@MOLECULE gentamicin x2 71 73 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.6412 -1.1434 0.3133 C.3 1 UNL1 0.2894 2 C -3.3861 -2.1975 -0.5444 C.3 1 UNL1 -0.0354 3 C -1.3581 0.8365 -0.0724 C.3 1 UNL1 0.0130 4 C 1.1381 1.3653 0.1379 C.3 1 UNL1 0.0544 5 C 0.0701 0.2657 -0.0503 C.3 1 UNL1 0.0802 6 C 4.6860 0.6155 -0.2699 C.3 1 UNL1 0.0506 7 C -4.7264 -1.6380 -1.0678 C.3 1 UNL1 0.1343 8 C 3.4789 1.0778 0.5772 C.3 1 UNL1 0.2688 9 C 4.7379 -0.9305 -0.3675 C.3 1 UNL1 -0.0172 10 C -5.5257 -0.8962 0.0259 C.3 1 UNL1 0.0371 11 C -4.6372 0.0455 0.8550 C.3 1 UNL1 0.0115 12 C 4.7126 -1.4769 1.0914 C.3 1 UNL1 0.2638 13 C -1.4757 1.9693 -1.1351 C.3 1 UNL1 0.0455 14 C 0.9680 2.5350 -0.8628 C.3 1 UNL1 0.0196 15 C -5.3110 0.5162 2.1531 C.3 1 UNL1 -0.0254 16 C 4.7492 -2.9986 1.1539 C.3 1 UNL1 -0.5000 17 C 6.0631 -1.0766 -2.4387 C.3 1 UNL1 -0.2646 18 H -1.5891 -2.5615 -1.5176 H 1 UNL1 0.2573 19 H -2.8648 -3.4235 -2.1287 H 1 UNL1 0.2656 20 H 6.7773 -1.1939 -0.4941 H 1 UNL1 0.2690 21 H 3.6609 1.2777 -1.8223 H 1 UNL1 0.3312 22 H 1.0284 -0.6677 1.4167 H 1 UNL1 0.3365 23 H -6.2901 -2.5393 -1.8775 H 1 UNL1 0.3309 24 H -3.4967 1.8309 -1.5046 H 1 UNL1 0.2685 25 H -3.1412 2.9228 -0.3379 H 1 UNL1 0.2458 26 H 2.1999 4.1479 -1.3111 H 1 UNL1 0.2610 27 H 1.6959 4.1374 0.2503 H 1 UNL1 0.2535 28 H -6.9399 0.4982 -0.1531 H 1 UNL1 0.3235 29 H 5.8972 -1.0649 2.6388 H 1 UNL1 0.3225 30 H -4.0958 2.0122 2.6022 H 1 UNL1 0.3182 31 C -0.4712 3.0782 -0.7958 C.3 1 UNL1 -0.3629 32 C 3.4748 -0.9428 1.8362 C.3 1 UNL1 -0.1052 33 O 4.6025 1.1769 -1.5567 O.3 1 UNL1 -0.5459 34 O 0.1090 -0.6039 1.0665 O.3 1 UNL1 -0.5846 35 O -5.4610 -2.7960 -1.4225 O.3 1 UNL1 -0.5673 36 O -6.4513 -0.1277 -0.7225 O.3 1 UNL1 -0.5618 37 O 5.8892 -0.9472 1.6708 O.3 1 UNL1 -0.5664 38 O -5.0334 1.8870 2.3461 O.3 1 UNL1 -0.5446 39 O -2.2544 -0.1365 -0.5822 O.3 1 UNL1 -0.4161 40 O 2.3459 0.6861 -0.1759 O.3 1 UNL1 -0.4754 41 O -3.4846 -0.6364 1.3133 O.3 1 UNL1 -0.4536 42 O 3.4265 0.4685 1.8354 O.3 1 UNL1 -0.4200 43 N -2.5724 -2.5498 -1.7226 N.3 1 UNL1 -0.6423 44 N -2.8310 2.5362 -1.2138 N.3 1 UNL1 -0.6354 45 N 1.9717 3.5602 -0.5266 N.3 1 UNL1 -0.6592 46 N 5.9441 -1.4648 -1.0201 N.3 1 UNL1 -0.5246 47 H -1.7919 -1.5535 0.9052 H 1 UNL1 0.1687 48 H -3.6041 -3.0826 0.1123 H 1 UNL1 0.1484 49 H -1.6760 1.1576 0.9396 H 1 UNL1 0.1445 50 H 1.1526 1.7260 1.1893 H 1 UNL1 0.1491 51 H 0.2741 -0.3553 -0.9525 H 1 UNL1 0.1553 52 H 5.6377 1.0248 0.1422 H 1 UNL1 0.1685 53 H -4.5793 -0.9988 -1.9691 H 1 UNL1 0.1645 54 H 3.4791 2.1652 0.8133 H 1 UNL1 0.1716 55 H 3.8431 -1.3012 -0.9275 H 1 UNL1 0.1594 56 H -6.0902 -1.6154 0.6577 H 1 UNL1 0.1468 57 H -4.3249 0.9175 0.2363 H 1 UNL1 0.1531 58 H -1.2477 1.5334 -2.1472 H 1 UNL1 0.1662 59 H 1.1875 2.1526 -1.8940 H 1 UNL1 0.1544 60 H -0.6022 3.9155 -1.5123 H 1 UNL1 0.1718 61 H -0.6854 3.5099 0.1982 H 1 UNL1 0.1487 62 H 2.5432 -1.3463 1.3935 H 1 UNL1 0.1303 63 H 3.5036 -1.1751 2.9167 H 1 UNL1 0.1489 64 H -6.4144 0.4813 2.1050 H 1 UNL1 0.1453 65 H -4.9619 -0.0687 3.0267 H 1 UNL1 0.1453 66 H 3.9145 -3.4511 0.6090 H 1 UNL1 0.1584 67 H 5.6703 -3.3698 0.6699 H 1 UNL1 0.1906 68 H 4.7435 -3.3736 2.1802 H 1 UNL1 0.1464 69 H 5.1422 -1.3413 -2.9799 H 1 UNL1 0.1409 70 H 6.2545 -0.0033 -2.6013 H 1 UNL1 0.1408 71 H 6.8906 -1.6559 -2.8810 H 1 UNL1 0.1382 @BOND 1 69 17 1 2 71 17 1 3 70 17 1 4 17 46 1 5 58 13 1 6 19 43 1 7 53 7 1 8 59 14 1 9 23 35 1 10 21 33 1 11 43 18 1 12 43 2 1 13 33 6 1 14 60 31 1 15 24 44 1 16 35 7 1 17 26 45 1 18 44 13 1 19 44 25 1 20 13 31 1 21 13 3 1 22 7 2 1 23 7 10 1 24 46 20 1 25 46 9 1 26 51 5 1 27 55 9 1 28 14 31 1 29 14 45 1 30 14 4 1 31 31 61 1 32 36 28 1 33 36 10 1 34 39 3 1 35 39 1 1 36 2 48 1 37 2 1 1 38 45 27 1 39 9 6 1 40 9 12 1 41 6 52 1 42 6 8 1 43 40 4 1 44 40 8 1 45 3 5 1 46 3 49 1 47 5 4 1 48 5 34 1 49 10 56 1 50 10 11 1 51 4 50 1 52 57 11 1 53 1 47 1 54 1 41 1 55 8 54 1 56 8 42 1 57 66 16 1 58 67 16 1 59 11 41 1 60 11 15 1 61 34 22 1 62 12 16 1 63 12 37 1 64 12 32 1 65 16 68 1 66 62 32 1 67 37 29 1 68 42 32 1 69 32 63 1 70 64 15 1 71 15 38 1 72 15 65 1 73 38 30 1