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Showing structure for CHEM045687: nifurtoinol
3033989 -OEChem-10101916373D 27 28 0 0 0 0 0 0 0999 V2000 -3.9370 2.4131 -0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -2.1031 -0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.5218 0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 -0.3302 1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3212 0.1045 0.1128 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0684 1.9071 0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 0.0769 -0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -0.1880 -0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 -0.7927 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 0.6453 0.0885 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8230 1.2373 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 1.3470 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 -0.8875 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2934 -0.2087 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 0.0318 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -0.4327 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -1.6815 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 -0.1512 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -1.5091 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 1.7000 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 1.6674 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4589 -1.1513 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8156 0.6110 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 1.1326 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -2.6139 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 -2.2833 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7402 -0.5214 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 14 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 15 2 3 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 19 26 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > <PUBCHEM_COMPOUND_CID> 3033989 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 14 4 12 6 2 3 7 9 13 11 10 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.57 10 0.96 11 0.36 12 0.57 13 0.69 14 0.58 15 0.47 16 0.05 17 -0.15 18 0.22 19 -0.15 2 -0.57 24 0.06 25 0.15 26 0.15 27 0.4 3 -0.28 4 -0.68 5 -0.52 6 -0.52 7 -0.42 8 -0.3 9 -0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 anion 1 6 acceptor 1 9 acceptor 5 3 16 17 18 19 rings 5 7 8 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 002E4B8500000001 > <PUBCHEM_MMFF94_ENERGY> 34.7246 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.921 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18261950756869116669 10968037 39 18410011057242734623 12107183 9 17689150115307131914 12236239 1 17749105578063007403 12390115 104 18057901160204550521 12507560 40 18411140195006344271 12596602 18 17312819381288872633 12916748 109 18335144176140228371 13073987 5 18262236620985671907 13167823 11 18335416820611781794 13897977 58 18412263930740136989 1420 363 18259991469686532107 14251732 16 18336267937348491051 14341114 176 18411143527884946582 15196674 1 18338516335284255652 17834072 33 18413105065609256286 17844677 252 18340494365514267708 19489759 90 14779261999778343429 20645477 56 18411979157170410277 20645477 70 17988084379322187046 21065198 48 18261950743609499498 21267235 1 18409456872779572078 21652331 79 18410572881403125277 23402539 116 18334007332672767270 23402655 69 18342735191934314734 23557571 272 18271813401665706108 23559900 14 18341321292937650457 245318 6 16954800975626311516 300161 21 18409440393000639358 34797466 226 17917720131938092236 3545911 37 18412265034409510558 4073 2 18041285443675662706 4214541 1 18410854326293848909 42788 4 18410572885998526030 449060 50 18410855456039001014 474 4 17749394801651454060 5104073 3 18262800653249662385 542803 24 17203610376180600523 77779 3 18411418384528252118 90127 26 18335995155200964698 9709674 26 18341618062150925759 > <PUBCHEM_SHAPE_MULTIPOLES> 335.87 14.02 1.82 0.63 4.83 0.31 0.05 2.45 1.29 -0.33 -0.07 -0.34 -0.04 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 718.779 > <PUBCHEM_SHAPE_VOLUME> 187.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045687: nifurtoinol
