@MOLECULE 3-ethyl 5-methyl 2-{[(2-aminoethyl)sulfanyl]methyl}-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 S -2.7021 -2.2429 1.2909 S.3 1 UNL111 -0.0074 2 O -0.7445 0.6673 -2.2005 O.3 1 UNL111 -0.4006 3 O 3.7894 0.1503 -0.8891 O.3 1 UNL111 -0.4072 4 O -1.9801 -1.1841 -2.4913 O.2 1 UNL111 -0.5782 5 O 4.4868 -1.3401 0.6348 O.2 1 UNL111 -0.5469 6 O -0.7904 3.5355 3.1248 O.2 1 UNL111 -0.4027 7 O -1.2847 1.4445 3.0591 O.2 1 UNL111 -0.4253 8 N 0.4797 -2.8444 0.6455 N.pl3 1 UNL111 -0.4638 9 N -0.7105 2.4293 2.6153 N.pl3 1 UNL111 0.6306 10 N -4.3029 0.2540 -1.0669 N.3 1 UNL111 -0.6679 11 C 1.2301 -0.5265 -0.8835 C.3 1 UNL111 -0.0168 12 C -0.1065 -1.2064 -0.9982 C.2 1 UNL111 -0.3190 13 C 2.1896 -1.3117 -0.0372 C.2 1 UNL111 -0.3397 14 C -0.4524 -2.2665 -0.2209 C.2 1 UNL111 0.3051 15 C 1.0396 0.8460 -0.2706 C.ar 1 UNL111 0.0075 16 C 1.7899 -2.3763 0.7129 C.2 1 UNL111 0.3418 17 C -1.8072 -2.8823 -0.1743 C.3 1 UNL111 -0.4058 18 C -1.0465 -0.6239 -1.9551 C.2 1 UNL111 0.6414 19 C 0.3054 0.9919 0.9047 C.ar 1 UNL111 -0.1088 20 C 1.5869 1.9711 -0.8931 C.ar 1 UNL111 -0.0776 21 C 2.6853 -3.1280 1.6324 C.3 1 UNL111 -0.4854 22 C 3.5799 -0.8835 -0.0241 C.2 1 UNL111 0.6349 23 C 0.0975 2.2730 1.4190 C.ar 1 UNL111 -0.0733 24 C 1.3896 3.2426 -0.3554 C.ar 1 UNL111 -0.1752 25 C 0.6352 3.4057 0.8022 C.ar 1 UNL111 -0.0949 26 C -3.0408 -0.4818 0.9319 C.3 1 UNL111 -0.3358 27 C -1.6752 1.4085 -3.0096 C.3 1 UNL111 -0.0042 28 C -4.4269 -0.2317 0.3286 C.3 1 UNL111 -0.0894 29 C 5.1233 0.6450 -0.9389 C.3 1 UNL111 -0.1696 30 C -0.9231 2.6868 -3.3421 C.3 1 UNL111 -0.4602 31 H 0.1743 -3.5587 1.2965 H 1 UNL111 0.3269 32 H -5.2062 0.3584 -1.4997 H 1 UNL111 0.2477 33 H -3.7411 -0.3592 -1.6409 H 1 UNL111 0.2677 34 H 1.6634 -0.4183 -1.9201 H 1 UNL111 0.1749 35 H -2.3867 -2.7004 -1.1110 H 1 UNL111 0.2238 36 H -1.7812 -3.9878 -0.0894 H 1 UNL111 0.1848 37 H -0.1039 0.1159 1.4158 H 1 UNL111 0.1852 38 H 2.1738 1.8507 -1.8058 H 1 UNL111 0.1633 39 H 2.2062 -3.9494 2.1765 H 1 UNL111 0.1586 40 H 3.1415 -2.4498 2.3816 H 1 UNL111 0.2027 41 H 3.5523 -3.5499 1.0858 H 1 UNL111 0.2002 42 H 1.8253 4.1116 -0.8453 H 1 UNL111 0.1549 43 H 0.4644 4.3988 1.2243 H 1 UNL111 0.1772 44 H -2.2503 -0.0369 0.2935 H 1 UNL111 0.1805 45 H -2.9416 0.0473 1.9071 H 1 UNL111 0.1923 46 H -2.5750 1.5890 -2.3893 H 1 UNL111 0.1555 47 H -1.9447 0.8181 -3.9012 H 1 UNL111 0.1383 48 H -5.0825 -1.1249 0.4111 H 1 UNL111 0.1229 49 H -4.9367 0.5787 0.9051 H 1 UNL111 0.1483 50 H 5.0625 1.4416 -1.6882 H 1 UNL111 0.1410 51 H 5.8118 -0.1477 -1.2508 H 1 UNL111 0.1408 52 H 5.4171 1.0370 0.0410 H 1 UNL111 0.1406 53 H -0.5823 3.1916 -2.4265 H 1 UNL111 0.1623 54 H -1.5621 3.3854 -3.8935 H 1 UNL111 0.1522 55 H -0.0337 2.4827 -3.9499 H 1 UNL111 0.1520 @BOND 1 55 30 1 2 47 27 1 3 54 30 1 4 30 27 1 5 30 53 1 6 27 46 1 7 27 2 1 8 4 18 2 9 2 18 1 10 18 12 1 11 34 11 1 12 38 20 1 13 50 29 1 14 33 10 1 15 32 10 1 16 51 29 1 17 35 17 1 18 10 28 1 19 12 11 1 20 12 14 2 21 29 3 1 22 29 52 1 23 20 24 ar 24 20 15 ar 25 3 22 1 26 11 15 1 27 11 13 1 28 42 24 1 29 24 25 ar 30 15 19 ar 31 14 17 1 32 14 8 1 33 17 36 1 34 17 1 1 35 13 22 1 36 13 16 2 37 22 5 2 38 44 26 1 39 28 48 1 40 28 49 1 41 28 26 1 42 8 16 1 43 8 31 1 44 16 21 1 45 25 43 1 46 25 23 ar 47 19 37 1 48 19 23 ar 49 26 1 1 50 26 45 1 51 41 21 1 52 23 9 1 53 21 39 1 54 21 40 1 55 9 7 2 56 9 6 2