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Showing structure for CHEM031637: Enterocin 900
207212 -OEChem-03252318053D 67 72 0 0 0 0 0 0 0999 V2000 2.9933 2.0709 -0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 -1.4402 1.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0869 -1.0390 -0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4305 -0.8970 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1674 -2.1956 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3283 -1.1336 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4994 -1.9900 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -1.7308 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 -3.1572 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 -0.7135 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 -1.0059 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 -3.8050 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -1.9499 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 -3.4249 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0704 -1.2004 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -0.1109 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -1.4290 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 0.6110 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 0.8601 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 0.5579 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 -1.3006 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 1.8774 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 0.0448 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 3.0610 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -0.9534 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 0.0246 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 -0.4347 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 -0.4743 2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -0.9336 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 3.8676 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 3.4101 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 5.0154 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 4.5580 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 5.3606 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5941 0.0935 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6336 -1.6552 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1851 -3.1417 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3539 -2.2306 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2610 -1.6306 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5872 -0.1849 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -1.4594 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9898 -2.9444 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 -3.1939 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 -3.7588 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 -1.3960 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4177 -0.0652 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -4.8937 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -3.5790 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -1.6698 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 -1.8320 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 -4.0209 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5836 -3.7119 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0850 -0.3374 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2577 -2.0806 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -2.2086 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 1.4113 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -2.1804 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5109 -0.3916 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 0.3944 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -0.4317 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 -0.4870 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -1.3218 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 3.6123 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 2.7948 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 5.6403 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 4.8269 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 6.2543 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 21 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 207212 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 11 3 22 5 13 28 27 9 26 7 25 14 4 19 20 21 15 2 16 10 24 12 6 8 17 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.28 10 -0.14 11 0.14 15 0.27 17 -0.15 18 -0.15 19 0.14 2 -0.36 20 -0.05 21 0.28 22 0.09 23 0.05 24 0.05 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 0.27 5 0.27 55 0.15 56 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 8 -0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 cation 5 1 16 19 20 22 rings 5 3 4 5 6 7 rings 6 23 25 26 27 28 29 rings 6 24 30 31 32 33 34 rings 6 8 10 16 17 18 19 rings 7 8 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0003296C00000001 > <PUBCHEM_MMFF94_ENERGY> 87.6376 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.782 > <PUBCHEM_SHAPE_FINGERPRINT> 11115154 58 18335141977676408625 11331351 85 18273779345873525821 11386260 185 18189323732325921709 11720765 8 18339360889586607737 11991303 11 17682968691359710116 12013929 27 18195236949058655663 12166972 35 18272088344714649553 12645989 146 18411139139256720695 12741549 16 17677037032476322916 12788726 201 18187643545029409608 12977781 61 17483126942472910102 13008946 170 18126841835629233088 13540713 4 18197768918215013168 13835254 42 18342454816348777040 13911987 19 17538035793577947692 14068700 675 18131635586652204385 14400156 413 18188767374224939324 15183329 4 18335417981054805211 15198563 99 18189059706889049524 15320294 125 17060613426381126903 15351339 4 17749942263578396875 15419008 47 17894342285880567941 15439362 3 17976820118486520401 15927050 60 17686625636815408394 16988056 13 18116992389599473117 18335252 114 18335692889205335471 18365409 1 17901108521055788789 19301676 85 18336552637715188667 19301679 30 18339358553192671370 21133410 58 18410288146985152351 21304303 172 18341621369360003329 221357 26 18187640332404596365 22224240 67 10087640394952848811 23559900 14 18264771146186661731 249057 25 17916879031924382441 249057 3 18336826493967619547 255183 451 18411982455299183583 283562 15 18188214187395825954 3103668 31 18115866313656896637 3383291 50 16247999188253833298 4066623 53 18187086152394884972 4144715 1 17679592400862877875 437815 12 18334579040254084199 44317340 157 18121218947320215179 4625314 4 18263359361279575695 5219985 9 18410856551076267922 58902169 19 18200307845087340887 59521099 67 18201152265528125801 6697151 62 18336537309429303675 70251023 43 18410575068269278104 > <PUBCHEM_SHAPE_MULTIPOLES> 682.98 22.33 6.14 1.39 40.08 10.37 -0.08 -33.1 8.54 -3.64 1.66 1.26 0.03 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1504.27 > <PUBCHEM_SHAPE_VOLUME> 370.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031637: Enterocin 900
