4814, 10, -4 }, { 7412, 10, -4 }, { 11034, 10, -4 }, { 1631, 10, -3 }, { 2621, 10, -4 }, { -3229, 10, -4 }, { -25888, 10, -4 }, { -30845, 10, -4 }, { -2081, 10, -3 }, { 7735, 10, -4 }, { -2521, 10, -3 }, { 38496, 10, -4 }, { 41193, 10, -4 }, { 43632, 10, -4 }, { -6539, 10, -4 }, { 17597, 10, -4 } }, z { { 457, 10, -4 }, { 4593, 10, -4 }, { -6837, 10, -4 }, { -1038, 10, -4 }, { 974, 10, -4 }, { -273, 10, -3 }, { -648, 10, -4 }, { -256, 10, -4 }, { -573, 10, -4 }, { 355, 10, -4 }, { 3807, 10, -4 }, { 1206, 10, -4 }, { -731, 10, -4 }, { -404, 10, -4 }, { -144, 10, -3 }, { 25, 10, -4 }, { -199, 10, -4 }, { 286, 10, -4 }, { 4541, 10, -4 }, { -297, 10, -4 }, { -1093, 10, -4 }, { -108, 10, -2 }, { 6001, 10, -4 }, { 1255, 10, -4 }, { 14708, 10, -4 }, { 11474, 10, -4 }, { -537, 10, -3 }, { -121, 10, -4 }, { -1288, 10, -4 }, { 968, 10, -4 }, { 9636, 10, -4 }, { -5743, 10, -4 }, { 9925, 10, -4 }, { -154, 10, -4 }, { -1728, 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 "0296912900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 39835, 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 { 45729, 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 { "10688039 33 18114183004013943109", "10906281 52 18268169628599605138", "10967382 1 18410856602621111042", "11646440 116 18341619221939048539", "116883 192 18269562645713488726", "12166972 35 18059573633317026683", "12236239 1 17846498140767016279", "12293681 4 18260556623190233427", "12403259 226 18336542828678303109", "12507557 5 18412265051948205947", "12516196 113 18413105069545670299", "12553582 1 18338783559702338254", "12788726 201 18336545997973907914", "13004483 165 18338223861334474794", "13134695 92 18272363213340743941", "13140716 1 18193828478609099226", "13862211 1 18410569574299698618", "14170010 4 18410853291628619795", "14341114 176 18410017650012382563", "14464042 87 18202290178004138945", "14866123 147 17546447773893121291", "15042514 8 17977943484889464522", "15081414 286 18341059552981964016", "15099037 51 18409448094198884375", "15196674 1 18410573976899217623", "15238133 3 18334867094988772079", "15352361 1 18411136926831585393", "15442244 35 18411702088777527713", "15885798 251 18410009914396266400", "1601671 61 18410574002684839214", "16087824 20 18193840341193752341", "17980427 23 17275116024230075353", "18335252 114 18339348688269562101", "18785283 64 18043532934924954308", "21029758 11 18410854356442951107", "21267235 1 18411145714108150990", "21279426 13 18265330595182404983", "21285901 2 17987529125474958518", "21421861 104 17970624082806345290", "21478907 32 18265614269446251266", "21641784 216 18042422265288700740", "21709351 56 18410847794276547575", "221357 26 18408315589017150821", "221490 88 18191312778255646971", "22289505 5 18336257977292945061", "23402539 116 18201431463670216687", "23557571 272 18271531875761057862", "23558518 356 17975707095049068322", "23559900 14 18339915030825075827", "3004659 81 18187085040435990070", "335352 9 18410292502180898807", "34934 24 18340482365629058126", "4214541 1 18409448098768164679", "5104073 3 18410293631557221331", "59755656 215 18338240371537284190", "6443956 14 18408887360506402252", "68521 5 18339082575430714428", "7164475 11 18337394812587521244", "7832392 63 18269268131021278190", "9709674 26 18192152809687650475", "9777508 108 17908698436921281672", "9971528 1 18341887519634386552", "9981440 41 17258488375918217593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40258, 10, -2 }, { 1089, 10, -2 }, { 323, 10, -2 }, { 64, 10, -2 }, { 692, 10, -2 }, { 296, 10, -2 }, { 0, 10, 0 }, { -432, 10, -2 }, { 5, 10, -2 }, { -82, 10, -2 }, { -18, 10, -2 }, { -8, 10, -2 }, { 9, 10, -2 }, { -15, 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 { 857839, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 225, 10, 0 } } } } }, 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, 11, 4, 6, 13, 14, 5, 3, 8, 10, 15, 9, 12, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "10 -0.14", "11 0.27", "12 0.45", "13 -0.09", "14 0.1", "15 0.81", "16 0.71", "17 0.05", "18 -0.15", "19 0.28", "2 -0.43", "20 -0.15", "21 -0.01", "28 0.36", "29 0.37", "3 -0.57", "30 0.15", "34 0.15", "35 0.15", "4 -0.28", "5 -0.57", "6 -0.9", "7 -0.49", "8 -0.18", "9 0.18" } }, { 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 { 58, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "5 1 8 10 13 14 rings", "5 4 17 18 20 21 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 21, 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 } } }