@MOLECULE (4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethoxy}benzyl)malonic acid 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.3731 0.6286 0.5788 C.ar 1 UNL1111111111 -0.2493 2 C -5.7118 -1.3693 -0.7892 C.ar 1 UNL1111111111 -0.3000 3 C -6.6734 0.5216 1.0445 C.ar 1 UNL1111111111 -0.0872 4 C -7.0160 -1.4577 -0.3040 C.ar 1 UNL1111111111 -0.0856 5 C 8.9653 2.3650 -0.3645 C.ar 1 UNL1111111111 -0.0776 6 C 7.5987 2.1564 -0.4230 C.ar 1 UNL1111111111 -0.2534 7 C 7.8655 -0.2023 0.1882 C.ar 1 UNL1111111111 -0.2030 8 C -7.5014 -0.5194 0.6045 C.ar 1 UNL1111111111 -0.0872 9 C 9.7915 1.2884 -0.0281 C.ar 1 UNL1111111111 0.0529 10 C -4.9051 -0.3253 -0.3405 C.ar 1 UNL1111111111 0.2575 11 C 7.0450 0.8813 -0.1464 C.ar 1 UNL1111111111 0.2285 12 C 9.2325 0.0160 0.2443 C.ar 1 UNL1111111111 -0.1216 13 C 11.7346 0.2289 0.3850 C.ar 1 UNL1111111111 0.1578 14 C 4.8755 -0.3005 0.2140 C.2 1 UNL1111111111 0.6040 15 C -11.2923 -0.2197 0.5082 C.2 1 UNL1111111111 0.6391 16 C -9.6128 1.5766 0.1526 C.2 1 UNL1111111111 0.6588 17 C 0.5283 -0.9607 -0.6792 C.2 1 UNL1111111111 0.7082 18 C 13.1782 -0.0079 0.5496 C.3 1 UNL1111111111 -0.4498 19 C -3.0404 -0.9943 -1.6726 C.3 1 UNL1111111111 -0.0631 20 C -8.9088 -0.6120 1.1034 C.3 1 UNL1111111111 -0.2577 21 C 3.3925 -0.1226 0.0115 C.3 1 UNL1111111111 -0.3936 22 C -1.5981 -0.4797 -1.7842 C.3 1 UNL1111111111 -0.0736 23 C 2.6512 -1.3989 0.4544 C.3 1 UNL1111111111 -0.0215 24 C -9.8697 0.0892 0.1254 C.3 1 UNL1111111111 -0.2571 25 N 11.1928 1.3646 0.0626 N.ar 1 UNL1111111111 -0.3732 26 N 5.6414 0.7755 -0.2448 N.am 1 UNL1111111111 -0.5732 27 N -0.8603 -0.8857 -0.5799 N.am 1 UNL1111111111 -0.6183 28 N 1.2090 -1.1117 0.5347 N.am 1 UNL1111111111 -0.6245 29 O 5.3687 -1.2725 0.7357 O.2 1 UNL1111111111 -0.5063 30 O -11.7161 -1.2243 1.0110 O.2 1 UNL1111111111 -0.4841 31 O -9.4719 2.2889 1.1085 O.2 1 UNL1111111111 -0.4892 32 O 1.1061 -0.8918 -1.7500 O.2 1 UNL1111111111 -0.5704 33 O -12.1064 0.8098 0.1772 O.3 1 UNL1111111111 -0.5473 34 O -9.5067 2.0452 -1.1132 O.3 1 UNL1111111111 -0.5444 35 O -3.6182 -0.1056 -0.7131 O.3 1 UNL1111111111 -0.3566 36 S 10.5244 -1.1115 0.6248 S.2 1 UNL1111111111 0.0838 37 H -7.6571 -2.2717 -0.6430 H 1 UNL1111111111 0.1526 38 H -5.3495 -2.1049 -1.4978 H 1 UNL1111111111 0.1619 39 H -7.0584 1.2586 1.7544 H 1 UNL1111111111 0.1691 40 H -4.7162 1.4305 0.9060 H 1 UNL1111111111 0.1734 41 H 9.4057 3.3409 -0.5725 H 1 UNL1111111111 0.1753 42 H 6.9432 2.9861 -0.6808 H 1 UNL1111111111 0.1626 43 H 7.4434 -1.1897 0.3979 H 1 UNL1111111111 0.2112 44 H -9.2163 -1.6744 1.2351 H 1 UNL1111111111 0.1766 45 H -9.0039 -0.1634 2.1182 H 1 UNL1111111111 0.1750 46 H 5.1634 1.5696 -0.6613 H 1 UNL1111111111 0.3151 47 H 13.4314 -0.3836 1.5549 H 1 UNL1111111111 0.1748 48 H 13.5674 -0.7337 -0.1844 H 1 UNL1111111111 0.1755 49 H 13.7555 0.9263 0.4053 H 1 UNL1111111111 0.1864 50 H 3.0162 0.7514 0.5816 H 1 UNL1111111111 0.1805 51 H 3.1503 0.0848 -1.0572 H 1 UNL1111111111 0.2006 52 H -9.6975 -0.3032 -0.9200 H 1 UNL1111111111 0.2154 53 H -13.0575 0.6626 0.4148 H 1 UNL1111111111 0.3624 54 H -9.3440 3.0212 -1.1637 H 1 UNL1111111111 0.3583 55 H 0.7284 -1.4706 1.3441 H 1 UNL1111111111 0.3070 56 H -1.3208 -0.6992 0.2981 H 1 UNL1111111111 0.3160 57 H 2.8636 -2.2249 -0.2646 H 1 UNL1111111111 0.1554 58 H 3.0117 -1.7311 1.4554 H 1 UNL1111111111 0.1577 59 H -1.1008 -0.9052 -2.6904 H 1 UNL1111111111 0.1793 60 H -1.5914 0.6299 -1.9018 H 1 UNL1111111111 0.1515 61 H -3.5824 -0.9039 -2.6295 H 1 UNL1111111111 0.1386 62 H -3.0869 -2.0330 -1.2999 H 1 UNL1111111111 0.1459 @BOND 1 1 10 ar 2 1 40 1 3 2 10 ar 4 2 38 1 5 3 1 ar 6 3 8 ar 7 3 39 1 8 4 2 ar 9 4 8 ar 10 4 37 1 11 5 6 ar 12 5 9 ar 13 5 41 1 14 6 11 ar 15 6 42 1 16 7 11 ar 17 7 12 ar 18 7 43 1 19 8 20 1 20 9 12 ar 21 9 25 ar 22 10 35 1 23 11 26 1 24 12 36 ar 25 13 18 1 26 13 25 ar 27 13 36 ar 28 14 21 1 29 14 26 am 30 14 29 2 31 15 24 1 32 15 30 2 33 15 33 1 34 16 24 1 35 16 31 2 36 16 34 1 37 17 28 am 38 17 27 am 39 17 32 2 40 18 47 1 41 18 48 1 42 18 49 1 43 19 35 1 44 19 61 1 45 19 62 1 46 20 24 1 47 20 44 1 48 20 45 1 49 21 23 1 50 21 50 1 51 21 51 1 52 22 19 1 53 22 27 1 54 22 59 1 55 22 60 1 56 23 28 1 57 23 57 1 58 23 58 1 59 24 52 1 60 26 46 1 61 27 56 1 62 28 55 1 63 33 53 1 64 34 54 1