@MOLECULE [(2s,3r)-1-{[(4s)-1-(2-aminoethyl)-4-azepanyl]carbamoyl}-2-formyl-3-pyrrolidinyl]sulfamic acid 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.7832 0.3505 -0.6290 S.O2 1 UNL11111111 2.5260 2 O -6.2693 -0.0454 -1.9185 O.2 1 UNL11111111 -0.8790 3 O -5.5820 1.9969 -0.7405 O.3 1 UNL11111111 -0.8711 4 O -6.4755 0.0608 0.5892 O.2 1 UNL11111111 -0.8572 5 N -4.1273 -0.0662 -0.4647 N.3 1 UNL11111111 -0.8431 6 C -3.4975 0.0177 0.8592 C.3 1 UNL11111111 0.1102 7 C -2.9747 1.4405 1.1852 C.3 1 UNL11111111 -0.3543 8 C -1.5476 1.4901 0.6085 C.3 1 UNL11111111 -0.0812 9 N -1.1461 0.0847 0.3422 N.am 1 UNL11111111 -0.5338 10 C -2.1918 -0.8332 0.8534 C.3 1 UNL11111111 -0.0764 11 C -2.3045 -2.0553 -0.0593 C.2 1 UNL11111111 0.3730 12 O -2.9419 -3.0101 0.2971 O.2 1 UNL11111111 -0.4217 13 C 0.1856 -0.3241 0.6278 C.2 1 UNL11111111 0.6872 14 O 0.4071 -1.4229 1.1026 O.2 1 UNL11111111 -0.5523 15 N 1.1819 0.5693 0.2812 N.am 1 UNL11111111 -0.6282 16 C 2.5900 0.1128 0.3204 C.3 1 UNL11111111 0.1212 17 C 3.0527 -0.2959 -1.0946 C.3 1 UNL11111111 -0.2954 18 C 4.1065 -1.4072 -1.0591 C.3 1 UNL11111111 -0.2648 19 C 5.1869 -1.2245 0.0300 C.3 1 UNL11111111 -0.1078 20 N 5.5473 0.2065 0.1694 N.3 1 UNL11111111 -0.4449 21 C 7.0106 0.4074 0.2516 C.3 1 UNL11111111 -0.1164 22 C 7.5551 0.4402 -1.2003 C.3 1 UNL11111111 -0.1085 23 N 9.0159 0.6528 -1.1263 N.3 1 UNL11111111 -0.6552 24 C 4.8346 0.8289 1.3096 C.3 1 UNL11111111 -0.0941 25 C 3.4323 1.2853 0.8638 C.3 1 UNL11111111 -0.3126 26 H -6.1698 2.4833 -1.3284 H 1 UNL11111111 0.3923 27 H -3.5015 0.2261 -1.2152 H 1 UNL11111111 0.3143 28 H -4.2055 -0.3608 1.6416 H 1 UNL11111111 0.1782 29 H -3.6177 2.2311 0.7586 H 1 UNL11111111 0.1776 30 H -2.9753 1.6112 2.2747 H 1 UNL11111111 0.1563 31 H -1.5218 2.0366 -0.3589 H 1 UNL11111111 0.1416 32 H -0.8512 2.0031 1.3011 H 1 UNL11111111 0.1353 33 H -1.9623 -1.1897 1.8934 H 1 UNL11111111 0.1769 34 H -1.7813 -2.0165 -1.0183 H 1 UNL11111111 0.1254 35 H 0.9802 1.3819 -0.2760 H 1 UNL11111111 0.3086 36 H 2.6530 -0.7667 1.0169 H 1 UNL11111111 0.1709 37 H 2.1883 -0.6360 -1.6961 H 1 UNL11111111 0.1409 38 H 3.4711 0.5844 -1.6213 H 1 UNL11111111 0.1528 39 H 3.6130 -2.3869 -0.9031 H 1 UNL11111111 0.1412 40 H 4.5957 -1.4601 -2.0510 H 1 UNL11111111 0.1370 41 H 4.8218 -1.6576 0.9879 H 1 UNL11111111 0.1238 42 H 6.0764 -1.8284 -0.2520 H 1 UNL11111111 0.1265 43 H 7.2440 1.3829 0.7327 H 1 UNL11111111 0.1509 44 H 7.5330 -0.3664 0.8487 H 1 UNL11111111 0.1180 45 H 7.2700 -0.4831 -1.7437 H 1 UNL11111111 0.1147 46 H 7.0870 1.2894 -1.7444 H 1 UNL11111111 0.1505 47 H 9.5045 -0.1762 -0.8337 H 1 UNL11111111 0.2455 48 H 9.3963 0.9643 -2.0035 H 1 UNL11111111 0.2505 49 H 4.7522 0.1505 2.1869 H 1 UNL11111111 0.1194 50 H 5.3960 1.7247 1.6580 H 1 UNL11111111 0.1342 51 H 3.5331 2.0721 0.0923 H 1 UNL11111111 0.1512 52 H 2.9167 1.7519 1.7250 H 1 UNL11111111 0.1456 @BOND 1 1 4 2 2 1 5 1 3 1 3 1 4 2 1 2 5 3 26 1 6 5 6 1 7 5 27 1 8 6 10 1 9 6 28 1 10 7 6 1 11 7 8 1 12 7 29 1 13 7 30 1 14 8 9 1 15 8 31 1 16 8 32 1 17 9 13 am 18 9 10 1 19 10 33 1 20 11 10 1 21 11 34 1 22 12 11 2 23 13 14 2 24 15 13 am 25 15 16 1 26 15 35 1 27 16 25 1 28 16 36 1 29 17 16 1 30 17 37 1 31 17 38 1 32 18 17 1 33 18 19 1 34 18 39 1 35 18 40 1 36 19 20 1 37 19 41 1 38 19 42 1 39 20 21 1 40 20 24 1 41 21 43 1 42 21 44 1 43 22 21 1 44 22 23 1 45 22 45 1 46 22 46 1 47 23 47 1 48 23 48 1 49 24 49 1 50 24 50 1 51 25 24 1 52 25 51 1 53 25 52 1