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Showing structure for CHEM028222: Frenolicin B
13337184 -OEChem-03252310003D 40 43 0 1 0 0 0 0 0999 V2000 -2.5475 -0.6042 -0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 2.3073 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 2.6868 1.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 3.1233 -1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -2.2249 -0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -2.0455 -0.9287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 0.2791 0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6377 1.2725 0.6286 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3558 -1.3957 -0.4834 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2831 0.7001 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 -0.5412 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9506 1.1703 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 -2.5208 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.5546 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 2.3038 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -1.1084 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 0.9982 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 -0.2847 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 -3.3813 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 -0.7989 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 1.7691 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 -4.4844 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 -0.0285 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 1.2534 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -0.3006 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 1.7248 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 -1.8408 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 1.5732 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 0.6751 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -2.1149 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 -3.1544 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 -3.8310 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 -2.7731 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 2.7719 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 -5.1413 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -4.0667 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 -5.0951 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7862 -0.4129 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 1.8523 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 -2.2036 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13337184 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 5 12 9 8 6 11 7 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.56 10 -0.12 11 -0.12 12 0.06 14 0.47 15 0.66 16 0.47 17 0.09 18 0.09 2 -0.43 20 0.08 21 -0.15 23 -0.15 24 -0.15 3 -0.57 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.45 5 -0.57 6 -0.53 7 0.28 8 0.42 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 7 8 12 15 rings 6 1 7 8 9 10 11 rings 6 10 11 14 16 17 18 rings 6 17 18 20 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 10 > <PUBCHEM_CONFORMER_ID> 00CB826000000001 > <PUBCHEM_MMFF94_ENERGY> 49.6479 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.994 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18339625825154984002 10411042 1 17904484352370271811 10616163 171 18341333400429215806 10675989 125 17764300648381736840 10688039 33 18046909556788012811 10693767 8 17554870089234012111 10967382 1 18272090448921362072 1100329 8 18048027480904112042 11370993 70 18338511924374240708 11578080 2 16485264361563099715 12236239 1 14129641934238860345 12403259 226 18053944223391849802 12422481 6 18126873670570104483 12500047 106 18336262353753856116 12730499 353 17975133142091756253 12788726 201 17971751327117014290 13140716 1 18198348548703112857 13540713 4 18272936059515486890 138480 1 17040632787121124267 14178342 30 18261384598622662946 14223421 5 18197497526834796848 14790565 3 18054237522651695905 15042514 8 18263649627241438651 15196674 1 18343582915056620436 15420108 30 15108611559461362120 15664445 248 17327203424780149717 16945 1 18409726283192992361 17357779 13 18125990814045487783 17492 89 18337955705331352538 19591789 44 18338238142153338547 200 152 17274249544184130129 21033648 29 18337664209668549713 21267235 1 18200886080117101198 21859007 373 17681534954230715956 221490 88 18270123538736167296 22182313 1 18059867202895379294 23227448 37 18410011052409905220 2334 1 18200594812741491128 23558518 356 18187928459916201688 23559900 14 18272369716696267726 238 59 17398634962704701589 23845131 108 18121231892119491753 2748010 2 18202284736301433044 335352 9 18198343944946259068 3380486 145 18268167503002244569 350125 39 18053669349806513208 352729 6 18201444631944961502 3759504 43 18261955146393901039 5104073 3 18343017844085441218 5309563 4 17762058039766351579 59554788 248 17560809882906854966 7399639 24 17766269156652637328 8809292 202 18412548703766505802 9709674 26 18342740723662547854 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 8.26 4.24 0.96 5.43 2.38 0 -0.16 0.2 -5.81 -0.31 -0.2 0.01 2.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1021.266 > <PUBCHEM_SHAPE_VOLUME> 242.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028222: Frenolicin B
