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Showing structure for CHEM033859: Tokinolide A
13965090 -OEChem-03252302593D 56 60 0 1 0 0 0 0 0999 V2000 -4.0795 -0.6760 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -2.9432 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 1.2818 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 2.5400 0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 -0.0742 -0.1985 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8556 -1.6237 -0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1244 -1.6453 1.2315 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7902 -0.1315 1.0754 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2656 0.5059 -1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -2.5813 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 0.3486 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 0.1609 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 -1.8728 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 -2.4068 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -2.2305 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -0.3481 -2.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 -0.7602 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 -1.8169 -2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 1.6090 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 1.4607 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -0.0997 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 2.7348 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -0.6473 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 3.8196 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 0.1424 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 4.9493 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 -0.2373 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2954 0.5417 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 -1.7909 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 0.4450 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 1.5198 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 0.5868 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 -3.6229 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -2.5203 2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -3.4846 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 -2.6563 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -2.7145 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -0.1519 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -0.0472 -3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -2.4411 -2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 1.8484 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 3.1659 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 2.4047 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -1.7289 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 4.2295 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 3.3918 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 1.2216 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -0.0670 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 5.4139 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 5.7216 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 4.5828 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 -0.0396 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 -1.3107 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1033 1.6189 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7779 0.2550 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9961 0.3411 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 19 2 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13965090 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 42 8 12 30 20 34 19 32 6 39 4 23 31 5 7 36 16 26 15 18 35 27 24 40 13 41 11 28 10 22 25 14 21 3 37 38 29 33 1 9 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.23 11 -0.04 12 -0.1 13 0.67 14 -0.27 15 0.14 16 0.14 17 -0.14 18 -0.29 19 -0.29 2 -0.57 20 0.71 21 0.08 22 0.14 23 -0.29 25 0.14 3 -0.23 35 0.15 4 -0.57 40 0.15 41 0.15 44 0.15 5 0.12 6 0.17 8 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 26 hydrophobe 1 28 hydrophobe 1 4 acceptor 5 3 12 17 20 21 rings 6 5 6 9 14 16 18 rings 6 7 8 10 12 15 17 rings 7 1 5 6 7 8 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00D5172200000002 > <PUBCHEM_MMFF94_ENERGY> 49.5475 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.9 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 18264779774454211870 10863032 1 18339918199925702547 10948715 1 18194680358911574699 11578080 2 17415862210094286335 12011746 2 18412816997984483447 12788726 201 18408039598502784632 14251751 93 18343015567003817072 14713325 29 18342743987774057857 14790565 3 17832707872663391248 14955137 171 18045229486331434707 15163728 17 17910965642581989389 15183329 4 17313103056612911466 15209289 33 18334007328483334194 15876981 60 18260839218990164148 16945 1 18339063939916030355 19930381 70 17328293062151108609 21033648 29 16988548100858435090 21033650 10 18191331320161759188 23198884 109 18186807998065839510 23419403 2 15809141899448778771 23559900 14 18269267044483996136 23566358 27 17836642303029133662 350125 39 18408603639293619865 4015057 19 14907597027164080938 5283173 99 18411984642329463792 70251023 43 17842250817422100415 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 9.5 4.14 1.61 20.92 4.42 -0.76 2.29 -2.59 -5.6 -0.17 0.36 -0.67 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 1207.004 > <PUBCHEM_SHAPE_VOLUME> 300.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM033859: Tokinolide A
