@MOLECULE prinomastat 49 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.2202 0.3449 -0.6800 C.3 1 UNL1 -0.0247 2 C -1.4310 -1.1031 0.1568 C.ar 1 UNL1 -0.0111 3 C -0.9491 1.2601 0.4208 C.ar 1 UNL1 -0.0022 4 C -2.7322 -0.8048 -0.2358 C.ar 1 UNL1 -0.2873 5 C -2.2438 1.5810 0.0260 C.ar 1 UNL1 -0.2472 6 C -5.5720 -0.3948 0.8411 C.ar 1 UNL1 -0.3633 7 C -6.5183 0.3287 -1.2823 C.ar 1 UNL1 -0.3140 8 C -6.8156 -0.9701 1.1330 C.ar 1 UNL1 0.1130 9 C -7.7151 -0.2778 -0.8907 C.ar 1 UNL1 0.1025 10 C 5.7268 0.4807 -0.4563 C.3 1 UNL1 -0.4787 11 C 4.4311 -0.4964 1.4417 C.3 1 UNL1 -0.4798 12 H 1.4499 2.2180 -1.5219 H 1 UNL1 0.3040 13 C -0.5431 -0.0744 0.4744 C.ar 1 UNL1 -0.4155 14 C -3.1112 0.5363 -0.2974 C.ar 1 UNL1 0.2654 15 C -5.4478 0.2536 -0.3861 C.ar 1 UNL1 0.2870 16 O 1.6333 0.5855 1.7819 O.2 1 UNL1 -0.8775 17 O 1.1088 -1.8490 1.3894 O.2 1 UNL1 -0.9206 18 O 3.7680 2.3672 0.5798 O.2 1 UNL1 -0.4639 19 C 1.9950 -1.6678 -1.3404 C.3 1 UNL1 -0.0573 20 C 3.0208 -2.6792 -0.8270 C.3 1 UNL1 -0.3628 21 O 1.8375 3.7984 -0.4841 O.3 1 UNL1 -0.3082 22 C 3.0176 1.7835 -0.1610 C.2 1 UNL1 0.5334 23 O -4.3329 0.9375 -0.7845 O.3 1 UNL1 -0.3270 24 H 2.0018 3.9609 0.4999 H 1 UNL1 0.3184 25 N 1.8274 2.4032 -0.6044 N.am 1 UNL1 -0.4009 26 S 1.0926 -0.4680 0.9602 S.O2 1 UNL1 2.3353 27 N 1.9631 -0.4072 -0.5764 N.3 1 UNL1 -0.7644 28 C 4.4867 -0.3183 -0.0623 C.3 1 UNL1 0.0684 29 S 4.7062 -1.9797 -0.9001 S.3 1 UNL1 -0.1072 30 N -7.8615 -0.9165 0.2882 N.ar 1 UNL1 -0.4007 31 H 3.4253 0.4658 -1.7924 H 1 UNL1 0.1670 32 H 2.1880 -1.4183 -2.4129 H 1 UNL1 0.1473 33 H 0.9765 -2.1257 -1.3263 H 1 UNL1 0.1453 34 H 2.7810 -3.0055 0.2085 H 1 UNL1 0.1969 35 H 3.0183 -3.5968 -1.4418 H 1 UNL1 0.1635 36 H 5.7589 1.4408 0.0879 H 1 UNL1 0.1857 37 H 6.6596 -0.0379 -0.1936 H 1 UNL1 0.1655 38 H 5.7750 0.7149 -1.5253 H 1 UNL1 0.1496 39 H 3.7495 -1.2879 1.7779 H 1 UNL1 0.1649 40 H 5.4152 -0.7400 1.8641 H 1 UNL1 0.1578 41 H 4.1000 0.4344 1.9424 H 1 UNL1 0.1971 42 H -1.1251 -2.1551 0.2223 H 1 UNL1 0.1742 43 H -0.2576 2.0723 0.6944 H 1 UNL1 0.1935 44 H -3.4329 -1.5939 -0.4958 H 1 UNL1 0.1727 45 H -2.5817 2.6135 -0.0311 H 1 UNL1 0.1801 46 H -4.7529 -0.4430 1.5502 H 1 UNL1 0.1842 47 H -6.4161 0.8394 -2.2346 H 1 UNL1 0.1892 48 H -6.9937 -1.4962 2.0799 H 1 UNL1 0.1763 49 H -8.6031 -0.2646 -1.5362 H 1 UNL1 0.1761 @BOND 1 32 19 1 2 47 7 1 3 31 1 1 4 49 9 1 5 38 10 1 6 12 25 1 7 35 20 1 8 19 33 1 9 19 20 1 10 19 27 1 11 7 9 ar 12 7 15 ar 13 29 20 1 14 29 28 1 15 9 30 ar 16 20 34 1 17 23 15 1 18 23 14 1 19 1 27 1 20 1 22 1 21 1 28 1 22 25 21 1 23 25 22 am 24 27 26 1 25 44 4 1 26 21 24 1 27 10 37 1 28 10 28 1 29 10 36 1 30 15 6 ar 31 14 4 ar 32 14 5 ar 33 4 2 ar 34 22 18 2 35 28 11 1 36 45 5 1 37 5 3 ar 38 2 42 1 39 2 13 ar 40 30 8 ar 41 3 13 ar 42 3 43 1 43 13 26 1 44 6 8 ar 45 6 46 1 46 26 17 2 47 26 16 2 48 8 48 1 49 11 39 1 50 11 40 1 51 11 41 1