@MOLECULE 4-nitrophenyl 2-acetamido-2-deoxy-6-o-beta-d-galactopyranosyl-beta-d-glucopyranoside 63 65 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -3.5692 -1.6022 0.0506 C.3 1 UNL1 0.0031 2 C -2.5144 -0.5477 0.4846 C.3 1 UNL1 0.2651 3 C -0.6717 -2.0059 0.1183 C.3 1 UNL1 0.0484 4 C -2.9899 -3.0129 0.3097 C.3 1 UNL1 0.0892 5 C -1.5849 -3.1675 -0.3123 C.3 1 UNL1 0.0376 6 C 2.6695 -0.7558 -0.5038 C.3 1 UNL1 0.2606 7 C 3.1049 0.4617 0.3390 C.3 1 UNL1 0.0403 8 C 4.5306 0.8616 -0.0601 C.3 1 UNL1 0.0698 9 C 5.4668 -0.3531 0.1146 C.3 1 UNL1 0.0638 10 C 4.9077 -1.5872 -0.6184 C.3 1 UNL1 0.0454 11 C -2.6245 2.7909 -0.8590 C.ar 1 UNL1 -0.2637 12 C -1.0191 1.8704 0.7508 C.ar 1 UNL1 -0.3174 13 C -1.9007 3.9685 -0.9062 C.ar 1 UNL1 -0.0192 14 C -0.3032 3.0598 0.7032 C.ar 1 UNL1 -0.0228 15 C 0.6213 -1.9487 -0.7083 C.3 1 UNL1 -0.0580 16 C 5.6062 -2.8692 -0.1308 C.3 1 UNL1 -0.0015 17 C -7.1531 -0.8267 1.0350 C.3 1 UNL1 -0.5305 18 H -3.5177 -4.8041 -0.3267 H 1 UNL1 0.3337 19 H -0.1595 -4.4997 0.0961 H 1 UNL1 0.3295 20 H 1.3389 1.2902 0.0191 H 1 UNL1 0.3417 21 H 4.3719 2.5735 0.9045 H 1 UNL1 0.3504 22 H 5.6527 0.1059 2.0215 H 1 UNL1 0.3413 23 H 4.3585 -4.0932 -1.0377 H 1 UNL1 0.3193 24 H -4.8611 -1.8554 1.7066 H 1 UNL1 0.3084 25 C -2.1730 1.7464 -0.0303 C.ar 1 UNL1 0.3162 26 C -0.7418 4.0983 -0.1242 C.ar 1 UNL1 -0.1581 27 O -5.8649 -0.4814 -0.9611 O.2 1 UNL1 -0.5048 28 O 1.0397 5.4106 0.4896 O.2 1 UNL1 -0.4116 29 O -3.8873 -3.8905 -0.3313 O.3 1 UNL1 -0.5326 30 O -1.1231 -4.3867 0.2336 O.3 1 UNL1 -0.5565 31 O 2.2877 1.5636 0.0081 O.3 1 UNL1 -0.5652 32 O 5.0266 1.8384 0.8311 O.3 1 UNL1 -0.5595 33 O 5.5628 -0.7128 1.4751 O.3 1 UNL1 -0.5404 34 O 5.3226 -3.9187 -1.0300 O.3 1 UNL1 -0.5459 35 C -5.9194 -0.8796 0.1793 C.2 1 UNL1 0.6221 36 O -2.9998 0.6721 -0.0491 O.3 1 UNL1 -0.3044 37 O 1.4610 -1.1358 0.0984 O.3 1 UNL1 -0.3997 38 O -1.2954 -0.7751 -0.1957 O.3 1 UNL1 -0.4398 39 O 3.5458 -1.8498 -0.3182 O.3 1 UNL1 -0.4599 40 N -4.7894 -1.3967 0.8145 N.am 1 UNL1 -0.6178 41 O -0.3838 6.2276 -0.9003 O.2 1 UNL1 -0.4132 42 N 0.0218 5.3271 -0.1810 N.pl3 1 UNL1 0.6415 43 H -3.7826 -1.4759 -1.0552 H 1 UNL1 0.2182 44 H -2.3513 -0.4641 1.5760 H 1 UNL1 0.1276 45 H -0.4441 -2.0455 1.2095 H 1 UNL1 0.1578 46 H -2.9663 -3.2719 1.3937 H 1 UNL1 0.1391 47 H -1.6464 -3.2749 -1.4179 H 1 UNL1 0.1563 48 H 2.5586 -0.5447 -1.5863 H 1 UNL1 0.1220 49 H 3.0160 0.2583 1.4301 H 1 UNL1 0.1669 50 H 4.5669 1.2848 -1.0895 H 1 UNL1 0.1470 51 H 6.4967 -0.1098 -0.2383 H 1 UNL1 0.1461 52 H 4.9977 -1.4705 -1.7221 H 1 UNL1 0.1385 53 H 1.0885 -2.9378 -0.8440 H 1 UNL1 0.1340 54 H 0.4515 -1.4668 -1.6911 H 1 UNL1 0.1496 55 H 6.7066 -2.7820 -0.1576 H 1 UNL1 0.1523 56 H 5.2748 -3.1408 0.8900 H 1 UNL1 0.1511 57 H -3.5303 2.6510 -1.4509 H 1 UNL1 0.1933 58 H -0.6800 1.0538 1.3835 H 1 UNL1 0.1794 59 H -2.2210 4.7960 -1.5477 H 1 UNL1 0.1872 60 H 0.6061 3.1873 1.3054 H 1 UNL1 0.1896 61 H -7.9702 -0.3307 0.4846 H 1 UNL1 0.1900 62 H -7.5075 -1.8311 1.3021 H 1 UNL1 0.1746 63 H -6.9933 -0.2584 1.9606 H 1 UNL1 0.1748 @BOND 1 52 10 1 2 54 15 1 3 48 6 1 4 59 13 1 5 57 11 1 6 47 5 1 7 50 8 1 8 43 1 1 9 23 34 1 10 34 16 1 11 27 35 2 12 13 11 ar 13 13 26 ar 14 41 42 2 15 11 25 ar 16 53 15 1 17 15 37 1 18 15 3 1 19 10 39 1 20 10 16 1 21 10 9 1 22 6 39 1 23 6 37 1 24 6 7 1 25 29 18 1 26 29 4 1 27 5 3 1 28 5 30 1 29 5 4 1 30 51 9 1 31 38 3 1 32 38 2 1 33 42 26 1 34 42 28 2 35 55 16 1 36 16 56 1 37 26 14 ar 38 8 9 1 39 8 7 1 40 8 32 1 41 36 25 1 42 36 2 1 43 25 12 ar 44 31 20 1 45 31 7 1 46 1 4 1 47 1 2 1 48 1 40 1 49 19 30 1 50 9 33 1 51 3 45 1 52 35 40 am 53 35 17 1 54 4 46 1 55 7 49 1 56 2 44 1 57 61 17 1 58 14 12 ar 59 14 60 1 60 12 58 1 61 40 24 1 62 32 21 1 63 17 62 1 64 17 63 1 65 33 22 1