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Showing structure for CHEM030226: 3-Ketoapotrichothecene
14408092 -OEChem-03242310423D 40 42 0 1 0 0 0 0 0999 V2000 0.1681 -0.9886 0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -3.1263 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 0.5956 1.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 0.7139 -0.5573 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5553 1.0425 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0586 -0.7866 -0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7591 0.1130 1.0356 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9348 1.4110 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -1.0094 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 0.7154 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 1.0497 -2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 2.5243 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 0.3618 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -1.8540 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 0.6003 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -0.4345 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 -0.2030 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 -0.7249 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 0.6411 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 1.6537 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.3052 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -1.3478 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 -1.6755 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3203 -0.2120 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 1.4869 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 0.7968 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.5060 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 2.1197 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 2.7182 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 2.8399 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 3.1848 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -1.7961 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.8244 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 0.1341 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 1.5958 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -1.0282 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -3.3211 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 0.1037 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -1.2794 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -1.3997 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 2 37 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14408092 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 13 18 3 2 7 19 17 12 20 8 15 9 16 14 11 6 10 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.56 13 0.45 14 0.28 15 0.14 16 -0.29 17 -0.28 18 0.14 2 -0.68 3 -0.57 36 0.15 37 0.4 6 0.28 7 0.42 8 0.06 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 5 1 4 5 6 7 rings 5 4 6 8 9 13 rings 6 5 7 10 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00DBD99C00000001 > <PUBCHEM_MMFF94_ENERGY> 60.5176 > <PUBCHEM_FEATURE_SELFOVERLAP> 36.197 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 16952507127343422384 10948715 1 15410899582252066872 11067466 332 18336844051228877637 11578080 2 16554766501626051473 12119455 92 18340473530780746450 12423570 1 13841650048481930486 12491281 212 14764357075491011787 12808571 1 15482662481514716884 13140716 1 18052809532177608440 13172582 1 18338236088689290633 13581323 91 16370722638717656329 14115302 16 14923952279653773299 14142880 1 16693825340478864280 14178342 30 18116998788641158553 14223421 5 18198343957308992649 14787075 74 18115865389784610312 14863182 85 18340503234674975543 14943859 89 13470406699199724416 15207287 21 18187363268079789123 15219456 202 18336541621112004363 15309172 13 18343575261635674760 15375462 478 18114174259296549608 15775835 57 17632852040447042680 15852999 172 18188480294293833155 15881359 60 18043227202035759078 16945 1 18412256216736143852 17980427 23 17968093135666840076 19010151 120 17773853433020712557 20201158 50 18187364316135958283 20344682 10 18343861125784398072 204376 136 18200868595289363056 20511035 2 17825960500273228632 21501502 16 18122346766075060656 22079108 93 17488733631135146322 22802520 49 18051415059095957621 23236772 104 16773506750500629505 23402539 116 17822279219853941327 23419403 2 16245673892721414505 23557571 272 18261398810663754761 23559900 14 17677602065493663474 2748010 2 18195262210995090066 296302 2 18201716254224510225 3250762 1 17908422450764380176 3286 77 18190178069708243321 4340502 62 17774729753069022539 474 4 16772371028114689528 568465 68 18269846461442029715 74978 22 10809640219853734897 77492 1 16917058967063948493 81228 2 17971773076926476209 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.49 2.11 1.42 2.75 0.66 -0.4 0.45 1.86 -0.57 -0.49 -0.19 -0.08 0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 755.888 > <PUBCHEM_SHAPE_VOLUME> 197.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030226: 3-Ketoapotrichothecene
