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Showing structure for CHEM043771: 4-Nitrososulfamethoxazol
125483 -OEChem-10191918033D 27 28 0 0 0 0 0 0 0999 V2000 0.2521 2.0288 0.0898 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -1.0630 0.9846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 3.2497 -0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 2.1156 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2836 -2.5965 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 1.1339 -0.8646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -0.1045 0.9228 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4494 -1.5497 0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 0.9712 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.1850 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 1.0927 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 0.0048 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -0.5372 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 0.2481 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 -0.8401 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 -1.3123 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -0.7183 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 -2.3083 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 1.3570 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 1.8336 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -0.1108 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -0.5072 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 0.3564 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -1.5883 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7946 -1.9975 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -3.2790 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -2.4394 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 125483 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 7 12 8 16 6 9 4 11 14 5 3 15 10 17 2 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 1.45 10 0.43 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.04 17 0.3 18 0.18 19 0.42 2 -0.02 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.65 4 -0.65 5 -0.16 6 -0.7 7 -0.41 8 -0.14 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 2 7 10 13 16 rings 6 9 11 12 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001EA2B00000001 > <PUBCHEM_MMFF94_ENERGY> 21.6778 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.468 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18341618087925347876 10968037 57 18341900688342200407 11046707 91 18342178804664645310 12363563 72 18411142424168165374 12553582 1 18187091615540063482 13296908 3 18411416206921875660 13533116 47 18055918934234679835 13955234 65 17836936959740738345 14123255 52 8862937273468247774 14251731 5 18409450301532447671 14251764 38 10667810977046694790 14341114 328 14333117607181872234 14848178 5 17773017864972898799 15342168 16 9223242836186959723 15352361 1 18411139125665346294 1798214 55 9439405730853504814 18186145 218 12757156740482589788 19765921 60 10665222691908352701 200 152 17967820414254957898 20281475 54 18412552010901977065 20291156 8 18410857659246596942 20361792 2 18341615918703385757 20374829 77 18335979787771127651 20645477 70 18119526785396659015 20671657 53 18410580603801796185 20871999 31 17895195476137531677 21452121 199 18334571382317385108 21524375 3 8790601464270866528 22646028 28 18410579465746303990 23403322 49 18336829693174656742 23526113 38 18041845132931033769 23559900 14 18337662002624538920 25 1 12035730886131244708 270888 7 8646769980175670342 27216 239 10303513014386491487 3286 77 18272089456783773781 4028521 119 12468362344735668358 463206 1 18334858333346172259 49207404 50 11167946904581788165 5207 123 18412542133136644583 633830 44 13046499770624587669 76465 3 18340484560336254143 7970288 3 18411984658634347870 81228 2 18125446306471080552 90316 7 14477244851446953179 9709674 26 18115028622606866249 > <PUBCHEM_SHAPE_MULTIPOLES> 335.86 8.64 2.71 1.17 3.22 0.76 0.16 -8.91 -1.34 -0.59 -0.23 0.06 0.16 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 703.041 > <PUBCHEM_SHAPE_VOLUME> 190.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043771: 4-Nitrososulfamethoxazol
