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Showing structure for CHEM044870: 6-amino-N-methylnaphthalene-2-sulfonamide
3034961 -OEChem-10101916013D 28 29 0 0 0 0 0 0 0999 V2000 -3.0768 0.1030 0.4185 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 -0.9947 1.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 1.3954 0.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 -0.4123 -1.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 0.1295 -0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -0.4938 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 0.3608 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 0.7748 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 -0.6843 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 1.6083 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 1.8154 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 0.9656 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 -1.5342 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 -0.0793 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -1.3269 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 -1.6273 -1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -1.6611 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.4341 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 2.7982 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 1.9382 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -2.5177 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 -2.1487 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8962 0.2958 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 -1.3820 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 -2.0456 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 -2.3867 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 1.0359 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7052 -0.6268 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3034961 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 1.45 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 0.36 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.42 27 0.4 28 0.4 3 -0.65 4 -0.91 5 -0.9 7 -0.01 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 7 8 9 10 11 rings 6 6 8 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 002E4F5100000001 > <PUBCHEM_MMFF94_ENERGY> 39.5697 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.565 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18410570669610889003 11046707 91 17989201568591754207 11132069 177 18272364261391463178 11401426 45 18409725162306910728 11471102 20 18260547805727713172 11578080 2 17843653712903015185 12032990 46 18261120664102108282 12236239 1 18202003231164901843 12500047 106 17346597431188120365 12932764 1 18060139868540796361 13214271 11 18334863805281186771 13221675 6 18408326570757896474 13760787 5 18114180817954210198 14576447 43 18268697462890378454 14993402 34 18342451560425228631 15196674 1 18333736788645962994 15375462 189 18341896302784471753 16945 1 18261672666083860024 18186145 218 17240484693219782482 19026448 4 16415756431815452768 19107657 46 18261117378215029370 200 152 18411694391810946519 20281475 54 18272080574443525422 20645477 70 18187921720896808003 21267235 1 18335715943593086139 21501502 16 18118400649118831216 21634736 98 18054214694572820487 23402539 116 18408882932479386126 23402655 69 18336823096020409804 23419403 2 14428179127497843120 23463225 33 18261398819079771920 23557571 272 15769786727605014737 23559900 14 17895195472644534818 2748010 2 18118398441452893548 34934 24 18263361404438543641 5104073 3 18334579006031678784 57096353 35 18334018293877290572 8809292 202 17677063454555484491 > <PUBCHEM_SHAPE_MULTIPOLES> 311.42 7.68 1.74 1.05 1.95 0.14 -0.21 -1.19 -0.48 -0.29 -0.18 -1.15 -0.4 -0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 657.153 > <PUBCHEM_SHAPE_VOLUME> 175.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044870: 6-amino-N-methylnaphthalene-2-sulfonamide
