PC-Compounds ::= { { id { id cid 60182299 }, 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 }, element { s, o, o, n, n, 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, 1, 1, 2, 2, 4, 4, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 3, 6, 8, 8, 12, 5, 8, 12, 7, 21, 22, 9, 10, 13, 23, 14, 24, 12, 15, 16, 17, 25, 17, 26, 18, 27, 19, 28, 29, 20, 30, 20, 31, 32 }, order { double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 6, bottom 8, below -1, parity any, 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 }, conformers { { x { { 14904, 10, -4 }, { -10405, 10, -4 }, { 20659, 10, -4 }, { -9769, 10, -4 }, { -22899, 10, -4 }, { 18292, 10, -4 }, { 32911, 10, -4 }, { -2836, 10, -4 }, { 38758, 10, -4 }, { 40648, 10, -4 }, { -33586, 10, -4 }, { -22796, 10, -4 }, { 52342, 10, -4 }, { 54231, 10, -4 }, { -46637, 10, -4 }, { -30969, 10, -4 }, { 60078, 10, -4 }, { -57071, 10, -4 }, { -41402, 10, -4 }, { -54453, 10, -4 }, { 12665, 10, -4 }, { 14622, 10, -4 }, { 32837, 10, -4 }, { 36228, 10, -4 }, { 56894, 10, -4 }, { 60257, 10, -4 }, { -48905, 10, -4 }, { -20933, 10, -4 }, { 70655, 10, -4 }, { -67234, 10, -4 }, { -39369, 10, -4 }, { -62577, 10, -4 } }, y { { 14525, 10, -4 }, { 3287, 10, -4 }, { 24831, 10, -4 }, { 25583, 10, -4 }, { 21551, 10, -4 }, { -1715, 10, -4 }, { -5088, 10, -4 }, { 14599, 10, -4 }, { -8959, 10, -4 }, { -4351, 10, -4 }, { -1073, 10, -4 }, { 847, 10, -3 }, { -12094, 10, -4 }, { -7485, 10, -4 }, { 3321, 10, -4 }, { -14693, 10, -4 }, { -11358, 10, -4 }, { -5907, 10, -4 }, { -23919, 10, -4 }, { -19527, 10, -4 }, { -9336, 10, -4 }, { -1758, 10, -4 }, { -9595, 10, -4 }, { -1331, 10, -4 }, { -15113, 10, -4 }, { -6907, 10, -4 }, { 13889, 10, -4 }, { -18491, 10, -4 }, { -13798, 10, -4 }, { -2489, 10, -4 }, { -34527, 10, -4 }, { -26712, 10, -4 } }, z { { -5689, 10, -4 }, { -2963, 10, -4 }, { 3625, 10, -4 }, { -1248, 10, -4 }, { 319, 10, -4 }, { 1611, 10, -4 }, { 1096, 10, -4 }, { -3136, 10, -4 }, { -10962, 10, -4 }, { 12679, 10, -4 }, { 9, 10, -4 }, { -758, 10, -4 }, { -11438, 10, -4 }, { 12204, 10, -4 }, { 2231, 10, -4 }, { -147, 10, -3 }, { 146, 10, -4 }, { 2975, 10, -4 }, { -727, 10, -4 }, { 1495, 10, -4 }, { -3901, 10, -4 }, { 11938, 10, -4 }, { -20053, 10, -4 }, { 22136, 10, -4 }, { -20825, 10, -4 }, { 21221, 10, -4 }, { 3413, 10, -4 }, { -321, 10, -3 }, { -223, 10, -4 }, { 4705, 10, -4 }, { -1878, 10, -4 }, { 2074, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "03964F1B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 415375, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20298, 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 { "11046707 91 18334856099751375949", "11056379 131 18265056829735651220", "12236239 1 17676209035552835318", "12596602 18 14620789418420582999", "12760667 363 18413105070215401575", "13288520 33 18409731742391792237", "13402501 40 18272374156891319934", "13685833 64 18335424599361739003", "13740256 8 18410294722204340716", "13862211 1 18408601483304582395", "14123256 34 18410020948093812595", "1420 369 18410011061131467883", "14251740 57 18268989963163889939", "14251751 18 18411135848483427824", "14251752 14 17240756247180612343", "14251764 30 18270403785473992446", "14341114 176 17275103929633454098", "15183329 4 11098124536358207840", "15196674 1 18337954601328773039", "15352361 1 18410575093348166983", "15537594 2 18114185194325776051", "17138139 8 17531803679233794226", "17492 89 17978511159423592507", "17857418 61 18334857225059018783", "1813 80 17531519988143473157", "18222031 100 18186522094687664020", "193927 3 18409174332793292883", "200 152 16515685507477594692", "20028762 73 18271804665571130551", "20374829 77 18335138696041403499", "20403669 9 18410857672068344623", "21033648 29 17059757919854628258", "21054139 6 17967814917145550066", "21267235 1 18335990839465895755", "2297311 6 18342747277866738740", "23016692 55 18409456881596165438", "23198884 109 14779546769079353007", "23522609 53 18046097962329968052", "23557571 272 18129669590815105644", "23559900 14 18338229470598894345", "25147074 1 18261974988684730316", "2767999 5 10592043535690601483", "2838139 119 8502374399580793770", "3004659 81 18186522128493430094", "312425 54 17917720041258521459", "314173 85 18343301461702348373", "335352 9 18409448077709891133", "3411729 13 18194677288770146296", "3421961 26 18341331209679760624", "351380 3 18186519903695427226", "4325135 7 18334297596059706164", "465052 167 18341338871864233830", "5104073 3 18270972366123946337", "559249 180 18407757024394188867", "59682541 35 18341322406030454544", "59682541 52 13262663812901891914", "7970288 3 18335417971774228690", "9709674 26 18117561958049115299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39374, 10, -2 }, { 1508, 10, -2 }, { 243, 10, -2 }, { 94, 10, -2 }, { 272, 10, -2 }, { 92, 10, -2 }, { 4, 10, -2 }, { -1044, 10, -2 }, { 135, 10, -2 }, { -169, 10, -2 }, { -13, 10, -2 }, { 137, 10, -2 }, { -19, 10, -2 }, { 19, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 840074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2187, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 25, 48, 50, 31, 58, 22, 78, 8, 51, 76, 56, 59, 64, 52, 19, 63, 23, 57, 2, 42, 7, 17, 75, 5, 39, 55, 4, 54, 79, 44, 34, 38, 16, 11, 40, 35, 21, 28, 70, 65, 29, 12, 3, 13, 18, 71, 36, 20, 68, 41, 67, 15, 77, 72, 33, 61, 46, 32, 47, 69, 37, 66, 73, 10, 62, 6, 14, 24, 53, 43, 74, 30, 45, 9, 60, 27, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 0.3", "10 -0.15", "11 0.05", "12 0.43", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.5", "30 0.15", "31 0.15", "32 0.15", "4 -0.34", "5 -0.34", "6 0.34", "7 -0.14", "8 0.49", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 3 acceptor", "5 2 4 5 8 12 rings", "6 11 15 16 18 19 20 rings", "6 7 9 10 13 14 17 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }