@MOLECULE 4-nitrophenyl 2-deoxy-2-[(methylsulfonyl)amino]-beta-d-glucopyranoside 43 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.9626 0.0433 -0.0521 C.3 1 UNL1 0.0099 2 C -0.5171 0.4030 -0.4881 C.3 1 UNL1 0.2630 3 C -2.8569 1.2853 -0.3142 C.3 1 UNL1 0.1147 4 C -2.2393 2.5667 0.2914 C.3 1 UNL1 0.0253 5 C -0.7627 2.7315 -0.1058 C.3 1 UNL1 0.0140 6 C 2.2299 -1.6507 0.6371 C.ar 1 UNL1 -0.2630 7 C 2.3298 0.3867 -0.7291 C.ar 1 UNL1 -0.3180 8 C 3.6113 -1.7122 0.6456 C.ar 1 UNL1 -0.0154 9 C 3.7171 0.3141 -0.7181 C.ar 1 UNL1 -0.0132 10 C -0.0363 3.7843 0.7490 C.3 1 UNL1 -0.0189 11 C -4.9284 -2.0678 -0.0382 C.3 1 UNL1 -0.7417 12 H -4.6631 1.7930 0.2927 H 1 UNL1 0.3327 13 H -2.7777 4.4728 0.0792 H 1 UNL1 0.3263 14 H 1.7932 3.3130 0.1796 H 1 UNL1 0.3250 15 H -1.9012 -1.3266 -1.6365 H 1 UNL1 0.3079 16 C 1.6031 -0.5958 -0.0512 C.ar 1 UNL1 0.3155 17 C 4.3485 -0.7278 -0.0315 C.ar 1 UNL1 -0.1550 18 O -2.7451 -2.4120 1.3692 O.2 1 UNL1 -0.9107 19 O -2.9255 -3.5553 -0.8655 O.2 1 UNL1 -0.9139 20 O 6.4166 0.0735 -0.6165 O.2 1 UNL1 -0.4117 21 O -4.0624 1.0199 0.3744 O.3 1 UNL1 -0.5575 22 O -3.0041 3.5994 -0.2986 O.3 1 UNL1 -0.5587 23 O 1.1990 4.0968 0.1517 O.3 1 UNL1 -0.5234 24 O 0.2509 -0.6814 -0.0023 O.3 1 UNL1 -0.3327 25 O -0.0594 1.5411 0.2104 O.3 1 UNL1 -0.4521 26 O 6.3301 -1.6968 0.6028 O.2 1 UNL1 -0.4069 27 N -2.4736 -1.0775 -0.8329 N.3 1 UNL1 -0.8716 28 S -3.2038 -2.4354 0.0025 S.O2 1 UNL1 2.3808 29 N 5.7954 -0.7892 -0.0148 N.pl3 1 UNL1 0.6395 30 H -1.9642 -0.1772 1.0584 H 1 UNL1 0.2075 31 H -0.3684 0.5290 -1.5793 H 1 UNL1 0.1261 32 H -3.0884 1.4154 -1.3947 H 1 UNL1 0.1493 33 H -2.3805 2.5830 1.3949 H 1 UNL1 0.1500 34 H -0.6550 2.9562 -1.1910 H 1 UNL1 0.1551 35 H -0.5728 4.7507 0.7582 H 1 UNL1 0.1448 36 H 0.1256 3.4278 1.7844 H 1 UNL1 0.1417 37 H 1.6190 -2.3936 1.1527 H 1 UNL1 0.1945 38 H 1.8314 1.1994 -1.2499 H 1 UNL1 0.1766 39 H 4.1322 -2.5189 1.1762 H 1 UNL1 0.1894 40 H 4.3160 1.0680 -1.2430 H 1 UNL1 0.1850 41 H -5.4807 -2.6148 0.7376 H 1 UNL1 0.1891 42 H -5.1199 -0.9939 0.1377 H 1 UNL1 0.2109 43 H -5.3846 -2.3186 -1.0051 H 1 UNL1 0.1895 @BOND 1 15 27 1 2 31 2 1 3 32 3 1 4 38 7 1 5 40 9 1 6 34 5 1 7 43 11 1 8 19 28 2 9 27 1 1 10 27 28 1 11 7 9 ar 12 7 16 ar 13 9 17 ar 14 20 29 2 15 2 1 1 16 2 24 1 17 2 25 1 18 3 1 1 19 3 4 1 20 3 21 1 21 22 13 1 22 22 4 1 23 5 25 1 24 5 4 1 25 5 10 1 26 1 30 1 27 16 24 1 28 16 6 ar 29 11 28 1 30 11 42 1 31 11 41 1 32 17 29 1 33 17 8 ar 34 29 26 2 35 28 18 2 36 23 14 1 37 23 10 1 38 4 33 1 39 12 21 1 40 6 8 ar 41 6 37 1 42 8 39 1 43 10 35 1 44 10 36 1