@MOLECULE 3-ethoxy-1-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.2022 -0.5530 0.1353 C.2 1 UNL11111111 0.2597 2 C -0.4946 0.6377 0.1028 C.2 1 UNL11111111 -0.4176 3 C 0.9411 0.5829 0.0015 C.2 1 UNL11111111 0.2872 4 C 1.6839 1.8810 -0.0378 C.3 1 UNL11111111 -0.4831 5 C 3.1405 1.7141 -0.4872 C.3 1 UNL11111111 -0.1262 6 C 3.7844 0.5346 0.2471 C.3 1 UNL11111111 -0.7999 7 C 3.0634 -0.7653 -0.1282 C.3 1 UNL11111111 -0.2600 8 C 1.5800 -0.6208 -0.0245 C.2 1 UNL11111111 0.1022 9 C 0.8558 -1.8739 0.0436 C.2 1 UNL11111111 0.2702 10 N -0.5792 -1.7691 0.0983 N.am 1 UNL11111111 -0.2887 11 O -2.5369 -0.6880 0.3071 O.2 1 UNL11111111 -0.4561 12 C -3.3805 -0.1038 -0.7118 C.3 1 UNL11111111 0.6404 13 C -4.7556 -0.1383 -0.0730 C.3 1 UNL11111111 -1.1522 14 C -1.1407 1.8821 0.2192 C.1 1 UNL11111111 0.3406 15 N -1.6545 2.9170 0.3183 N.1 1 UNL11111111 -0.4031 16 O 1.2925 -3.0007 0.0527 O.2 1 UNL11111111 -0.4903 17 H 1.6517 2.3417 0.9763 H 1 UNL11111111 0.1639 18 H 1.1711 2.6077 -0.7044 H 1 UNL11111111 0.2102 19 H 3.7052 2.6451 -0.2973 H 1 UNL11111111 0.1368 20 H 3.1841 1.5489 -1.5810 H 1 UNL11111111 0.1483 21 H 4.8579 0.4616 -0.0021 H 1 UNL11111111 0.2617 22 H 3.7347 0.6938 1.3412 H 1 UNL11111111 0.3007 23 H 3.3343 -1.0704 -1.1622 H 1 UNL11111111 0.3141 24 H 3.4163 -1.5978 0.5200 H 1 UNL11111111 0.0900 25 H -1.1279 -2.6284 0.1639 H 1 UNL11111111 0.3556 26 H -3.0502 0.9213 -0.9507 H 1 UNL11111111 -0.0252 27 H -3.2977 -0.7486 -1.6044 H 1 UNL11111111 0.0799 28 H -5.0336 -1.1546 0.2390 H 1 UNL11111111 0.3664 29 H -4.7959 0.4947 0.8265 H 1 UNL11111111 0.3120 30 H -5.5239 0.2233 -0.7682 H 1 UNL11111111 0.2627 @BOND 1 27 12 1 2 20 5 1 3 23 7 1 4 26 12 1 5 30 13 1 6 12 13 1 7 12 11 1 8 18 4 1 9 5 19 1 10 5 4 1 11 5 6 1 12 7 8 1 13 7 6 1 14 7 24 1 15 13 28 1 16 13 29 1 17 4 3 1 18 4 17 1 19 8 3 2 20 8 9 1 21 21 6 1 22 3 2 1 23 9 16 2 24 9 10 am 25 10 1 1 26 10 25 1 27 2 1 2 28 2 14 1 29 1 11 1 30 14 15 3 31 6 22 1