@MOLECULE irdabisant 46 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.8227 2.3862 0.0309 O.3 1 UNL1 -0.3550 2 O 6.9066 -1.5378 -0.0374 O.2 1 UNL1 -0.4909 3 N -3.9411 -0.5012 -0.1119 N.3 1 UNL1 -0.4578 4 N 3.4686 -1.0695 -0.4565 N.ar 1 UNL1 -0.1358 5 N 4.6987 -1.5915 -0.4547 N.ar 1 UNL1 -0.3581 6 C -3.1829 -1.6191 0.5238 C.3 1 UNL1 0.0792 7 C -4.1432 -2.8342 0.6595 C.3 1 UNL1 -0.3061 8 C -5.2541 -1.0400 -0.5410 C.3 1 UNL1 -0.1016 9 C -5.5373 -2.3071 0.2928 C.3 1 UNL1 -0.3013 10 C -4.0584 0.6870 0.7616 C.3 1 UNL1 -0.1085 11 C -1.9829 -1.9422 -0.3746 C.3 1 UNL1 -0.4604 12 C -4.1171 1.9471 -0.1273 C.3 1 UNL1 -0.2960 13 C -2.8293 2.0754 -0.9424 C.3 1 UNL1 -0.0306 14 C -0.6179 1.7847 -0.0697 C.ar 1 UNL1 0.2915 15 C 0.1375 1.8645 1.1153 C.ar 1 UNL1 -0.2625 16 C -0.1106 1.1705 -1.2173 C.ar 1 UNL1 -0.3084 17 C 1.9355 0.7069 -0.0105 C.ar 1 UNL1 -0.1032 18 C 1.4109 1.3217 1.1351 C.ar 1 UNL1 -0.0737 19 C 1.1699 0.6280 -1.1757 C.ar 1 UNL1 -0.0425 20 C 3.2929 0.1529 0.0196 C.ar 1 UNL1 0.0347 21 C 4.3875 0.9397 0.5413 C.ar 1 UNL1 -0.0890 22 C 5.6327 0.4114 0.5434 C.ar 1 UNL1 -0.2682 23 C 5.8597 -0.9313 0.0280 C.ar 1 UNL1 0.5274 24 H -2.8083 -1.3266 1.5344 H 1 UNL1 0.1198 25 H -4.1165 -3.2506 1.6765 H 1 UNL1 0.1376 26 H -3.8422 -3.6502 -0.0172 H 1 UNL1 0.1464 27 H -5.1555 -1.2965 -1.6187 H 1 UNL1 0.1407 28 H -6.0621 -0.2932 -0.4583 H 1 UNL1 0.1256 29 H -6.1239 -3.0457 -0.2713 H 1 UNL1 0.1399 30 H -6.1222 -2.0648 1.1945 H 1 UNL1 0.1368 31 H -4.9397 0.6496 1.4336 H 1 UNL1 0.1166 32 H -3.1606 0.7606 1.4173 H 1 UNL1 0.1476 33 H -1.3958 -2.7733 0.0258 H 1 UNL1 0.1449 34 H -1.3183 -1.0712 -0.4621 H 1 UNL1 0.1603 35 H -2.3034 -2.1977 -1.3906 H 1 UNL1 0.1528 36 H -4.9829 1.8975 -0.8129 H 1 UNL1 0.1490 37 H -4.2598 2.8409 0.5090 H 1 UNL1 0.1503 38 H -2.8434 2.9278 -1.6410 H 1 UNL1 0.1261 39 H -2.6154 1.1332 -1.4820 H 1 UNL1 0.1578 40 H -0.2905 2.3439 1.9914 H 1 UNL1 0.1731 41 H -0.6932 1.1168 -2.1311 H 1 UNL1 0.1691 42 H 2.0034 1.3621 2.0493 H 1 UNL1 0.1530 43 H 1.5794 0.1354 -2.0600 H 1 UNL1 0.1614 44 H 4.1760 1.9446 0.9092 H 1 UNL1 0.1746 45 H 6.5114 0.9376 0.9137 H 1 UNL1 0.1911 46 H 4.7496 -2.5387 -0.8345 H 1 UNL1 0.3425 @BOND 1 41 16 1 2 43 19 1 3 38 13 1 4 27 8 1 5 39 13 1 6 35 11 1 7 16 19 ar 8 16 14 ar 9 19 17 ar 10 13 12 1 11 13 1 1 12 46 5 1 13 36 12 1 14 8 28 1 15 8 3 1 16 8 9 1 17 34 11 1 18 4 5 ar 19 4 20 ar 20 5 23 ar 21 11 33 1 22 11 6 1 23 29 9 1 24 12 37 1 25 12 10 1 26 3 6 1 27 3 10 1 28 14 1 1 29 14 15 ar 30 2 23 2 31 26 7 1 32 17 20 1 33 17 18 ar 34 20 21 ar 35 23 22 ar 36 9 7 1 37 9 30 1 38 6 7 1 39 6 24 1 40 21 22 ar 41 21 44 1 42 22 45 1 43 7 25 1 44 10 32 1 45 10 31 1 46 15 18 ar 47 15 40 1 48 18 42 1