@MOLECULE **** 40 42 1 0 0 SMALL USER_CHARGES @ATOM 1 C 2.9713 2.0739 -3.2764 C.3 1 **** 0.0000 2 N 1.9682 2.0472 -2.2463 N.3 1 **** 0.0000 3 C 2.5430 2.6244 -1.0613 C.3 1 **** 0.0000 4 C 1.6707 0.6694 -1.9615 C.3 1 **** 0.0000 5 C 0.6091 0.5933 -0.8721 C.3 1 **** 0.0000 6 C 0.2940 -0.8658 -0.5704 C.3 1 **** 0.0000 7 N -0.7307 -0.9393 0.4811 N.3 1 **** 0.0000 8 C -1.1369 -2.2255 0.8791 C.ar 1 **** 0.0000 9 C -0.5934 -3.3408 0.2203 C.ar 1 **** 0.0000 10 C -0.9316 -4.6397 0.6047 C.ar 1 **** 0.0000 11 C -1.8081 -4.8422 1.6649 C.ar 1 **** 0.0000 12 C -2.3399 -3.7455 2.3432 C.ar 1 **** 0.0000 13 C -2.0053 -2.4363 1.9634 C.ar 1 **** 0.0000 14 S -2.7263 -1.0985 2.8999 S.3 1 **** 0.0000 15 C -2.0815 0.3524 2.0840 C.ar 1 **** 0.0000 16 C -1.2056 0.2837 0.9875 C.ar 1 **** 0.0000 17 C -0.7254 1.4795 0.4287 C.ar 1 **** 0.0000 18 C -1.1329 2.7201 0.9230 C.ar 1 **** 0.0000 19 C -2.0166 2.7823 1.9946 C.ar 1 **** 0.0000 20 C -2.4862 1.6038 2.5744 C.ar 1 **** 0.0000 21 Cl -0.5430 4.1678 0.2081 Cl 1 **** 0.0000 22 H 2.5567 1.6325 -4.2102 H 1 **** 0.0000 23 H 3.2773 3.1267 -3.4683 H 1 **** 0.0000 24 H 3.8558 1.4835 -2.9481 H 1 **** 0.0000 25 H 1.7895 2.6187 -0.2422 H 1 **** 0.0000 26 H 2.8527 3.6724 -1.2724 H 1 **** 0.0000 27 H 3.4312 2.0292 -0.7522 H 1 **** 0.0000 28 H 1.2917 0.1740 -2.8833 H 1 **** 0.0000 29 H 2.5947 0.1544 -1.6155 H 1 **** 0.0000 30 H 0.9881 1.0888 0.0497 H 1 **** 0.0000 31 H -0.3149 1.1084 -1.2180 H 1 **** 0.0000 32 H -0.0850 -1.3613 -1.4922 H 1 **** 0.0000 33 H 1.2180 -1.3809 -0.2244 H 1 **** 0.0000 34 H 0.1098 -3.1884 -0.6117 H 1 **** 0.0000 35 H -0.5054 -5.5013 0.0699 H 1 **** 0.0000 36 H -2.0811 -5.8638 1.9678 H 1 **** 0.0000 37 H -3.0292 -3.9083 3.1848 H 1 **** 0.0000 38 H -0.0169 1.4380 -0.4118 H 1 **** 0.0000 39 H -2.3443 3.7576 2.3837 H 1 **** 0.0000 40 H -3.1814 1.6556 3.4254 H 1 **** 0.0000 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 3 25 1 8 3 26 1 9 3 27 1 10 4 5 1 11 4 28 1 12 4 29 1 13 5 6 1 14 5 30 1 15 5 31 1 16 6 7 1 17 6 32 1 18 6 33 1 19 7 8 1 20 7 16 1 21 8 9 1 22 8 13 2 23 9 10 2 24 9 34 1 25 10 11 1 26 10 35 1 27 11 12 2 28 11 36 1 29 12 13 1 30 12 37 1 31 13 14 1 32 14 15 1 33 15 16 2 34 15 20 1 35 16 17 1 36 17 18 2 37 17 38 1 38 18 19 1 39 18 21 1 40 19 20 2 41 19 39 1 42 20 40 1