@MOLECULE (3r)-2-(4-biphenylylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 S 0.6383 -1.8949 -0.7927 S.O2 1 UNL11111111 2.3468 2 O 0.8395 -2.9686 0.1505 O.2 1 UNL11111111 -0.9099 3 O 0.8818 -2.0257 -2.2068 O.2 1 UNL11111111 -0.8899 4 O 3.8851 -1.5378 2.4643 O.3 1 UNL11111111 -0.5767 5 O 4.2415 -1.7513 0.2741 O.2 1 UNL11111111 -0.4928 6 N 1.6324 -0.5580 -0.2369 N.3 1 UNL11111111 -0.7587 7 C 2.1952 -0.6291 1.1041 C.3 1 UNL11111111 0.0486 8 C 2.4036 0.8105 1.6266 C.3 1 UNL11111111 -0.2916 9 C 2.5126 0.0767 -1.2359 C.3 1 UNL11111111 -0.0716 10 C 3.1627 1.6493 0.6492 C.ar 1 UNL11111111 -0.0049 11 C 3.1874 1.3136 -0.7067 C.ar 1 UNL11111111 -0.0191 12 C 3.5344 -1.3640 1.1619 C.2 1 UNL11111111 0.6066 13 C -0.9721 -1.2420 -0.5457 C.ar 1 UNL11111111 -0.3771 14 C 3.8344 2.7901 1.0934 C.ar 1 UNL11111111 -0.1767 15 C 3.8830 2.1217 -1.6094 C.ar 1 UNL11111111 -0.1760 16 C 4.5251 3.5931 0.1905 C.ar 1 UNL11111111 -0.1503 17 C 4.5498 3.2578 -1.1629 C.ar 1 UNL11111111 -0.1488 18 C -1.5249 -0.3831 -1.4942 C.ar 1 UNL11111111 -0.0511 19 C -1.6838 -1.5700 0.6070 C.ar 1 UNL11111111 -0.0604 20 C -3.4955 -0.1462 -0.1174 C.ar 1 UNL11111111 0.0411 21 C -2.7850 0.1690 -1.2789 C.ar 1 UNL11111111 -0.1915 22 C -2.9461 -1.0237 0.8218 C.ar 1 UNL11111111 -0.1936 23 C -4.8176 0.4457 0.1172 C.ar 1 UNL11111111 -0.0477 24 C -4.9614 1.8346 0.1598 C.ar 1 UNL11111111 -0.1530 25 C -5.9306 -0.3790 0.2985 C.ar 1 UNL11111111 -0.1511 26 C -6.2157 2.3949 0.3870 C.ar 1 UNL11111111 -0.1359 27 C -7.1841 0.1863 0.5192 C.ar 1 UNL11111111 -0.1354 28 C -7.3272 1.5722 0.5653 C.ar 1 UNL11111111 -0.1436 29 H 1.4827 -1.1710 1.7947 H 1 UNL11111111 0.1849 30 H 2.9059 0.7804 2.6158 H 1 UNL11111111 0.1671 31 H 1.4070 1.2760 1.8034 H 1 UNL11111111 0.1704 32 H 1.8882 0.3413 -2.1271 H 1 UNL11111111 0.1632 33 H 3.3023 -0.6357 -1.6022 H 1 UNL11111111 0.1725 34 H 3.8197 3.0523 2.1491 H 1 UNL11111111 0.1520 35 H 3.9084 1.8597 -2.6657 H 1 UNL11111111 0.1552 36 H 5.0480 4.4801 0.5417 H 1 UNL11111111 0.1527 37 H 5.0953 3.8828 -1.8681 H 1 UNL11111111 0.1538 38 H -0.9859 -0.1352 -2.4149 H 1 UNL11111111 0.1695 39 H -1.2685 -2.2612 1.3503 H 1 UNL11111111 0.1745 40 H -3.2214 0.8426 -2.0145 H 1 UNL11111111 0.1606 41 H -3.5049 -1.2717 1.7222 H 1 UNL11111111 0.1592 42 H 4.7372 -2.0218 2.5856 H 1 UNL11111111 0.3578 43 H -4.0916 2.4752 0.0214 H 1 UNL11111111 0.1560 44 H -5.8167 -1.4612 0.2597 H 1 UNL11111111 0.1567 45 H -6.3275 3.4772 0.4243 H 1 UNL11111111 0.1530 46 H -8.0523 -0.4564 0.6558 H 1 UNL11111111 0.1536 47 H -8.3071 2.0124 0.7402 H 1 UNL11111111 0.1516 @BOND 1 35 15 1 2 38 18 1 3 3 1 2 4 32 9 1 5 40 21 1 6 37 17 1 7 15 17 ar 8 15 11 ar 9 33 9 1 10 18 21 ar 11 18 13 ar 12 21 20 ar 13 9 11 1 14 9 6 1 15 17 16 ar 16 1 13 1 17 1 6 1 18 1 2 2 19 11 10 ar 20 13 19 ar 21 6 7 1 22 20 23 1 23 20 22 ar 24 43 24 1 25 23 24 ar 26 23 25 ar 27 24 26 ar 28 16 36 1 29 16 14 ar 30 44 25 1 31 5 12 2 32 25 27 ar 33 26 45 1 34 26 28 ar 35 27 28 ar 36 27 46 1 37 28 47 1 38 19 22 ar 39 19 39 1 40 10 14 ar 41 10 8 1 42 22 41 1 43 14 34 1 44 7 12 1 45 7 8 1 46 7 29 1 47 12 4 1 48 8 31 1 49 8 30 1 50 4 42 1