@MOLECULE amikacin 83 85 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.8411 0.0569 0.1933 C.3 1 UNL1 0.0354 2 C -1.2287 -1.1946 -0.6277 C.3 1 UNL1 0.0614 3 C 0.6118 0.5229 -0.0401 C.3 1 UNL1 0.0771 4 C 1.6453 -0.6263 -0.0798 C.3 1 UNL1 0.0918 5 C -2.7117 1.5246 0.5045 C.3 1 UNL1 0.2763 6 C 1.1819 -1.8211 -0.9459 C.3 1 UNL1 0.0299 7 C -3.7059 2.2421 -0.4405 C.3 1 UNL1 0.0334 8 C -4.7169 -2.8067 -0.4960 C.3 1 UNL1 0.0655 9 C 3.6731 0.6237 0.0740 C.3 1 UNL1 0.2727 10 C -1.6150 3.5709 1.0463 C.3 1 UNL1 0.0407 11 C -3.1152 3.5736 -0.9568 C.3 1 UNL1 -0.0569 12 C 4.8175 1.0726 -0.8660 C.3 1 UNL1 0.0267 13 C -2.6499 4.4032 0.2674 C.3 1 UNL1 0.0880 14 C 4.8784 -1.2993 0.7839 C.3 1 UNL1 0.0296 15 C 5.7641 -0.0926 -1.2061 C.3 1 UNL1 0.0444 16 C 6.1682 -0.8678 0.0668 C.3 1 UNL1 0.0806 17 C -4.4996 -3.9315 0.5202 C.3 1 UNL1 -0.3258 18 C -1.1417 4.2615 2.3285 C.3 1 UNL1 -0.0199 19 C -5.8478 -4.3150 1.1594 C.3 1 UNL1 -0.0854 20 C 5.0858 -2.0313 2.1208 C.3 1 UNL1 -0.1179 21 H -2.7233 -1.6735 0.8112 H 1 UNL1 0.3076 22 H 0.4325 2.0240 1.2806 H 1 UNL1 0.3482 23 H 1.9314 -3.7202 -1.3424 H 1 UNL1 0.2592 24 H 3.0928 -2.6213 -0.9554 H 1 UNL1 0.2624 25 H -3.2695 0.8996 -1.8268 H 1 UNL1 0.3404 26 H -5.0041 -3.5600 -2.3122 H 1 UNL1 0.3422 27 H -4.2396 3.9779 -2.6408 H 1 UNL1 0.2679 28 H -4.9573 4.4829 -1.2584 H 1 UNL1 0.2505 29 H 3.5647 1.0825 -2.3929 H 1 UNL1 0.3316 30 H -2.4163 5.9344 -0.9462 H 1 UNL1 0.3510 31 H -0.4231 2.6876 3.2904 H 1 UNL1 0.3208 32 H -5.1682 -4.8466 3.0503 H 1 UNL1 0.2434 33 H -6.4223 -5.7624 2.5336 H 1 UNL1 0.2513 34 H 6.7961 1.0566 -2.4384 H 1 UNL1 0.3371 35 H 7.5722 -1.8723 -0.8825 H 1 UNL1 0.3390 36 H 3.1961 -1.7960 2.9072 H 1 UNL1 0.2480 37 H 3.3294 -3.1092 1.9548 H 1 UNL1 0.2525 38 O -3.0787 -2.4708 -2.2295 O.2 1 UNL1 -0.5203 39 C -0.1860 -2.3047 -0.4438 C.3 1 UNL1 -0.3386 40 O 1.0256 1.2606 1.0905 O.3 1 UNL1 -0.5766 41 O -4.0486 1.4270 -1.5272 O.3 1 UNL1 -0.5327 42 O -5.5398 -3.2690 -1.5339 O.3 1 UNL1 -0.5269 43 O 4.3155 1.6216 -2.0578 O.3 1 UNL1 -0.5352 44 O -1.9673 5.5621 -0.1463 O.3 1 UNL1 -0.5513 45 O -0.0811 3.5073 2.8728 O.3 1 UNL1 -0.5391 46 O 6.9805 0.4157 -1.7161 O.3 1 UNL1 -0.5617 47 O 6.8071 -2.0719 -0.2964 O.3 1 UNL1 -0.5542 48 C -3.3788 -2.3206 -1.0637 C.2 1 UNL1 0.5289 49 O -1.6424 1.1194 -0.3164 O.3 1 UNL1 -0.4664 50 O 2.8119 -0.1534 -0.7402 O.3 1 UNL1 -0.4972 51 O -2.2453 2.3795 1.5088 O.3 1 UNL1 -0.4648 52 O 4.1591 -0.1271 1.1442 O.3 1 UNL1 -0.4282 53 N 2.1488 -2.9278 -0.7578 N.3 1 UNL1 -0.6621 54 N -4.0700 4.3830 -1.7292 N.3 1 UNL1 -0.6368 55 N -5.5877 -5.2817 2.2471 N.3 1 UNL1 -0.6508 56 N 3.8121 -2.5566 2.6525 N.3 1 UNL1 -0.6223 57 N -2.5469 -1.6608 -0.1790 N.am 1 UNL1 -0.6178 58 H -1.0108 -0.0902 1.2829 H 1 UNL1 0.1484 59 H -1.3050 -0.9162 -1.7179 H 1 UNL1 0.1816 60 H 0.6865 1.1691 -0.9442 H 1 UNL1 0.1558 61 H -0.1127 -2.6283 0.6126 H 1 UNL1 0.1668 62 H -0.5002 -3.2117 -1.0016 H 1 UNL1 0.1730 63 H 1.9042 -0.9513 0.9560 H 1 UNL1 0.1688 64 H -3.1612 0.6860 1.0736 H 1 UNL1 0.1392 65 H 1.1139 -1.4973 -2.0168 H 1 UNL1 0.1353 66 H -4.6795 2.4013 0.0791 H 1 UNL1 0.1547 67 H -5.3009 -1.9554 -0.0695 H 1 UNL1 0.1617 68 H 3.1244 1.4595 0.5667 H 1 UNL1 0.1820 69 H -0.7503 3.3021 0.3957 H 1 UNL1 0.1574 70 H -2.2329 3.3609 -1.6189 H 1 UNL1 0.1749 71 H -4.0687 -4.8274 0.0253 H 1 UNL1 0.1752 72 H -3.7721 -3.6484 1.3003 H 1 UNL1 0.1425 73 H 5.3807 1.9232 -0.4099 H 1 UNL1 0.1747 74 H -3.5030 4.7189 0.9052 H 1 UNL1 0.1347 75 H -0.6849 5.2474 2.0995 H 1 UNL1 0.1723 76 H -1.9484 4.3819 3.0701 H 1 UNL1 0.1296 77 H -6.3868 -3.4076 1.5053 H 1 UNL1 0.1079 78 H -6.4935 -4.8000 0.3908 H 1 UNL1 0.1595 79 H 4.2626 -1.9246 0.0988 H 1 UNL1 0.1412 80 H 5.3247 -0.7700 -1.9708 H 1 UNL1 0.1412 81 H 6.8513 -0.2744 0.7097 H 1 UNL1 0.1510 82 H 5.7943 -2.8788 1.9733 H 1 UNL1 0.1681 83 H 5.5392 -1.3545 2.8761 H 1 UNL1 0.1562 @BOND 1 27 54 1 2 34 46 1 3 29 43 1 4 26 42 1 5 38 48 2 6 43 12 1 7 65 6 1 8 80 15 1 9 25 41 1 10 54 28 1 11 54 11 1 12 59 2 1 13 46 15 1 14 70 11 1 15 42 8 1 16 41 7 1 17 23 53 1 18 15 12 1 19 15 16 1 20 48 8 1 21 48 57 am 22 62 39 1 23 11 7 1 24 11 13 1 25 24 53 1 26 30 44 1 27 6 53 1 28 6 39 1 29 6 4 1 30 60 3 1 31 35 47 1 32 12 73 1 33 12 9 1 34 50 4 1 35 50 9 1 36 2 39 1 37 2 57 1 38 2 1 1 39 8 67 1 40 8 17 1 41 39 61 1 42 7 66 1 43 7 5 1 44 49 1 1 45 49 5 1 46 47 16 1 47 57 21 1 48 44 13 1 49 4 3 1 50 4 63 1 51 3 1 1 52 3 40 1 53 71 17 1 54 16 81 1 55 16 14 1 56 9 68 1 57 9 52 1 58 79 14 1 59 1 58 1 60 13 74 1 61 13 10 1 62 78 19 1 63 69 10 1 64 5 64 1 65 5 51 1 66 17 19 1 67 17 72 1 68 14 52 1 69 14 20 1 70 10 51 1 71 10 18 1 72 40 22 1 73 19 77 1 74 19 55 1 75 37 56 1 76 82 20 1 77 75 18 1 78 20 56 1 79 20 83 1 80 55 33 1 81 55 32 1 82 18 45 1 83 18 76 1 84 56 36 1 85 45 31 1