PC-Compounds ::= { { id { id cid 12286409 }, 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 }, element { o, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 4, 5, 10, 4, 6, 7, 9, 6, 8, 25, 11, 26, 27, 14, 15, 12, 28, 13, 29, 16, 13, 30, 31, 17, 32, 18, 33, 20, 21, 19, 34, 19, 35, 36, 22, 37, 23, 38, 24, 39, 24, 40, 41 }, order { double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 40, 41 }, conformers { { x { { -19705, 10, -4 }, { 177, 10, -2 }, { -1904, 10, -4 }, { 421, 10, -3 }, { 19973, 10, -4 }, { 8046, 10, -4 }, { -16175, 10, -4 }, { 32943, 10, -4 }, { -275, 10, -4 }, { 26826, 10, -4 }, { -24699, 10, -4 }, { 8514, 10, -4 }, { 2255, 10, -3 }, { 36781, 10, -4 }, { 41492, 10, -4 }, { -39445, 10, -4 }, { 49267, 10, -4 }, { 53979, 10, -4 }, { 57866, 10, -4 }, { -44947, 10, -4 }, { -46946, 10, -4 }, { -58721, 10, -4 }, { -60721, 10, -4 }, { -66607, 10, -4 }, { 6646, 10, -4 }, { -17103, 10, -4 }, { -20108, 10, -4 }, { -10715, 10, -4 }, { 3718, 10, -3 }, { 531, 10, -3 }, { 29261, 10, -4 }, { 30191, 10, -4 }, { 38605, 10, -4 }, { 52295, 10, -4 }, { 60676, 10, -4 }, { 67588, 10, -4 }, { -39193, 10, -4 }, { -42568, 10, -4 }, { -63311, 10, -4 }, { -66866, 10, -4 }, { -77333, 10, -4 } }, y { { -477, 10, -3 }, { 11225, 10, -4 }, { 198, 10, -3 }, { 13816, 10, -4 }, { -2179, 10, -4 }, { -8097, 10, -4 }, { 32, 10, -4 }, { -8471, 10, -4 }, { 27234, 10, -4 }, { 21083, 10, -4 }, { -3395, 10, -4 }, { 3677, 10, -3 }, { 33712, 10, -4 }, { -13739, 10, -4 }, { -9222, 10, -4 }, { -5134, 10, -4 }, { -1981, 10, -3 }, { -15291, 10, -4 }, { -20584, 10, -4 }, { -3588, 10, -4 }, { -8207, 10, -4 }, { -5209, 10, -4 }, { -9827, 10, -4 }, { -8328, 10, -4 }, { -18575, 10, -4 }, { -8166, 10, -4 }, { 917, 10, -3 }, { 29699, 10, -4 }, { 18307, 10, -4 }, { 47041, 10, -4 }, { 41698, 10, -4 }, { -13208, 10, -4 }, { -5139, 10, -4 }, { -2393, 10, -3 }, { -15894, 10, -4 }, { -25309, 10, -4 }, { -1201, 10, -4 }, { -9418, 10, -4 }, { -4052, 10, -4 }, { -12257, 10, -4 }, { -9592, 10, -4 } }, z { { -13989, 10, -4 }, { 38, 10, -3 }, { 6143, 10, -4 }, { 2601, 10, -4 }, { 2532, 10, -4 }, { 6095, 10, -4 }, { 9402, 10, -4 }, { 1137, 10, -4 }, { 887, 10, -4 }, { -3384, 10, -4 }, { -2841, 10, -4 }, { -275, 10, -3 }, { -4984, 10, -4 }, { -11164, 10, -4 }, { 12098, 10, -4 }, { -1254, 10, -4 }, { -12515, 10, -4 }, { 10746, 10, -4 }, { -156, 10, -3 }, { 11261, 10, -4 }, { -12369, 10, -4 }, { 12743, 10, -4 }, { -10886, 10, -4 }, { 1671, 10, -4 }, { 8412, 10, -4 }, { 16627, 10, -4 }, { 14002, 10, -4 }, { 2493, 10, -4 }, { -4932, 10, -4 }, { -4119, 10, -4 }, { -7896, 10, -4 }, { -19796, 10, -4 }, { 21753, 10, -4 }, { -22096, 10, -4 }, { 19274, 10, -4 }, { -2612, 10, -4 }, { 20129, 10, -4 }, { -22228, 10, -4 }, { 2252, 10, -3 }, { -19506, 10, -4 }, { 2826, 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 "00BB79C900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 658241, 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 { 30548, 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 { "10 15 13110953245393025875", "10411042 1 18336828594163974544", "10670039 82 15357686453894918983", "10673678 19 17098074994235666436", "11265709 11 18410856530007762648", "11578080 2 17169851091715849878", "12107183 9 18270691853346763641", "12166972 35 18202001040557644649", "12236239 1 17989488532990395371", "12422481 6 17632021831964116829", "12516196 113 18410009927513406906", "12553582 1 18337665330770675026", "12596602 18 16128653046440406307", "12616971 3 18201445805019529715", "12730499 353 18044665436396847921", "13009979 54 18131362886093316817", "13533116 47 18131350838667489592", "13540713 4 17679315310245858315", "13590594 115 18409733928689233241", "13673619 4 17967255295590783807", "13685833 64 18408887334657750107", "13782708 43 17822014263506620395", "13862211 1 18409445847873232850", "14170010 4 18337105765393726008", "14347329 18 15792277216882271423", "14528608 73 11963391855887499083", "14556957 393 17825134565836709692", "14739800 52 16987710388820236393", "14863182 85 16702031880524812302", "15021287 119 18341898485303078193", "15081414 286 18115589391213650717", "1577012 14 18059863913356683721", "17844677 252 18334857230171761149", "17980427 23 13685714157051675321", "1813 80 18342745078832920766", "18222031 100 18412826867698010202", "20028762 73 18201719552601891799", "20554085 129 17914048970425656376", "20612939 158 18336828684189489085", "20645477 70 18336828692584128019", "20832881 197 18187082836764040889", "21033648 29 17386552683552398693", "21267235 1 18411423890497101035", "2132832 1 18272658934755858545", "21365058 113 18114190730401490325", "21641784 216 17750247910804992740", "221357 26 18260261950042830829", "22182313 1 18191562255831692276", "2303208 19 17531253902588153723", "23536364 44 18115579336430849573", "23559900 14 18335700606707789203", "23569943 247 17983865484049980011", "24771293 8 18271800263988540912", "25147074 1 18268730375499327584", "3004659 81 17845946211504296709", "314173 85 18341331106663433322", "340366 18 18341046414830532583", "46194498 28 17676767668874474244", "5104073 3 18058734740410734867", "5281201 14 18259979410009345309", "56616090 89 18271520906135184664", "5969126 39 18338797802404332812", "6823239 73 16515683385827262253", "7471813 234 18342738524481303137", "7495541 125 17967535691919169627", "7970288 3 18338515244632620706", "8863177 126 17896052099297479139", "9658208 31 16733266862976588475", "9663363 56 18409159987861214530", "9841814 1 18187917404886861392", "9971528 1 18342733048344928457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48306, 10, -2 }, { 1483, 10, -2 }, { 306, 10, -2 }, { 124, 10, -2 }, { 1422, 10, -2 }, { 409, 10, -2 }, { 6, 10, -2 }, { -1261, 10, -2 }, { 29, 10, -2 }, { -434, 10, -2 }, { 64, 10, -2 }, { 35, 10, -2 }, { -48, 10, -2 }, { -31, 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 { 1078033, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2565, 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 { 2, 25, 33, 26, 35, 24, 29, 36, 23, 32, 22, 44, 37, 21, 27, 11, 20, 43, 28, 12, 42, 45, 18, 39, 17, 41, 38, 19, 40, 16, 5, 31, 34, 4, 7, 3, 15, 30, 9, 13, 10, 8, 1, 6, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.18", "11 0.42", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.18", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.2", "40 0.15", "41 0.15", "5 -0.2", "6 -0.15", "7 0.24", "8 0.05", "9 -0.11" } }, { 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 { "6", "1 1 acceptor", "1 2 cation", "5 2 3 4 5 6 rings", "6 16 20 21 22 23 24 rings", "6 2 4 9 10 12 13 rings", "6 8 14 15 17 18 19 rings" } } }, count { heavy-atom 24, 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 2 } } }