@MOLECULE deacetyldiltiazem 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3446 -1.2032 -1.3623 S.3 1 UNL1111111111 0.0150 2 O 0.9195 -1.6761 2.4591 O.3 1 UNL1111111111 -0.5040 3 O 0.0602 0.8287 2.0218 O.2 1 UNL1111111111 -0.5127 4 O 5.8196 0.4515 -0.5503 O.3 1 UNL1111111111 -0.3163 5 N -1.8381 0.1589 1.0009 N.am 1 UNL1111111111 -0.4949 6 N -2.4687 3.6323 -0.2416 N.3 1 UNL1111111111 -0.3898 7 C 0.6902 -1.7691 0.0658 C.3 1 UNL1111111111 -0.1883 8 C 0.0071 -1.4912 1.4167 C.3 1 UNL1111111111 0.0620 9 C -2.3416 1.5433 0.9873 C.3 1 UNL1111111111 -0.0627 10 C -0.5584 -0.0688 1.4902 C.2 1 UNL1111111111 0.5363 11 C -2.5680 -0.8026 0.2529 C.ar 1 UNL1111111111 0.2054 12 C 2.0185 -1.1074 -0.0848 C.ar 1 UNL1111111111 -0.1004 13 C -1.9915 -1.5274 -0.8009 C.ar 1 UNL1111111111 -0.1830 14 C -1.9348 2.2536 -0.3300 C.3 1 UNL1111111111 -0.1503 15 C -3.9090 -1.0286 0.6012 C.ar 1 UNL1111111111 -0.2040 16 C -2.7499 -2.4723 -1.4898 C.ar 1 UNL1111111111 -0.0843 17 C 3.1523 -1.9202 -0.2408 C.ar 1 UNL1111111111 -0.0729 18 C 2.1700 0.2806 -0.0847 C.ar 1 UNL1111111111 -0.0597 19 C -4.6579 -1.9643 -0.1019 C.ar 1 UNL1111111111 -0.0962 20 C -4.0818 -2.6874 -1.1462 C.ar 1 UNL1111111111 -0.1884 21 C 4.4123 -1.3636 -0.3906 C.ar 1 UNL1111111111 -0.2616 22 C 3.4265 0.8637 -0.2318 C.ar 1 UNL1111111111 -0.2984 23 C -2.8810 4.1316 -1.5699 C.3 1 UNL1111111111 -0.2790 24 C -1.4775 4.5435 0.3700 C.3 1 UNL1111111111 -0.2823 25 C 4.5369 0.0355 -0.3859 C.ar 1 UNL1111111111 0.2596 26 C 6.0565 1.8524 -0.5169 C.3 1 UNL1111111111 -0.2024 27 H 0.8032 -2.8802 -0.0211 H 1 UNL1111111111 0.1761 28 H -0.7784 -2.2550 1.6458 H 1 UNL1111111111 0.1697 29 H -3.4468 1.5516 1.0983 H 1 UNL1111111111 0.1526 30 H -1.9275 2.0901 1.8678 H 1 UNL1111111111 0.1748 31 H -0.8338 2.2118 -0.4657 H 1 UNL1111111111 0.1393 32 H -2.3769 1.7146 -1.1939 H 1 UNL1111111111 0.1425 33 H -4.3564 -0.4759 1.4269 H 1 UNL1111111111 0.1731 34 H -2.3100 -3.0500 -2.3072 H 1 UNL1111111111 0.1659 35 H 3.0465 -3.0065 -0.2406 H 1 UNL1111111111 0.1536 36 H 1.3044 0.9373 0.0352 H 1 UNL1111111111 0.1688 37 H 1.5601 -0.9201 2.5005 H 1 UNL1111111111 0.3410 38 H -5.6998 -2.1377 0.1681 H 1 UNL1111111111 0.1537 39 H -4.6722 -3.4214 -1.6903 H 1 UNL1111111111 0.1553 40 H 5.2974 -1.9827 -0.5099 H 1 UNL1111111111 0.1716 41 H 3.5205 1.9442 -0.2235 H 1 UNL1111111111 0.1658 42 H -3.6844 3.4863 -1.9626 H 1 UNL1111111111 0.1451 43 H -2.0712 4.1767 -2.3128 H 1 UNL1111111111 0.1203 44 H -3.3063 5.1425 -1.4566 H 1 UNL1111111111 0.1443 45 H -1.1752 4.1469 1.3546 H 1 UNL1111111111 0.1524 46 H -1.9545 5.5216 0.5449 H 1 UNL1111111111 0.1430 47 H -0.5695 4.6988 -0.2310 H 1 UNL1111111111 0.1208 48 H 5.7683 2.2755 0.4508 H 1 UNL1111111111 0.1375 49 H 5.5453 2.3547 -1.3438 H 1 UNL1111111111 0.1342 50 H 7.1456 1.9061 -0.6500 H 1 UNL1111111111 0.1519 @BOND 1 1 7 1 2 1 13 1 3 2 8 1 4 2 37 1 5 3 10 2 6 4 25 1 7 4 26 1 8 5 9 1 9 5 10 am 10 5 11 1 11 6 14 1 12 6 23 1 13 6 24 1 14 7 8 1 15 7 12 1 16 7 27 1 17 8 10 1 18 8 28 1 19 9 14 1 20 9 29 1 21 9 30 1 22 11 13 ar 23 11 15 ar 24 12 17 ar 25 12 18 ar 26 13 16 ar 27 14 31 1 28 14 32 1 29 15 19 ar 30 15 33 1 31 16 20 ar 32 16 34 1 33 17 21 ar 34 17 35 1 35 18 22 ar 36 18 36 1 37 19 20 ar 38 19 38 1 39 20 39 1 40 21 25 ar 41 21 40 1 42 22 25 ar 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 26 48 1 51 26 49 1 52 26 50 1