@MOLECULE ceratamine a 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 BR -3.4521 -2.2655 0.0581 Br 1 UNL111111111 -0.0333 2 BR -1.7770 3.1692 0.1366 Br 1 UNL111111111 -0.0390 3 O 1.5993 -3.2650 -1.2513 O.2 1 UNL111111111 -0.4959 4 O -3.6012 0.7414 0.5865 O.3 1 UNL111111111 -0.3155 5 N 2.9367 -3.0577 0.5031 N.ar 1 UNL111111111 -0.3982 6 N 2.8499 1.3005 -0.6961 N.ar 1 UNL111111111 -0.5949 7 N 4.3608 1.1115 1.0907 N.ar 1 UNL111111111 -0.5166 8 N 3.8952 3.2952 0.1789 N.pl3 1 UNL111111111 -0.4322 9 C 2.2105 -1.0399 -0.8924 C.ar 1 UNL111111111 -0.1740 10 C 1.2291 -0.6900 -1.9841 C.3 1 UNL111111111 -0.2392 11 C 2.9180 -0.0451 -0.3168 C.ar 1 UNL111111111 0.1733 12 C -0.0660 -0.3126 -1.3272 C.ar 1 UNL111111111 0.0150 13 C 2.2282 -2.4619 -0.5853 C.ar 1 UNL111111111 0.5881 14 C 3.9104 -0.1112 0.8419 C.ar 1 UNL111111111 0.2588 15 C 4.2792 -1.2639 1.5611 C.ar 1 UNL111111111 -0.3829 16 C 3.8259 -2.5387 1.4004 C.ar 1 UNL111111111 0.1676 17 C -0.2992 1.0225 -0.9849 C.ar 1 UNL111111111 -0.1327 18 C -1.0073 -1.2976 -1.0179 C.ar 1 UNL111111111 -0.1461 19 C 3.6890 1.9682 0.1432 C.ar 1 UNL111111111 0.5103 20 C 2.6633 -4.5102 0.6320 C.3 1 UNL111111111 -0.2403 21 C -2.1684 -0.9393 -0.3466 C.ar 1 UNL111111111 -0.0817 22 C -1.4646 1.3597 -0.3129 C.ar 1 UNL111111111 -0.0807 23 C -2.4062 0.3855 0.0220 C.ar 1 UNL111111111 0.1690 24 C 3.2404 4.1739 -0.7895 C.3 1 UNL111111111 -0.2281 25 C -3.5748 0.7212 2.0136 C.3 1 UNL111111111 -0.1976 26 H 1.0924 -1.5331 -2.6981 H 1 UNL111111111 0.1801 27 H 1.6246 0.1505 -2.6029 H 1 UNL111111111 0.1842 28 H 5.0166 -1.0833 2.3610 H 1 UNL111111111 0.2063 29 H 4.2354 -3.2943 2.1088 H 1 UNL111111111 0.1670 30 H 0.4567 1.7761 -1.2346 H 1 UNL111111111 0.1969 31 H -0.8088 -2.3363 -1.3007 H 1 UNL111111111 0.1896 32 H 1.5721 -4.6830 0.7210 H 1 UNL111111111 0.1741 33 H 3.1569 -4.9500 1.5090 H 1 UNL111111111 0.1421 34 H 3.0042 -5.0443 -0.2758 H 1 UNL111111111 0.1688 35 H 4.5768 3.6852 0.8134 H 1 UNL111111111 0.3300 36 H 3.8511 4.2807 -1.7050 H 1 UNL111111111 0.1507 37 H 3.0734 5.1689 -0.3438 H 1 UNL111111111 0.1501 38 H 2.2548 3.7622 -1.0962 H 1 UNL111111111 0.1853 39 H -4.5963 1.0349 2.2646 H 1 UNL111111111 0.1530 40 H -2.8445 1.4342 2.4057 H 1 UNL111111111 0.1347 41 H -3.3767 -0.2858 2.3902 H 1 UNL111111111 0.1340 @BOND 1 1 21 1 2 2 22 1 3 3 13 2 4 4 23 1 5 4 25 1 6 5 13 ar 7 5 16 ar 8 5 20 1 9 6 11 ar 10 6 19 ar 11 7 14 ar 12 7 19 ar 13 8 19 1 14 8 24 1 15 8 35 1 16 9 10 1 17 9 11 ar 18 9 13 ar 19 10 12 1 20 10 26 1 21 10 27 1 22 11 14 ar 23 12 17 ar 24 12 18 ar 25 14 15 ar 26 15 16 ar 27 15 28 1 28 16 29 1 29 17 22 ar 30 17 30 1 31 18 21 ar 32 18 31 1 33 20 32 1 34 20 33 1 35 20 34 1 36 21 23 ar 37 22 23 ar 38 24 36 1 39 24 37 1 40 24 38 1 41 25 39 1 42 25 40 1 43 25 41 1