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Showing structure for CHEM003022: Tentoxin
5281143 -OEChem-10201908303D 60 61 0 1 0 0 0 0 0999 V2000 -0.5367 0.1812 -1.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -0.8320 2.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 3.0993 -1.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 3.1387 -1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 -0.9269 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -0.2282 -0.4233 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 1.4200 0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 2.0014 0.6373 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -1.6375 -0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2100 -2.7112 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -3.9109 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 -0.5062 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 0.5865 1.3708 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3565 -3.4597 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -4.5778 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -0.4382 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -0.1440 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 1.0967 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 2.4814 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 -1.3232 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 2.8725 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 1.1396 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 2.1976 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7927 1.5048 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 0.6419 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 0.0719 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 0.4093 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4003 -0.7477 1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8939 -0.4104 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -0.9888 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -2.0292 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -2.2915 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 -3.0754 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 -4.6447 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 -0.5853 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 1.2502 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 -4.3400 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -2.7950 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -2.9904 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -4.8188 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -5.5154 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -3.9548 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 -0.6751 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5377 0.5595 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 -0.8928 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -2.2873 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -1.2808 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -1.3817 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 3.9038 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 2.8356 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5969 1.4363 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6885 0.0750 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 1.7005 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 1.2065 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 2.5596 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 0.2588 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.8538 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 -1.1966 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5229 -0.5985 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0824 -1.6268 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281143 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 12 11 6 8 14 7 5 10 4 13 3 9 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.57 12 0.57 13 0.36 16 0.57 18 0.12 19 0.57 2 -0.57 20 0.3 21 0.36 22 0.3 23 0.62 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 35 0.37 4 -0.57 5 -0.73 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.47 60 0.15 7 -0.66 8 -0.73 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 donor 3 11 14 15 hydrophobe 6 25 26 27 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 4 > <PUBCHEM_CONFORMER_ID> 0050957700000002 > <PUBCHEM_MMFF94_ENERGY> 123.2189 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.597 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18340488971035460861 11014199 57 18050004694942163726 11578080 2 17630314470768895152 12011746 2 18410009897174686605 12156800 1 17764538358152560043 12422481 6 17915202301855724859 12597179 24 17827910724906520733 12633257 1 18272101525162100705 13004483 165 17982445198710194295 13140716 1 18199473353345763400 14117953 113 18411987962380914253 14856354 85 16951429692348811970 14866123 147 18411694366548324418 15042514 8 18341051921025805479 15420108 30 18198342858314570059 16728300 4 17896592899766860411 19591789 44 17980483360912855774 21033648 29 18201430329588276760 21703447 108 17838604918610756762 22182313 1 18198076780320719156 23559900 14 17830461574860736350 2818148 4 18050297164918841485 484985 159 18263343876703739950 484989 97 18265324188078039335 5104073 3 18129654322870935642 5486654 36 18189620629997857706 550186 7 16734094631744095317 56633871 153 18412545388627266426 70251023 43 17832422368880873483 9981440 41 18194402195713430257 > <PUBCHEM_SHAPE_MULTIPOLES> 573.98 10.83 4.42 1.58 15.13 3.31 -0.37 0.72 -2.66 -5.42 1.15 -0.5 0.06 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 1191.156 > <PUBCHEM_SHAPE_VOLUME> 325.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003022: Tentoxin
