@MOLECULE berlafenone 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8778 1.0971 -0.9723 O.3 1 UNL1111111111 -0.3609 2 O -0.4817 1.9778 1.7898 O.3 1 UNL1111111111 -0.5659 3 N 2.4152 1.1985 -0.3513 N.3 1 UNL1111111111 -0.5786 4 C 3.6995 0.4706 -0.1981 C.3 1 UNL1111111111 0.2865 5 C 1.3951 0.9017 0.6749 C.3 1 UNL1111111111 -0.1697 6 C 0.4724 2.1356 0.7550 C.3 1 UNL1111111111 0.1186 7 C 4.5639 0.8567 -1.4190 C.3 1 UNL1111111111 -0.4746 8 C 4.4027 0.9369 1.0899 C.3 1 UNL1111111111 -0.4677 9 C 3.5211 -1.0605 -0.1714 C.3 1 UNL1111111111 -0.5143 10 C -0.3633 2.3431 -0.5174 C.3 1 UNL1111111111 -0.0607 11 C -2.1345 0.7652 -0.5488 C.ar 1 UNL1111111111 0.2639 12 C -2.3059 -0.5659 -0.1380 C.ar 1 UNL1111111111 -0.1160 13 C -1.1679 -1.4821 -0.0471 C.ar 1 UNL1111111111 0.0216 14 C -3.2153 1.6455 -0.6326 C.ar 1 UNL1111111111 -0.2557 15 C -3.5888 -1.0006 0.1969 C.ar 1 UNL1111111111 -0.0980 16 C -4.4853 1.1872 -0.2959 C.ar 1 UNL1111111111 -0.0918 17 C -4.6741 -0.1309 0.1180 C.ar 1 UNL1111111111 -0.2030 18 C -0.4543 -1.8407 -1.1934 C.ar 1 UNL1111111111 -0.1489 19 C -0.8002 -2.0029 1.1980 C.ar 1 UNL1111111111 -0.1656 20 C 0.6138 -2.7290 -1.0945 C.ar 1 UNL1111111111 -0.1483 21 C 0.2762 -2.8803 1.2928 C.ar 1 UNL1111111111 -0.1476 22 C 0.9796 -3.2474 0.1467 C.ar 1 UNL1111111111 -0.1606 23 H 2.0170 1.0350 -1.2775 H 1 UNL1111111111 0.2644 24 H 0.7969 -0.0082 0.4410 H 1 UNL1111111111 0.1537 25 H 1.8698 0.7262 1.6611 H 1 UNL1111111111 0.1381 26 H 1.0613 3.0552 0.9829 H 1 UNL1111111111 0.1375 27 H 4.6745 1.9462 -1.4835 H 1 UNL1111111111 0.1584 28 H 5.5639 0.4216 -1.3457 H 1 UNL1111111111 0.1456 29 H 4.1185 0.5128 -2.3570 H 1 UNL1111111111 0.1444 30 H 3.9064 0.5608 1.9889 H 1 UNL1111111111 0.1423 31 H 4.4076 2.0327 1.1483 H 1 UNL1111111111 0.1600 32 H 5.4401 0.5922 1.1173 H 1 UNL1111111111 0.1434 33 H 2.9938 -1.4162 -1.0627 H 1 UNL1111111111 0.1520 34 H 4.4877 -1.5699 -0.1305 H 1 UNL1111111111 0.1508 35 H 2.9403 -1.3842 0.6988 H 1 UNL1111111111 0.1537 36 H 0.2733 2.6629 -1.3660 H 1 UNL1111111111 0.1516 37 H -1.1581 3.0881 -0.3423 H 1 UNL1111111111 0.1444 38 H -0.0942 1.5424 2.5705 H 1 UNL1111111111 0.3169 39 H -3.0698 2.6696 -0.9615 H 1 UNL1111111111 0.1614 40 H -3.7363 -2.0308 0.5209 H 1 UNL1111111111 0.1557 41 H -5.3367 1.8631 -0.3590 H 1 UNL1111111111 0.1461 42 H -5.6688 -0.4802 0.3798 H 1 UNL1111111111 0.1529 43 H -0.7384 -1.4223 -2.1581 H 1 UNL1111111111 0.1619 44 H -1.3576 -1.7162 2.0880 H 1 UNL1111111111 0.1580 45 H 1.1601 -3.0209 -1.9891 H 1 UNL1111111111 0.1487 46 H 0.5641 -3.2833 2.2611 H 1 UNL1111111111 0.1485 47 H 1.8120 -3.9435 0.2204 H 1 UNL1111111111 0.1470 @BOND 1 1 10 1 2 1 11 1 3 2 6 1 4 2 38 1 5 3 4 1 6 3 5 1 7 3 23 1 8 4 7 1 9 4 8 1 10 4 9 1 11 5 6 1 12 5 24 1 13 5 25 1 14 6 10 1 15 6 26 1 16 7 27 1 17 7 28 1 18 7 29 1 19 8 30 1 20 8 31 1 21 8 32 1 22 9 33 1 23 9 34 1 24 9 35 1 25 10 36 1 26 10 37 1 27 11 12 ar 28 11 14 ar 29 12 13 1 30 12 15 ar 31 13 18 ar 32 13 19 ar 33 14 16 ar 34 14 39 1 35 15 17 ar 36 15 40 1 37 16 17 ar 38 16 41 1 39 17 42 1 40 18 20 ar 41 18 43 1 42 19 21 ar 43 19 44 1 44 20 22 ar 45 20 45 1 46 21 22 ar 47 21 46 1 48 22 47 1