@MOLECULE lefradafiban 57 59 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6914 3.1871 -0.4342 O.3 1 UNL11 -0.3465 2 O 4.5815 -1.7740 0.2112 O.2 1 UNL11 -0.4973 3 O 7.9904 -2.8239 0.7469 O.3 1 UNL11 -0.3981 4 O 7.8871 -2.0909 -1.3803 O.2 1 UNL11 -0.5059 5 O -8.7099 -1.7027 -1.5801 O.3 1 UNL11 -0.3141 6 O -9.0177 -1.5323 0.6596 O.2 1 UNL11 -0.6278 7 N 3.9586 0.4040 0.4548 N.am 1 UNL11 -0.6294 8 N -6.8914 -0.4916 1.9909 N.pl3 1 UNL11 -0.6319 9 N -7.0200 -0.8630 -0.3642 N.am 1 UNL11 -0.6211 10 C 6.1785 0.0264 -0.2991 C.3 1 UNL11 -0.1774 11 C 4.4992 1.7531 0.2649 C.3 1 UNL11 0.0610 12 C 6.0137 1.5327 -0.0101 C.3 1 UNL11 -0.3024 13 C 4.8544 -0.6025 0.1385 C.2 1 UNL11 0.5764 14 C 7.3500 -0.5953 0.4550 C.3 1 UNL11 -0.3504 15 C 3.8163 2.4724 -0.9177 C.3 1 UNL11 -0.0870 16 C 7.7497 -1.8889 -0.2023 C.2 1 UNL11 0.6102 17 C 1.4943 2.5508 -0.3171 C.ar 1 UNL11 0.2528 18 C 0.5409 3.3366 0.3520 C.ar 1 UNL11 -0.2462 19 C 1.1850 1.2849 -0.8096 C.ar 1 UNL11 -0.3029 20 C -1.0662 1.5609 0.0333 C.ar 1 UNL11 -0.1023 21 C -0.7399 2.8339 0.5174 C.ar 1 UNL11 -0.0830 22 C -0.1060 0.7932 -0.6239 C.ar 1 UNL11 -0.0707 23 C 8.2980 -4.1313 0.2700 C.3 1 UNL11 -0.1693 24 C -2.4270 1.0406 0.2129 C.ar 1 UNL11 0.0350 25 C -2.6730 0.0408 1.1585 C.ar 1 UNL11 -0.1683 26 C -3.4700 1.5415 -0.5694 C.ar 1 UNL11 -0.1725 27 C -5.0042 0.0600 0.5514 C.ar 1 UNL11 -0.0858 28 C -3.9630 -0.4505 1.3293 C.ar 1 UNL11 -0.1205 29 C -4.7598 1.0441 -0.4079 C.ar 1 UNL11 -0.0733 30 C -6.3834 -0.4650 0.7178 C.2 1 UNL11 0.4906 31 C -8.3125 -1.3781 -0.3248 C.2 1 UNL11 0.7255 32 C -10.0251 -2.2574 -1.6437 C.3 1 UNL11 -0.1904 33 H 6.3020 -0.1476 -1.4005 H 1 UNL11 0.1911 34 H 4.3400 2.3582 1.1944 H 1 UNL11 0.1568 35 H 6.3789 2.1448 -0.8490 H 1 UNL11 0.1548 36 H 6.6047 1.8423 0.8692 H 1 UNL11 0.1565 37 H 3.0168 0.2559 0.7622 H 1 UNL11 0.3337 38 H 7.0975 -0.7573 1.5268 H 1 UNL11 0.1883 39 H 8.2293 0.0851 0.4509 H 1 UNL11 0.1785 40 H 3.5613 1.7945 -1.7478 H 1 UNL11 0.1494 41 H 4.4414 3.3000 -1.3098 H 1 UNL11 0.1553 42 H 0.8171 4.3210 0.7216 H 1 UNL11 0.1730 43 H 1.9179 0.6852 -1.3428 H 1 UNL11 0.1742 44 H -1.4980 3.4286 1.0280 H 1 UNL11 0.1585 45 H -0.3673 -0.1973 -1.0019 H 1 UNL11 0.1651 46 H 7.4497 -4.5267 -0.3010 H 1 UNL11 0.1474 47 H 9.2003 -4.1097 -0.3489 H 1 UNL11 0.1381 48 H 8.4543 -4.6988 1.1943 H 1 UNL11 0.1465 49 H -1.8520 -0.3524 1.7565 H 1 UNL11 0.1636 50 H -3.2690 2.3109 -1.3137 H 1 UNL11 0.1641 51 H -4.1513 -1.2428 2.0532 H 1 UNL11 0.1584 52 H -5.5769 1.4054 -1.0378 H 1 UNL11 0.1757 53 H -7.8317 -0.8409 2.1460 H 1 UNL11 0.3472 54 H -6.3886 -0.1342 2.7740 H 1 UNL11 0.3104 55 H -10.0787 -3.1863 -1.0662 H 1 UNL11 0.1439 56 H -10.7645 -1.5385 -1.2753 H 1 UNL11 0.1429 57 H -10.1468 -2.4446 -2.7174 H 1 UNL11 0.1497 @BOND 1 1 15 1 2 1 17 1 3 2 13 2 4 3 16 1 5 3 23 1 6 4 16 2 7 5 31 1 8 5 32 1 9 6 31 2 10 7 11 1 11 7 13 am 12 7 37 1 13 8 30 1 14 8 53 1 15 8 54 1 16 9 30 2 17 9 31 1 18 10 12 1 19 10 13 1 20 10 14 1 21 10 33 1 22 11 12 1 23 11 15 1 24 11 34 1 25 12 35 1 26 12 36 1 27 14 16 1 28 14 38 1 29 14 39 1 30 15 40 1 31 15 41 1 32 17 18 ar 33 17 19 ar 34 18 21 ar 35 18 42 1 36 19 22 ar 37 19 43 1 38 20 21 ar 39 20 22 ar 40 20 24 1 41 21 44 1 42 22 45 1 43 23 46 1 44 23 47 1 45 23 48 1 46 24 25 ar 47 24 26 ar 48 25 28 ar 49 25 49 1 50 26 29 ar 51 26 50 1 52 27 28 ar 53 27 29 ar 54 27 30 1 55 28 51 1 56 29 52 1 57 32 55 1 58 32 56 1 59 32 57 1