PC-Compounds ::= { { id { id cid 119194 }, 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 }, element { br, f, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 19, 20, 8, 9, 14, 11, 12, 13, 14, 20, 36, 37, 11, 13, 10, 15, 12, 17, 26, 27, 16, 20, 28, 18, 29, 21, 22, 19, 30, 19, 31, 23, 24, 32, 25, 33, 25, 34, 35 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, 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, 36, 37 }, conformers { { x { { -7141, 10, -4 }, { -31852, 10, -4 }, { 40529, 10, -4 }, { 16072, 10, -4 }, { 1587, 10, -4 }, { 36558, 10, -4 }, { 55003, 10, -4 }, { 2109, 10, -3 }, { 3485, 10, -4 }, { -7506, 10, -4 }, { 13866, 10, -4 }, { -7851, 10, -4 }, { 33549, 10, -4 }, { 2605, 10, -3 }, { 2144, 10, -4 }, { -19977, 10, -4 }, { -19351, 10, -4 }, { -9781, 10, -4 }, { -20452, 10, -4 }, { 42758, 10, -4 }, { -2102, 10, -3 }, { -30329, 10, -4 }, { -32565, 10, -4 }, { -41875, 10, -4 }, { -42993, 10, -4 }, { 11778, 10, -4 }, { 19823, 10, -4 }, { 25081, 10, -4 }, { 10364, 10, -4 }, { -28012, 10, -4 }, { -10666, 10, -4 }, { -29551, 10, -4 }, { -33623, 10, -4 }, { -49983, 10, -4 }, { -51981, 10, -4 }, { 57473, 10, -4 }, { 61825, 10, -4 } }, y { { 16744, 10, -4 }, { -37008, 10, -4 }, { 20544, 10, -4 }, { -10213, 10, -4 }, { 11971, 10, -4 }, { -5631, 10, -4 }, { 13942, 10, -4 }, { 28, 10, -4 }, { -16493, 10, -4 }, { -9782, 10, -4 }, { 5505, 10, -4 }, { 5013, 10, -4 }, { 2773, 10, -4 }, { -13447, 10, -4 }, { -29911, 10, -4 }, { 12606, 10, -4 }, { -16947, 10, -4 }, { -36784, 10, -4 }, { -30365, 10, -4 }, { 12713, 10, -4 }, { 1824, 10, -3 }, { 13869, 10, -4 }, { 25232, 10, -4 }, { 2086, 10, -3 }, { 26541, 10, -4 }, { -2418, 10, -4 }, { 12865, 10, -4 }, { -21332, 10, -4 }, { -3545, 10, -3 }, { -12369, 10, -4 }, { -47214, 10, -4 }, { 9612, 10, -4 }, { 29728, 10, -4 }, { 21906, 10, -4 }, { 3199, 10, -3 }, { 8008, 10, -4 }, { 20884, 10, -4 } }, z { { -234, 10, -2 }, { 5005, 10, -4 }, { 13292, 10, -4 }, { -3438, 10, -4 }, { 11778, 10, -4 }, { -11211, 10, -4 }, { -2893, 10, -4 }, { 432, 10, -3 }, { -1837, 10, -4 }, { 3883, 10, -4 }, { 1602, 10, -3 }, { 64, 10, -2 }, { -863, 10, -4 }, { -12363, 10, -4 }, { -5765, 10, -4 }, { 212, 10, -3 }, { 6333, 10, -4 }, { -3478, 10, -4 }, { 2701, 10, -4 }, { 3773, 10, -4 }, { -10543, 10, -4 }, { 11318, 10, -4 }, { -14061, 10, -4 }, { 78, 10, -2 }, { -489, 10, -3 }, { 23328, 10, -4 }, { 21455, 10, -4 }, { -19704, 10, -4 }, { -10219, 10, -4 }, { 10983, 10, -4 }, { -6374, 10, -4 }, { 21288, 10, -4 }, { -23902, 10, -4 }, { 14951, 10, -4 }, { -7626, 10, -4 }, { -10749, 10, -4 }, { -28, 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 "0001D19A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 861392, 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 { 45724, 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 { "10165383 225 18193296108137250580", "105312 117 18409165493909158812", "10688039 33 18048882084890612275", "10871710 139 17610371567545295476", "1100329 8 18122908629466001722", "11370993 70 18338798905509515765", "11578080 2 18338531793694565260", "11582403 64 17242428561422366349", "12173636 292 18340208488159571173", "12422481 6 18046382766643740139", "12730499 353 18193845834472098745", "12788726 201 18118392067320954963", "12969540 114 18262790766478189325", "13034934 17 18261971647827349977", "13140716 1 18339925913824161898", "13540713 4 18202013148624618846", "13583140 156 17676207953036740368", "13681431 1 17326048958929711331", "14142880 1 18261105317957184511", "14787075 74 18202559562864149633", "15324884 4 17753636558729304097", "16945 1 17981610364156664963", "17357779 13 18127116705304471015", "17876694 64 17678736975756499302", "1813 80 17901390317848467138", "20600515 1 17392183419130182358", "21033648 29 18336823078957319016", "21285901 2 18128550451087093087", "22182313 1 17917159402682917382", "22907989 373 18193829560165716229", "23114952 82 17396140136703696653", "23227448 37 18408608092826793068", "23419403 2 17199711503653644167", "23536364 44 16972255267012345790", "23557571 272 18340495581258953476", "23559900 14 18130231450627795734", "238 59 17759217628011886597", "2748010 2 18272941530824177002", "350125 39 18196660811144569304", "3729539 64 17834131744669537062", "4340502 62 18341616958554911233", "4409770 3 18268418204206456542", "469060 322 17385722543176960967", "474 4 18200025119146486073", "621550 34 17972886852467670325", "633830 44 17915462684073821697", "6442390 28 18337956693004440911", "7808743 9 18334299794714164204", "81228 2 18189620616817290315", "9925002 15 18043827587251433661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48736, 10, -2 }, { 784, 10, -2 }, { 42, 10, -1 }, { 152, 10, -2 }, { 432, 10, -2 }, { 469, 10, -2 }, { 46, 10, -2 }, { -751, 10, -2 }, { -26, 10, -2 }, { -293, 10, -2 }, { 41, 10, -2 }, { -17, 10, -2 }, { -88, 10, -2 }, { 142, 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 { 1077848, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2657, 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, 4, 5, 7, 3, 2, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.11", "10 0.09", "11 0.43", "12 0.28", "13 0.14", "14 0.04", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 0.72", "21 0.11", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.37", "4 0.33", "5 -0.7", "6 -0.57", "7 -0.8", "8 -0.33", "9 -0.02" } }, { 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 { 22, 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 1 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 7 donor", "3 4 6 14 cation", "5 4 6 8 13 14 rings", "6 16 21 22 23 24 25 rings", "6 9 10 15 17 18 19 rings", "7 4 5 8 9 10 11 12 rings" } } }, count { heavy-atom 25, 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 } } }