@MOLECULE (-)-ecgonine methyl ester 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.4522 -2.7463 -0.0803 O.3 1 UNL11111111 -0.5742 2 O 2.1978 0.9472 -0.6035 O.3 1 UNL11111111 -0.4137 3 O 2.0890 -0.8031 0.7955 O.2 1 UNL11111111 -0.5384 4 N -0.8226 1.0584 0.6187 N.3 1 UNL11111111 -0.4271 5 C -0.5679 0.8140 -0.8285 C.3 1 UNL11111111 0.0561 6 C -1.8662 0.0387 0.9285 C.3 1 UNL11111111 0.0578 7 C 0.3367 -0.4480 -0.8755 C.3 1 UNL11111111 -0.2778 8 C -1.9545 0.5236 -1.4737 C.3 1 UNL11111111 -0.3132 9 C -2.8242 0.0211 -0.3019 C.3 1 UNL11111111 -0.3152 10 C -1.1113 -1.3000 1.0585 C.3 1 UNL11111111 -0.3524 11 C -0.4185 -1.6660 -0.2667 C.3 1 UNL11111111 0.1949 12 C -1.2455 2.4384 0.9086 C.3 1 UNL11111111 -0.2728 13 C 1.5984 -0.1636 -0.1038 C.2 1 UNL11111111 0.6426 14 C 3.3812 1.3702 0.0673 C.3 1 UNL11111111 -0.1660 15 H -0.0536 1.6750 -1.3040 H 1 UNL11111111 0.1489 16 H -2.3979 0.2798 1.8702 H 1 UNL11111111 0.1345 17 H 0.6090 -0.6807 -1.9329 H 1 UNL11111111 0.1785 18 H -1.8864 -0.2105 -2.2880 H 1 UNL11111111 0.1470 19 H -2.3719 1.4393 -1.9195 H 1 UNL11111111 0.1408 20 H -3.6886 0.6787 -0.1327 H 1 UNL11111111 0.1366 21 H -3.2304 -0.9828 -0.4846 H 1 UNL11111111 0.1472 22 H -0.3476 -1.2133 1.8604 H 1 UNL11111111 0.1754 23 H -1.7920 -2.1097 1.3682 H 1 UNL11111111 0.1527 24 H -1.1446 -2.0725 -1.0084 H 1 UNL11111111 0.1411 25 H -1.4012 2.5383 1.9966 H 1 UNL11111111 0.1492 26 H -2.1624 2.7572 0.3917 H 1 UNL11111111 0.1226 27 H -0.4288 3.1275 0.6332 H 1 UNL11111111 0.1484 28 H 1.1957 -2.4962 0.5187 H 1 UNL11111111 0.3495 29 H 4.1433 0.5849 0.0224 H 1 UNL11111111 0.1414 30 H 3.1504 1.6195 1.1090 H 1 UNL11111111 0.1428 31 H 3.6824 2.2577 -0.4999 H 1 UNL11111111 0.1428 @BOND 1 18 8 1 2 17 7 1 3 19 8 1 4 8 5 1 5 8 9 1 6 15 5 1 7 24 11 1 8 7 5 1 9 7 11 1 10 7 13 1 11 5 4 1 12 2 13 1 13 2 14 1 14 31 14 1 15 21 9 1 16 9 20 1 17 9 6 1 18 11 1 1 19 11 10 1 20 13 3 2 21 1 28 1 22 29 14 1 23 14 30 1 24 26 12 1 25 4 12 1 26 4 6 1 27 27 12 1 28 12 25 1 29 6 10 1 30 6 16 1 31 10 23 1 32 10 22 1