@MOLECULE torsemide 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1562 1.8724 -0.8724 S.O2 1 UNL1111111111 2.4503 2 O 2.1331 2.9072 -0.6921 O.2 1 UNL1111111111 -0.8563 3 O 0.1730 1.9615 -1.9483 O.2 1 UNL1111111111 -0.9622 4 O 2.8892 0.0473 0.7397 O.2 1 UNL1111111111 -0.5821 5 N 3.4916 -1.3997 -0.9265 N.am 1 UNL1111111111 -0.6305 6 N -1.6812 0.7188 -0.4883 N.pl3 1 UNL1111111111 -0.5129 7 N 2.0005 0.3938 -1.3314 N.am 1 UNL1111111111 -0.9184 8 N 0.5177 1.4275 3.0103 N.ar 1 UNL1111111111 -0.4597 9 C 4.2283 -2.2618 0.0183 C.3 1 UNL1111111111 0.1517 10 C 0.3476 1.4899 0.5952 C.ar 1 UNL1111111111 -0.6642 11 C -0.9645 0.9517 0.6574 C.ar 1 UNL1111111111 0.3974 12 C -2.9156 0.0197 -0.5269 C.ar 1 UNL1111111111 0.2073 13 C 5.4474 -2.8465 -0.7064 C.3 1 UNL1111111111 -0.4845 14 C 3.3145 -3.3795 0.5433 C.3 1 UNL1111111111 -0.4914 15 C 2.8064 -0.3054 -0.4250 C.2 1 UNL1111111111 0.7483 16 C 1.0428 1.6887 1.8088 C.ar 1 UNL1111111111 0.2427 17 C -1.5106 0.6833 1.9406 C.ar 1 UNL1111111111 -0.4179 18 C -3.0728 -1.2054 0.1298 C.ar 1 UNL1111111111 -0.2639 19 C -4.2868 -1.8861 0.0310 C.ar 1 UNL1111111111 0.0884 20 C -3.9525 0.5568 -1.3028 C.ar 1 UNL1111111111 -0.2375 21 C -0.7443 0.9310 3.0667 C.ar 1 UNL1111111111 0.1665 22 C -5.3273 -1.3487 -0.7316 C.ar 1 UNL1111111111 -0.2180 23 C -5.1538 -0.1373 -1.3976 C.ar 1 UNL1111111111 -0.0917 24 C -4.4561 -3.1937 0.7263 C.3 1 UNL1111111111 -0.4588 25 H 4.5680 -1.6214 0.8817 H 1 UNL1111111111 0.1686 26 H 3.3216 -1.7632 -1.8454 H 1 UNL1111111111 0.3072 27 H -1.3546 1.1247 -1.3886 H 1 UNL1111111111 0.3771 28 H 1.9971 0.1353 -2.3119 H 1 UNL1111111111 0.3279 29 H 6.0620 -3.4355 -0.0154 H 1 UNL1111111111 0.1593 30 H 5.1622 -3.5039 -1.5337 H 1 UNL1111111111 0.1484 31 H 6.0838 -2.0512 -1.1158 H 1 UNL1111111111 0.1603 32 H 2.4499 -2.9563 1.0725 H 1 UNL1111111111 0.1635 33 H 3.8478 -4.0218 1.2521 H 1 UNL1111111111 0.1546 34 H 2.9334 -4.0140 -0.2616 H 1 UNL1111111111 0.1469 35 H 2.0809 2.0790 1.8277 H 1 UNL1111111111 0.2011 36 H -2.5261 0.3155 2.0400 H 1 UNL1111111111 0.1805 37 H -2.2494 -1.6321 0.6996 H 1 UNL1111111111 0.1730 38 H -3.8193 1.5056 -1.8187 H 1 UNL1111111111 0.1717 39 H -1.1245 0.7416 4.0785 H 1 UNL1111111111 0.1606 40 H -6.2725 -1.8793 -0.8113 H 1 UNL1111111111 0.1565 41 H -5.9682 0.2729 -1.9954 H 1 UNL1111111111 0.1545 42 H -3.9916 -4.0069 0.1464 H 1 UNL1111111111 0.1655 43 H -3.9860 -3.1973 1.7204 H 1 UNL1111111111 0.1625 44 H -5.5112 -3.4629 0.8703 H 1 UNL1111111111 0.1578 @BOND 1 1 2 2 2 1 3 2 3 1 7 1 4 1 10 1 5 4 15 2 6 5 9 1 7 5 15 am 8 5 26 1 9 6 11 1 10 6 12 1 11 6 27 1 12 7 15 am 13 7 28 1 14 8 16 ar 15 8 21 ar 16 9 13 1 17 9 14 1 18 9 25 1 19 10 11 ar 20 10 16 ar 21 11 17 ar 22 12 18 ar 23 12 20 ar 24 13 29 1 25 13 30 1 26 13 31 1 27 14 32 1 28 14 33 1 29 14 34 1 30 16 35 1 31 17 21 ar 32 17 36 1 33 18 19 ar 34 18 37 1 35 19 22 ar 36 19 24 1 37 20 23 ar 38 20 38 1 39 21 39 1 40 22 23 ar 41 22 40 1 42 23 41 1 43 24 42 1 44 24 43 1 45 24 44 1