@MOLECULE benzoylecgonine 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.6155 0.5952 0.4720 O.3 1 UNL11111111 -0.4158 2 O 1.2723 -2.3161 -1.5989 O.3 1 UNL11111111 -0.5857 3 O 0.0930 -1.9583 0.2490 O.2 1 UNL11111111 -0.4994 4 O -1.2358 1.5057 -1.4841 O.2 1 UNL11111111 -0.5207 5 N 3.2042 -0.5637 0.5653 N.3 1 UNL11111111 -0.4238 6 C 2.8508 -0.1155 -0.8107 C.3 1 UNL11111111 0.0595 7 C 2.9725 0.6719 1.3667 C.3 1 UNL11111111 0.0547 8 C 1.2958 -0.1057 -0.8558 C.3 1 UNL11111111 -0.2567 9 C 3.4079 1.3301 -0.9545 C.3 1 UNL11111111 -0.3162 10 C 3.4998 1.8523 0.4949 C.3 1 UNL11111111 -0.3185 11 C 1.4426 0.7611 1.5543 C.3 1 UNL11111111 -0.3232 12 C 0.7521 0.8935 0.1899 C.3 1 UNL11111111 0.1591 13 C 4.5767 -1.0846 0.6710 C.3 1 UNL11111111 -0.2734 14 C 0.8054 -1.5041 -0.6029 C.2 1 UNL11111111 0.6760 15 C -1.5317 0.9065 -0.4791 C.2 1 UNL11111111 0.6077 16 C -2.8590 0.4084 -0.0833 C.ar 1 UNL11111111 -0.1472 17 C -3.9931 1.0556 -0.5777 C.ar 1 UNL11111111 -0.0823 18 C -2.9742 -0.7041 0.7516 C.ar 1 UNL11111111 -0.0671 19 C -5.2553 0.5889 -0.2220 C.ar 1 UNL11111111 -0.1823 20 C -4.2412 -1.1667 1.1005 C.ar 1 UNL11111111 -0.1804 21 C -5.3773 -0.5197 0.6168 C.ar 1 UNL11111111 -0.1008 22 H 3.2515 -0.8059 -1.5827 H 1 UNL11111111 0.1549 23 H 3.4806 0.6173 2.3497 H 1 UNL11111111 0.1345 24 H 0.9550 0.2104 -1.8776 H 1 UNL11111111 0.1953 25 H 2.7650 1.9602 -1.5856 H 1 UNL11111111 0.1514 26 H 4.3950 1.3177 -1.4406 H 1 UNL11111111 0.1418 27 H 4.5355 2.1041 0.7658 H 1 UNL11111111 0.1377 28 H 2.9109 2.7668 0.6472 H 1 UNL11111111 0.1470 29 H 1.0782 -0.1642 2.0571 H 1 UNL11111111 0.1891 30 H 1.1708 1.6002 2.2143 H 1 UNL11111111 0.1497 31 H 0.8120 1.9334 -0.2059 H 1 UNL11111111 0.1442 32 H 4.7616 -1.3886 1.7154 H 1 UNL11111111 0.1482 33 H 5.3624 -0.3777 0.3668 H 1 UNL11111111 0.1223 34 H 4.6609 -1.9932 0.0497 H 1 UNL11111111 0.1506 35 H 1.0074 -3.2593 -1.4927 H 1 UNL11111111 0.3537 36 H -3.8833 1.9155 -1.2412 H 1 UNL11111111 0.1663 37 H -2.0733 -1.2106 1.1204 H 1 UNL11111111 0.1917 38 H -6.1457 1.0861 -0.6003 H 1 UNL11111111 0.1542 39 H -4.3408 -2.0345 1.7497 H 1 UNL11111111 0.1568 40 H -6.3665 -0.8827 0.8926 H 1 UNL11111111 0.1473 @BOND 1 24 8 1 2 2 35 1 3 2 14 1 4 25 9 1 5 22 6 1 6 4 15 2 7 26 9 1 8 36 17 1 9 9 6 1 10 9 10 1 11 8 6 1 12 8 14 1 13 8 12 1 14 6 5 1 15 14 3 2 16 38 19 1 17 17 19 ar 18 17 16 ar 19 15 16 1 20 15 1 1 21 19 21 ar 22 31 12 1 23 16 18 ar 24 34 13 1 25 12 1 1 26 12 11 1 27 33 13 1 28 10 28 1 29 10 27 1 30 10 7 1 31 5 13 1 32 5 7 1 33 21 40 1 34 21 20 ar 35 13 32 1 36 18 20 ar 37 18 37 1 38 20 39 1 39 7 11 1 40 7 23 1 41 11 29 1 42 11 30 1