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Showing structure for CHEM031991: Epoxyfumitremorgin C
131752409 -OEChem-03232320583D 52 57 0 1 0 0 0 0 0999 V2000 -0.7366 2.2315 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 2.3416 -1.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -1.4450 1.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 0.3185 0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -0.0960 0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 1.3542 -0.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 -1.1937 0.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 1.2223 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1139 1.7950 -0.3022 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2293 0.7724 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 -1.1435 0.3513 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4592 1.7315 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 0.7961 1.0814 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9091 -0.5264 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -0.3967 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 0.4820 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 1.4756 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7641 0.4374 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 0.9317 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -1.9964 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -0.3292 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 2.0026 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 -3.3007 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 -0.5673 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 1.7756 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 0.5103 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -4.0956 -2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -4.0907 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.9973 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 2.4861 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -1.7062 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 1.5377 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6178 1.3049 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3361 -0.4422 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 1.3035 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 2.4910 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6046 -0.5565 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8372 0.6472 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -2.1736 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -1.4823 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 2.9941 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 -1.5707 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 2.6019 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 -4.9134 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 -4.5178 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -3.4734 -2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -4.1033 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 -5.1294 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -3.7301 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2856 -0.9689 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8953 -1.7183 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8765 -1.3060 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 31 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752409 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 2 8 6 3 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.3 10 -0.09 11 0.62 12 0.63 13 0.36 14 -0.33 15 0.57 17 0.3 2 -0.57 20 -0.29 21 -0.15 22 -0.15 23 -0.28 24 -0.15 25 -0.15 26 0.08 27 0.14 28 0.14 29 0.28 3 -0.57 30 0.1 39 0.27 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.51 6 -0.66 7 0.03 8 0.3 9 0.13 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 3 23 27 28 hydrophobe 5 6 13 16 17 18 rings 5 7 10 14 19 21 rings 6 19 21 22 24 25 26 rings 6 5 6 8 12 13 15 rings 7 1 5 8 9 10 11 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 40 > <PUBCHEM_CONFORMER_ID> 07DA61D900000001 > <PUBCHEM_MMFF94_ENERGY> 72.4705 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.203 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187639242047847784 1100329 8 18340207504738557168 11014199 57 17616538801085099762 11115154 58 17266358629354503743 11421498 54 17417534593218710683 11488393 25 17981611463969681135 11524674 6 18201719543932264247 11578080 2 17558540567994919312 12236239 1 15936414433592563496 12597179 24 17846504720641278846 12969540 114 18339631287757512301 13140716 1 18268994361663990856 13583140 156 17240469300146683788 13911987 19 18340757153352323405 14068700 675 17702097179095738775 14790565 3 18341056233184013977 14856354 85 16950296108719038186 14866123 147 18339640152285797931 15042514 8 18337394962341826707 15849732 13 18040155106613415932 17138139 8 17557387099326110527 17492 54 18191841540865205767 17980427 23 17531256028370352709 18603816 31 17060334086077093270 18681886 176 18409441483928042768 19141452 34 18342177795516038390 21033648 29 18340470197776264544 21033650 10 16485879955036461896 21236236 1 18270679882719131839 21267235 1 18261401014304068840 22224240 67 18343868810282373969 23227448 37 18338237179917004180 23559900 14 17829320290170159971 23569917 315 18343308063168387927 23569943 247 16628296303263619006 249057 3 18410857660079806316 283562 15 18200314286642044633 335352 9 18409730664829800308 34934 24 18259701202916911667 350125 39 18260554437553370348 3545911 37 18334013870214300408 4017518 198 18060142012173395046 5080951 261 17986644113483862646 5104073 3 18268705181958913968 550186 7 16661752277042396103 559249 180 18412542128736422218 59755656 215 18113902615932593674 59755656 520 18131348600720736631 6669772 16 18272090435921143942 70251023 43 17621029197956648107 > <PUBCHEM_SHAPE_MULTIPOLES> 558.39 12.9 3.65 1.24 15.84 4.81 0.22 -4.22 -1.78 -2.46 1.6 -1.49 0.4 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1243.434 > <PUBCHEM_SHAPE_VOLUME> 298.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031991: Epoxyfumitremorgin C
