@MOLECULE leucettamine a 46 50 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6588 -0.9272 -0.6324 O.3 1 UNL1111 -0.3419 2 O -4.1599 -3.2185 -0.3813 O.3 1 UNL1111 -0.3476 3 O 3.3235 -2.7877 0.2056 O.3 1 UNL1111 -0.3488 4 O 5.2100 -1.4202 0.5659 O.3 1 UNL1111 -0.3476 5 N -0.7834 2.9624 0.9207 N.ar 1 UNL1111 -0.2590 6 N -0.1291 3.2267 -1.2242 N.ar 1 UNL1111 -0.4542 7 N -0.9704 5.2204 -0.0237 N.pl3 1 UNL1111 -0.5908 8 C -0.3208 1.7190 0.4766 C.ar 1 UNL1111 -0.0255 9 C 0.0948 1.9107 -0.8491 C.ar 1 UNL1111 0.0777 10 C -0.2986 0.4908 1.2965 C.3 1 UNL1111 -0.2645 11 C 0.6913 0.9270 -1.7829 C.3 1 UNL1111 -0.2587 12 C -1.3101 -0.5247 0.8439 C.ar 1 UNL1111 0.0317 13 C 1.9259 0.3274 -1.1770 C.ar 1 UNL1111 0.0257 14 C -0.6612 3.8515 -0.1486 C.ar 1 UNL1111 0.3105 15 C -2.5345 -0.0931 0.2931 C.ar 1 UNL1111 -0.2136 16 C -1.3195 3.2568 2.2335 C.3 1 UNL1111 -0.2396 17 C -1.0197 -1.8786 0.9983 C.ar 1 UNL1111 -0.1867 18 C 1.9169 -1.0350 -0.8096 C.ar 1 UNL1111 -0.2152 19 C -3.4127 -1.0800 -0.0780 C.ar 1 UNL1111 0.1427 20 C 3.0468 1.1307 -0.9714 C.ar 1 UNL1111 -0.1698 21 C 3.0719 -1.5116 -0.2395 C.ar 1 UNL1111 0.1309 22 C -3.1122 -2.4541 0.0730 C.ar 1 UNL1111 0.1105 23 C 4.2032 -0.6932 -0.0255 C.ar 1 UNL1111 0.1081 24 C -1.9247 -2.8842 0.6111 C.ar 1 UNL1111 -0.1678 25 C 4.2220 0.6333 -0.3851 C.ar 1 UNL1111 -0.1745 26 C -5.1478 -2.2720 -0.8412 C.3 1 UNL1111 0.1585 27 C 4.6710 -2.7502 0.7272 C.3 1 UNL1111 0.1583 28 H -0.4651 0.7099 2.3754 H 1 UNL1111 0.1624 29 H 0.7327 0.0531 1.2536 H 1 UNL1111 0.1827 30 H 0.9381 1.4195 -2.7550 H 1 UNL1111 0.1836 31 H -0.0619 0.1472 -2.0421 H 1 UNL1111 0.1706 32 H -2.7588 0.9605 0.1594 H 1 UNL1111 0.1794 33 H -1.3483 4.3523 2.4010 H 1 UNL1111 0.1741 34 H -2.3439 2.8541 2.3447 H 1 UNL1111 0.1560 35 H -0.6876 2.8167 3.0278 H 1 UNL1111 0.1575 36 H -0.0655 -2.1813 1.4297 H 1 UNL1111 0.1652 37 H 1.0444 -1.6622 -0.9701 H 1 UNL1111 0.1835 38 H 3.0081 2.1812 -1.2667 H 1 UNL1111 0.1731 39 H -1.6896 -3.9353 0.7358 H 1 UNL1111 0.1707 40 H 5.0899 1.2640 -0.2271 H 1 UNL1111 0.1712 41 H -0.4681 5.7868 -0.7048 H 1 UNL1111 0.2911 42 H -1.9639 5.4120 -0.0787 H 1 UNL1111 0.2728 43 H -5.2743 -2.4181 -1.9232 H 1 UNL1111 0.1415 44 H -6.0469 -2.3991 -0.2237 H 1 UNL1111 0.1394 45 H 5.2814 -3.4382 0.1270 H 1 UNL1111 0.1393 46 H 4.6199 -2.9643 1.8031 H 1 UNL1111 0.1372 @BOND 1 1 19 1 2 1 26 1 3 2 22 1 4 2 26 1 5 3 21 1 6 3 27 1 7 4 23 1 8 4 27 1 9 5 8 ar 10 5 14 ar 11 5 16 1 12 6 9 ar 13 6 14 ar 14 7 14 1 15 7 41 1 16 7 42 1 17 8 9 ar 18 8 10 1 19 9 11 1 20 10 12 1 21 10 28 1 22 10 29 1 23 11 13 1 24 11 30 1 25 11 31 1 26 12 15 ar 27 12 17 ar 28 13 18 ar 29 13 20 ar 30 15 19 ar 31 15 32 1 32 16 33 1 33 16 34 1 34 16 35 1 35 17 24 ar 36 17 36 1 37 18 21 ar 38 18 37 1 39 19 22 ar 40 20 25 ar 41 20 38 1 42 21 23 ar 43 22 24 ar 44 23 25 ar 45 24 39 1 46 25 40 1 47 26 43 1 48 26 44 1 49 27 45 1 50 27 46 1