@MOLECULE {4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}malonic acid 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2731 -0.4259 -1.5756 C.ar 1 UNL1111111111 -0.1754 2 C -5.2520 -0.9505 0.7813 C.ar 1 UNL1111111111 -0.1691 3 C -6.3117 0.4772 -1.3649 C.ar 1 UNL1111111111 -0.1525 4 C -6.2886 -0.0473 0.9925 C.ar 1 UNL1111111111 -0.1486 5 C 9.0973 -1.4600 0.8572 C.ar 1 UNL1111111111 -0.0772 6 C 7.7716 -1.7911 0.6385 C.ar 1 UNL1111111111 -0.2524 7 C 7.2624 0.4800 -0.1281 C.ar 1 UNL1111111111 -0.2049 8 C -4.7397 -1.1440 -0.5040 C.ar 1 UNL1111111111 0.0110 9 C -6.8234 0.6684 -0.0806 C.ar 1 UNL1111111111 -0.0225 10 C 9.5147 -0.1543 0.5813 C.ar 1 UNL1111111111 0.0533 11 C 6.8533 -0.8301 0.1455 C.ar 1 UNL1111111111 0.2293 12 C 8.5918 0.8016 0.0919 C.ar 1 UNL1111111111 -0.1216 13 C 10.9637 1.5630 0.4339 C.ar 1 UNL1111111111 0.1584 14 C 4.4977 -0.5368 -0.6309 C.2 1 UNL1111111111 0.6015 15 C 0.1819 -1.7540 -0.1594 C.2 1 UNL1111111111 0.5908 16 C -9.5543 -0.0703 0.9900 C.2 1 UNL1111111111 0.6561 17 C -10.3956 1.9765 -0.1336 C.2 1 UNL1111111111 0.6399 18 C 12.2154 2.3341 0.5090 C.3 1 UNL1111111111 -0.4499 19 C -3.6142 -2.1080 -0.7234 C.3 1 UNL1111111111 -0.2868 20 C -7.9477 1.6310 0.1462 C.3 1 UNL1111111111 -0.2711 21 C 3.1870 -1.2776 -0.7392 C.3 1 UNL1111111111 -0.4037 22 C -1.1193 -2.4151 -0.5564 C.3 1 UNL1111111111 -0.3701 23 C -2.2784 -1.4305 -0.3803 C.3 1 UNL1111111111 -0.2447 24 C 2.0293 -0.2589 -0.8003 C.3 1 UNL1111111111 -0.0263 25 C -9.3012 0.9423 -0.1008 C.3 1 UNL1111111111 -0.2553 26 N 10.8297 0.3123 0.7580 N.ar 1 UNL1111111111 -0.3731 27 N 5.5266 -1.2742 -0.0414 N.am 1 UNL1111111111 -0.5676 28 N 0.7672 -0.9352 -1.1074 N.am 1 UNL1111111111 -0.6183 29 O 4.6540 0.5897 -1.0399 O.2 1 UNL1111111111 -0.5052 30 O 0.7090 -1.9188 0.9218 O.2 1 UNL1111111111 -0.5377 31 O -9.4581 0.0770 2.1774 O.2 1 UNL1111111111 -0.4868 32 O -10.3067 3.1326 -0.4443 O.2 1 UNL1111111111 -0.4820 33 O -9.8863 -1.2621 0.4397 O.3 1 UNL1111111111 -0.5435 34 O -11.5798 1.4210 0.2156 O.3 1 UNL1111111111 -0.5475 35 S 9.4187 2.3319 -0.1496 S.2 1 UNL1111111111 0.0835 36 H -4.8772 -0.5697 -2.5783 H 1 UNL1111111111 0.1496 37 H -6.7209 1.0352 -2.2052 H 1 UNL1111111111 0.1530 38 H -4.8375 -1.5064 1.6209 H 1 UNL1111111111 0.1577 39 H -6.6864 0.0981 1.9984 H 1 UNL1111111111 0.1667 40 H 9.8148 -2.1887 1.2363 H 1 UNL1111111111 0.1755 41 H 7.4341 -2.8046 0.8473 H 1 UNL1111111111 0.1631 42 H 6.5585 1.2293 -0.5029 H 1 UNL1111111111 0.2124 43 H -3.7533 -3.0155 -0.0997 H 1 UNL1111111111 0.1555 44 H -3.6003 -2.4733 -1.7695 H 1 UNL1111111111 0.1474 45 H -7.9146 2.0502 1.1774 H 1 UNL1111111111 0.1778 46 H -7.8500 2.5192 -0.5193 H 1 UNL1111111111 0.1797 47 H 5.3205 -2.2134 0.2891 H 1 UNL1111111111 0.3157 48 H 12.5444 2.6937 -0.4805 H 1 UNL1111111111 0.1754 49 H 12.1285 3.2128 1.1697 H 1 UNL1111111111 0.1752 50 H 13.0425 1.7169 0.9107 H 1 UNL1111111111 0.1864 51 H 3.1931 -1.9122 -1.6482 H 1 UNL1111111111 0.1758 52 H 3.0120 -1.9670 0.1162 H 1 UNL1111111111 0.1917 53 H -1.0802 -2.8044 -1.5899 H 1 UNL1111111111 0.1571 54 H -1.2723 -3.3046 0.0947 H 1 UNL1111111111 0.1801 55 H 0.3756 -0.8072 -2.0212 H 1 UNL1111111111 0.3106 56 H -9.2833 0.4209 -1.1031 H 1 UNL1111111111 0.2161 57 H -10.0735 -1.9698 1.1074 H 1 UNL1111111111 0.3580 58 H -12.3371 2.0610 0.2206 H 1 UNL1111111111 0.3624 59 H -2.1348 -0.5345 -1.0139 H 1 UNL1111111111 0.1443 60 H -2.3028 -1.0549 0.6641 H 1 UNL1111111111 0.1597 61 H 1.9440 0.2667 0.1824 H 1 UNL1111111111 0.1642 62 H 2.2334 0.5198 -1.5712 H 1 UNL1111111111 0.1592 @BOND 1 1 3 ar 2 1 8 ar 3 1 36 1 4 2 4 ar 5 2 8 ar 6 2 38 1 7 3 9 ar 8 3 37 1 9 4 9 ar 10 4 39 1 11 5 6 ar 12 5 10 ar 13 5 40 1 14 6 11 ar 15 6 41 1 16 7 11 ar 17 7 12 ar 18 7 42 1 19 8 19 1 20 9 20 1 21 10 12 ar 22 10 26 ar 23 11 27 1 24 12 35 ar 25 13 18 1 26 13 26 ar 27 13 35 ar 28 14 21 1 29 14 27 am 30 14 29 2 31 15 22 1 32 15 28 am 33 15 30 2 34 16 25 1 35 16 31 2 36 16 33 1 37 17 25 1 38 17 32 2 39 17 34 1 40 18 48 1 41 18 49 1 42 18 50 1 43 19 23 1 44 19 43 1 45 19 44 1 46 20 25 1 47 20 45 1 48 20 46 1 49 21 24 1 50 21 51 1 51 21 52 1 52 22 23 1 53 22 53 1 54 22 54 1 55 23 59 1 56 23 60 1 57 24 28 1 58 24 61 1 59 24 62 1 60 25 56 1 61 27 47 1 62 28 55 1 63 33 57 1 64 34 58 1