@MOLECULE ajmalicine 50 54 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.5686 -1.0936 0.8989 O.2 1 UNL11111111 -0.3333 2 O -2.2763 2.6100 -0.7610 O.3 1 UNL11111111 -0.4092 3 O -3.5444 3.0019 1.0525 O.2 1 UNL11111111 -0.5237 4 N 0.1131 -1.9895 0.0193 N.3 1 UNL11111111 -0.4251 5 N 2.2557 1.0490 -0.4572 N.ar 1 UNL11111111 -0.3893 6 C -2.2492 -1.5323 0.3304 C.3 1 UNL11111111 -0.1901 7 C -2.0962 -0.1131 -0.2612 C.3 1 UNL11111111 -0.0536 8 C 0.3320 -0.6378 -0.5818 C.3 1 UNL11111111 0.0489 9 C -0.6666 0.3546 0.0548 C.3 1 UNL11111111 -0.2953 10 C -1.2404 -2.4872 -0.3279 C.3 1 UNL11111111 -0.1155 11 C -3.6965 -2.0086 0.2038 C.3 1 UNL11111111 0.1190 12 C 1.7452 -0.2444 -0.3101 C.ar 1 UNL11111111 0.0609 13 C 1.1691 -2.9515 -0.3842 C.3 1 UNL11111111 -0.1042 14 C 2.7593 -1.1156 0.0547 C.ar 1 UNL11111111 -0.1053 15 C 2.5062 -2.5500 0.2887 C.3 1 UNL11111111 -0.2499 16 C -3.1625 0.7549 0.3249 C.2 1 UNL11111111 -0.3429 17 C 3.9651 -0.3502 0.1678 C.ar 1 UNL11111111 -0.0775 18 C -4.2071 -2.1480 -1.2227 C.3 1 UNL11111111 -0.4889 19 C -4.2760 0.2122 0.8645 C.2 1 UNL11111111 0.2017 20 C 3.6163 1.0069 -0.1460 C.ar 1 UNL11111111 0.1120 21 C -3.0374 2.2072 0.2974 C.2 1 UNL11111111 0.6287 22 C 5.2891 -0.6536 0.4963 C.ar 1 UNL11111111 -0.1054 23 C 4.5641 2.0377 -0.1306 C.ar 1 UNL11111111 -0.2140 24 C 6.2211 0.3659 0.5104 C.ar 1 UNL11111111 -0.1964 25 C 5.8627 1.6972 0.2008 C.ar 1 UNL11111111 -0.1172 26 C -2.1054 4.0154 -0.9025 C.3 1 UNL11111111 -0.1709 27 H -1.9991 -1.4785 1.4268 H 1 UNL11111111 0.1810 28 H -2.2254 -0.1374 -1.3742 H 1 UNL11111111 0.1479 29 H 0.1711 -0.6563 -1.6962 H 1 UNL11111111 0.1297 30 H -0.5054 0.4023 1.1500 H 1 UNL11111111 0.1711 31 H -0.4899 1.3729 -0.3355 H 1 UNL11111111 0.1526 32 H -1.3551 -3.5106 0.0902 H 1 UNL11111111 0.1390 33 H -1.4132 -2.5561 -1.4225 H 1 UNL11111111 0.1171 34 H -3.8748 -2.9404 0.7919 H 1 UNL11111111 0.1429 35 H 1.3046 -3.0046 -1.4849 H 1 UNL11111111 0.1172 36 H 0.8758 -3.9642 -0.0359 H 1 UNL11111111 0.1344 37 H 3.3294 -3.1809 -0.0959 H 1 UNL11111111 0.1451 38 H 2.4435 -2.7444 1.3832 H 1 UNL11111111 0.1642 39 H 1.7184 1.8639 -0.6344 H 1 UNL11111111 0.3161 40 H -5.2785 -2.3883 -1.2312 H 1 UNL11111111 0.1627 41 H -4.0852 -1.2202 -1.7970 H 1 UNL11111111 0.1653 42 H -3.6843 -2.9457 -1.7621 H 1 UNL11111111 0.1543 43 H -5.0934 0.7485 1.3543 H 1 UNL11111111 0.1783 44 H 5.5665 -1.6767 0.7354 H 1 UNL11111111 0.1502 45 H 4.2863 3.0575 -0.3686 H 1 UNL11111111 0.1546 46 H 7.2573 0.1532 0.7633 H 1 UNL11111111 0.1480 47 H 6.6338 2.4655 0.2270 H 1 UNL11111111 0.1456 48 H -3.0753 4.5114 -1.0125 H 1 UNL11111111 0.1388 49 H -1.5110 4.1006 -1.8181 H 1 UNL11111111 0.1411 50 H -1.5723 4.4121 -0.0314 H 1 UNL11111111 0.1392 @BOND 1 49 26 1 2 41 18 1 3 42 18 1 4 29 8 1 5 35 13 1 6 33 10 1 7 28 7 1 8 40 18 1 9 18 11 1 10 48 26 1 11 26 2 1 12 26 50 1 13 2 21 1 14 39 5 1 15 8 12 1 16 8 4 1 17 8 9 1 18 5 12 ar 19 5 20 ar 20 13 36 1 21 13 4 1 22 13 15 1 23 45 23 1 24 31 9 1 25 10 4 1 26 10 32 1 27 10 6 1 28 12 14 ar 29 7 9 1 30 7 16 1 31 7 6 1 32 20 23 ar 33 20 17 ar 34 23 25 ar 35 37 15 1 36 9 30 1 37 14 17 ar 38 14 15 1 39 17 22 ar 40 25 47 1 41 25 24 ar 42 11 6 1 43 11 34 1 44 11 1 1 45 15 38 1 46 21 16 1 47 21 3 2 48 16 19 2 49 6 27 1 50 22 24 ar 51 22 44 1 52 24 46 1 53 19 1 1 54 19 43 1