@MOLECULE 4-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-1-methyl-1-oxido-piperazin-1-ium 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 CL -5.4028 0.9235 -0.5354 Cl 1 UNL11111111 -0.0792 2 S -0.1684 -1.7617 1.4796 S.3 1 UNL11111111 0.0900 3 O 2.2932 3.7788 -0.3414 O.3 1 UNL11111111 -0.7383 4 N 0.6891 0.7369 -0.4890 N.3 1 UNL11111111 -0.4524 5 N 2.5579 2.7487 0.4096 N.4 1 UNL11111111 0.3741 6 C -0.3791 0.0532 -1.2592 C.3 1 UNL11111111 0.0517 7 C 1.8076 1.1695 -1.3668 C.3 1 UNL11111111 -0.1147 8 C 0.2021 1.9227 0.2603 C.3 1 UNL11111111 -0.1138 9 C 2.9801 1.5653 -0.4505 C.3 1 UNL11111111 -0.2171 10 C 1.3293 2.3551 1.2176 C.3 1 UNL11111111 -0.2112 11 C 0.1070 -1.3337 -1.7766 C.3 1 UNL11111111 -0.3109 12 C -1.5955 -0.1847 -0.3959 C.ar 1 UNL11111111 -0.0245 13 C 3.6837 3.0864 1.3633 C.3 1 UNL11111111 -0.3815 14 C 1.2417 -1.8940 -0.9831 C.ar 1 UNL11111111 0.0370 15 C -1.5709 -0.9912 0.7412 C.ar 1 UNL11111111 -0.0812 16 C -2.7968 0.4127 -0.7963 C.ar 1 UNL11111111 -0.1833 17 C 1.2006 -2.0401 0.4020 C.ar 1 UNL11111111 -0.0685 18 C 2.4067 -2.2603 -1.6724 C.ar 1 UNL11111111 -0.1771 19 C -2.7458 -1.2101 1.4760 C.ar 1 UNL11111111 -0.1268 20 C -3.9389 0.1888 -0.0460 C.ar 1 UNL11111111 0.0221 21 C 2.3292 -2.4978 1.0951 C.ar 1 UNL11111111 -0.1495 22 C -3.9404 -0.6140 1.0887 C.ar 1 UNL11111111 -0.1679 23 C 3.5204 -2.7305 -0.9883 C.ar 1 UNL11111111 -0.1451 24 C 3.4842 -2.8396 0.4021 C.ar 1 UNL11111111 -0.1573 25 H -0.6720 0.6675 -2.1572 H 1 UNL11111111 0.1349 26 H 1.5361 2.0375 -2.0148 H 1 UNL11111111 0.1594 27 H 2.1181 0.3340 -2.0260 H 1 UNL11111111 0.1441 28 H -0.6979 1.6601 0.8543 H 1 UNL11111111 0.1486 29 H -0.0674 2.7755 -0.4070 H 1 UNL11111111 0.1578 30 H 3.2724 0.7157 0.1964 H 1 UNL11111111 0.1529 31 H 3.8507 1.8686 -1.0657 H 1 UNL11111111 0.1610 32 H 0.9986 3.2369 1.8041 H 1 UNL11111111 0.1626 33 H 1.5848 1.5315 1.9123 H 1 UNL11111111 0.1531 34 H 0.3853 -1.2355 -2.8468 H 1 UNL11111111 0.1562 35 H -0.7447 -2.0495 -1.7786 H 1 UNL11111111 0.1681 36 H 3.9469 2.2371 2.0013 H 1 UNL11111111 0.1438 37 H 4.5636 3.4101 0.7842 H 1 UNL11111111 0.1718 38 H 3.3886 3.9480 1.9835 H 1 UNL11111111 0.1714 39 H -2.8286 1.0472 -1.6840 H 1 UNL11111111 0.1792 40 H 2.4419 -2.1726 -2.7574 H 1 UNL11111111 0.1541 41 H -2.7453 -1.8538 2.3608 H 1 UNL11111111 0.1721 42 H 2.3229 -2.5922 2.1832 H 1 UNL11111111 0.1614 43 H -4.8520 -0.7792 1.6625 H 1 UNL11111111 0.1729 44 H 4.4193 -3.0094 -1.5337 H 1 UNL11111111 0.1503 45 H 4.3579 -3.1943 0.9438 H 1 UNL11111111 0.1496 @BOND 1 34 11 1 2 40 18 1 3 25 6 1 4 27 7 1 5 26 7 1 6 35 11 1 7 11 6 1 8 11 14 1 9 39 16 1 10 18 23 ar 11 18 14 ar 12 44 23 1 13 7 4 1 14 7 9 1 15 6 4 1 16 6 12 1 17 31 9 1 18 23 24 ar 19 14 17 ar 20 16 12 ar 21 16 20 ar 22 1 20 1 23 4 8 1 24 9 30 1 25 9 5 1 26 29 8 1 27 12 15 ar 28 3 5 1 29 20 22 ar 30 8 28 1 31 8 10 1 32 17 21 ar 33 17 2 1 34 24 45 1 35 24 21 ar 36 5 10 1 37 5 13 1 38 15 19 ar 39 15 2 1 40 37 13 1 41 22 19 ar 42 22 43 1 43 21 42 1 44 10 32 1 45 10 33 1 46 13 38 1 47 13 36 1 48 19 41 1