@MOLECULE 2-[3-(4-azidophenyl)propanoyl]-3,5-dihydroxyphenyl beta-d-glucopyranoside 56 58 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.1812 1.4074 -0.8505 O.3 1 UNL1 -0.4713 2 O -2.3245 0.8484 0.9746 O.3 1 UNL1 -0.3807 3 O 1.3749 2.6722 2.0713 O.3 1 UNL1 -0.5610 4 O 2.3057 2.4678 -0.6981 O.3 1 UNL1 -0.5248 5 O -1.4921 3.7991 1.6800 O.3 1 UNL1 -0.5558 6 O -0.3372 1.2384 -3.6064 O.3 1 UNL1 -0.5355 7 O -3.3934 -3.5996 0.2053 O.3 1 UNL1 -0.4464 8 O -1.9190 -2.1855 2.5512 O.2 1 UNL1 -0.4295 9 O -5.7302 -0.1435 -2.1714 O.3 1 UNL1 -0.4569 10 N 5.7128 -0.4439 -0.5954 N.2 1 UNL1 -0.4185 11 N 6.4379 -1.2467 -1.2159 N.2 1 UNL1 0.4287 12 N 7.2425 -1.7875 -1.8075 N.2 1 UNL1 -0.1915 13 C 0.5845 2.8997 0.9197 C.3 1 UNL1 0.0511 14 C 1.0704 1.9998 -0.2232 C.3 1 UNL1 0.0211 15 C -0.8490 2.5775 1.3692 C.3 1 UNL1 0.0567 16 C 0.0211 1.9648 -1.3390 C.3 1 UNL1 0.0327 17 C -1.7758 1.9739 0.2914 C.3 1 UNL1 0.3130 18 C 0.4338 0.9903 -2.4554 C.3 1 UNL1 -0.0151 19 C -3.0794 -0.0124 0.2370 C.ar 1 UNL1 0.4062 20 C -2.8528 -1.3641 0.5344 C.ar 1 UNL1 -0.4005 21 C -4.0450 0.4003 -0.6760 C.ar 1 UNL1 -0.4281 22 C -1.7488 -1.7493 1.4454 C.2 1 UNL1 0.5392 23 C -3.6692 -2.3117 -0.0875 C.ar 1 UNL1 0.4224 24 C -0.3823 -1.5405 0.8379 C.3 1 UNL1 -0.3725 25 C -4.8201 -0.5950 -1.2816 C.ar 1 UNL1 0.4182 26 C 0.7357 -1.7072 1.8690 C.3 1 UNL1 -0.2669 27 C -4.6661 -1.9562 -1.0029 C.ar 1 UNL1 -0.5206 28 C 2.0574 -1.4135 1.2324 C.ar 1 UNL1 -0.0012 29 C 2.5171 -2.2178 0.1861 C.ar 1 UNL1 -0.1379 30 C 2.8293 -0.3295 1.6613 C.ar 1 UNL1 -0.1572 31 C 3.7242 -1.9397 -0.4448 C.ar 1 UNL1 -0.2280 32 C 4.0416 -0.0387 1.0474 C.ar 1 UNL1 -0.1536 33 C 4.4853 -0.8463 -0.0116 C.ar 1 UNL1 0.1530 34 H 0.6820 3.9807 0.6606 H 1 UNL1 0.1477 35 H 1.3274 0.9727 0.1446 H 1 UNL1 0.1871 36 H -0.8271 1.9176 2.2771 H 1 UNL1 0.1808 37 H -0.2022 2.9742 -1.7498 H 1 UNL1 0.1450 38 H -2.5797 2.6629 -0.0474 H 1 UNL1 0.1572 39 H 0.3145 -0.0640 -2.1442 H 1 UNL1 0.1365 40 H 1.4770 1.1697 -2.7840 H 1 UNL1 0.1636 41 H 2.3197 2.5613 1.8136 H 1 UNL1 0.3386 42 H 2.2227 3.3390 -1.1422 H 1 UNL1 0.3167 43 H -1.1900 4.1323 2.5530 H 1 UNL1 0.3373 44 H -1.2858 1.0673 -3.4150 H 1 UNL1 0.3248 45 H -4.2113 1.4441 -0.9162 H 1 UNL1 0.1964 46 H -0.3350 -0.5301 0.3749 H 1 UNL1 0.1792 47 H -0.2556 -2.2542 -0.0024 H 1 UNL1 0.1684 48 H 0.7184 -2.7373 2.2888 H 1 UNL1 0.1687 49 H 0.5415 -1.0522 2.7447 H 1 UNL1 0.1637 50 H -5.2853 -2.7026 -1.4766 H 1 UNL1 0.1759 51 H -4.0240 -4.2320 -0.2237 H 1 UNL1 0.3334 52 H 1.9245 -3.0736 -0.1411 H 1 UNL1 0.1609 53 H 2.4807 0.2911 2.4894 H 1 UNL1 0.1662 54 H -6.2701 -0.8717 -2.5691 H 1 UNL1 0.3326 55 H 4.0629 -2.5660 -1.2649 H 1 UNL1 0.1575 56 H 4.6501 0.8056 1.3743 H 1 UNL1 0.1730 @BOND 1 6 44 1 2 6 18 1 3 40 18 1 4 54 9 1 5 18 39 1 6 18 16 1 7 9 25 1 8 12 11 2 9 37 16 1 10 50 27 1 11 16 1 1 12 16 14 1 13 25 27 ar 14 25 21 ar 15 55 31 1 16 11 10 2 17 42 4 1 18 27 23 ar 19 45 21 1 20 1 17 1 21 4 14 1 22 21 19 ar 23 10 33 1 24 31 33 ar 25 31 29 ar 26 51 7 1 27 14 35 1 28 14 13 1 29 52 29 1 30 23 7 1 31 23 20 ar 32 38 17 1 33 33 32 ar 34 47 24 1 35 29 28 ar 36 19 20 ar 37 19 2 1 38 17 2 1 39 17 15 1 40 46 24 1 41 20 22 1 42 34 13 1 43 24 22 1 44 24 26 1 45 13 15 1 46 13 3 1 47 32 56 1 48 32 30 ar 49 28 30 ar 50 28 26 1 51 15 5 1 52 15 36 1 53 22 8 2 54 30 53 1 55 5 43 1 56 41 3 1 57 26 48 1 58 26 49 1