@MOLECULE aspernigrin a 29 30 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.9846 -1.8899 0.5289 O.2 1 UNL1 -0.5346 2 O 3.7147 2.1677 -0.0618 O.2 1 UNL1 -0.5895 3 N 0.0414 0.5348 -0.8594 N.ar 1 UNL1 -0.4059 4 N 4.6278 0.2496 0.6823 N.am 1 UNL1 -0.6607 5 C -1.5743 -1.3047 -1.0471 C.3 1 UNL1 -0.3252 6 C -0.1968 -0.8313 -0.6813 C.ar 1 UNL1 0.2329 7 C -2.6304 -0.5069 -0.3414 C.ar 1 UNL1 -0.0124 8 C 0.7808 -1.6511 -0.2245 C.ar 1 UNL1 -0.3851 9 C 2.2996 0.2845 -0.0951 C.ar 1 UNL1 -0.3837 10 C 2.1126 -1.1480 0.1106 C.ar 1 UNL1 0.5219 11 C 1.2740 1.0642 -0.5553 C.ar 1 UNL1 0.1638 12 C -3.5120 0.2938 -1.0678 C.ar 1 UNL1 -0.1866 13 C -2.7278 -0.5695 1.0506 C.ar 1 UNL1 -0.1606 14 C -4.4902 1.0301 -0.4017 C.ar 1 UNL1 -0.1339 15 C -3.7050 0.1688 1.7124 C.ar 1 UNL1 -0.1318 16 C -4.5873 0.9689 0.9869 C.ar 1 UNL1 -0.1487 17 C 3.5828 0.9729 0.1686 C.2 1 UNL1 0.6278 18 H -1.6927 -2.3856 -0.7942 H 1 UNL1 0.1873 19 H -1.7039 -1.2722 -2.1531 H 1 UNL1 0.1753 20 H 0.6286 -2.7182 -0.0825 H 1 UNL1 0.1930 21 H -0.7238 1.1365 -1.1428 H 1 UNL1 0.3245 22 H 1.3980 2.1522 -0.7103 H 1 UNL1 0.2000 23 H -3.4504 0.3381 -2.1527 H 1 UNL1 0.1525 24 H -2.0379 -1.1941 1.6183 H 1 UNL1 0.1643 25 H -5.1813 1.6517 -0.9685 H 1 UNL1 0.1534 26 H -3.7810 0.1197 2.7983 H 1 UNL1 0.1571 27 H -5.3533 1.5429 1.5060 H 1 UNL1 0.1554 28 H 5.5055 0.6912 0.8584 H 1 UNL1 0.3104 29 H 4.5375 -0.7385 0.8583 H 1 UNL1 0.3392 @BOND 1 19 5 1 2 23 12 1 3 21 3 1 4 12 14 ar 5 12 7 ar 6 5 18 1 7 5 6 1 8 5 7 1 9 25 14 1 10 3 6 ar 11 3 11 ar 12 22 11 1 13 6 8 ar 14 11 9 ar 15 14 16 ar 16 7 13 ar 17 8 20 1 18 8 10 ar 19 9 10 ar 20 9 17 1 21 2 17 2 22 10 1 2 23 17 4 am 24 4 29 1 25 4 28 1 26 16 27 1 27 16 15 ar 28 13 24 1 29 13 15 ar 30 15 26 1