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Showing structure for CHEM042933: dimefadane
21760 -OEChem-10101914493D 37 39 0 1 0 0 0 0 0999 V2000 0.6737 -2.1621 0.3237 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.3890 -0.7689 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2944 0.5124 -1.2717 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1642 -0.8896 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -0.0830 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 0.9840 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 0.4670 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 0.1288 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 2.2806 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -2.4652 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 -3.4019 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 1.4321 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 2.5002 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 0.5765 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 0.3160 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 0.5350 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 0.2743 1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 0.3837 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -1.9589 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 1.1517 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -1.5681 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 -0.7604 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 -0.6829 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 3.1080 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 -3.1934 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -1.5911 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -2.8937 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.9997 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8154 -3.2230 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -4.0203 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 1.6232 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 3.5075 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 0.6925 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 0.2275 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9474 0.6197 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 0.1564 2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 0.3510 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21760 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 2 3 5 9 8 11 6 1 4 10 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.81 10 0.27 11 0.27 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 0.41 23 0.15 24 0.15 3 0.29 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 5 -0.14 6 -0.14 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 5 2 3 4 5 6 rings 6 5 6 8 9 12 13 rings 6 7 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000550000000007 > <PUBCHEM_MMFF94_ENERGY> 61.6945 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.379 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18187089438202874389 10498660 4 15123517965217134729 11067466 332 18042425572085930974 11370993 70 18337106860742144931 11471102 22 18334290933679199892 11640471 11 17704073984426472297 11725454 13 16954177376143413949 12011746 2 18260549991897845310 12202030 40 17241896388945956407 12326174 3 18271535177847135918 12390115 104 17619353547301388384 12491281 212 17417814010394603780 12592029 89 18336814364604857609 13140716 1 18265891535297028664 13965767 371 16984652397964835353 14178342 30 18188511154351189201 14787075 74 17770492355313970831 14817 1 11159556750082227854 15207287 21 17676479562578670187 15309172 13 18336262443964305324 15502708 68 18409444786783604236 15775835 57 17704075126550338433 15906896 17 17841148071657349414 16945 1 18411984641485133268 1813 80 17270900337677539038 19049666 15 17897439489476482045 19765921 60 18059570334486964753 20157964 124 18341047399295992741 204376 136 18337954609560303792 20510252 161 17403445772894627040 20539784 86 18338813225035800169 20645477 70 18338787910894112511 21524375 3 18129941307462693356 21731228 192 18267304407564446088 23419403 2 17172052081707974158 23558518 356 17904476660415335502 23559900 14 17241044284688126526 25222932 49 14642242179311468843 298252 57 16917070018125623292 3797600 57 17845934160174405283 427121 178 18126029240875045235 430814 3 17918273181601298068 4340502 62 18341905134171097395 474 4 18130228249906554001 495365 180 18264471928562991597 568465 68 18187652405135665960 7364860 26 18339362942232081111 77492 1 17632852023388655317 81228 2 17543352013084392838 8272917 22 18340487760128886077 9981440 41 16481315010475514512 > <PUBCHEM_SHAPE_MULTIPOLES> 365.45 5.58 2.85 1.45 4.06 2.09 0.02 -2.75 1.73 -2.36 0.4 0.57 0.2 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 794.631 > <PUBCHEM_SHAPE_VOLUME> 202.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042933: dimefadane
