@MOLECULE akagerine 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5662 1.3763 2.1887 O.3 1 UNL1111111111 -0.5874 2 O 2.3453 0.9179 -2.7185 O.2 1 UNL1111111111 -0.4311 3 N -0.9976 0.7406 0.5882 N.ar 1 UNL1111111111 -0.3944 4 N 0.2088 -2.8068 0.6158 N.3 1 UNL1111111111 -0.4232 5 C 0.4847 -1.3477 0.6430 C.3 1 UNL1111111111 0.0525 6 C -0.8030 -0.6340 0.3891 C.ar 1 UNL1111111111 0.0971 7 C 1.5352 -0.8360 -0.3726 C.3 1 UNL1111111111 -0.3420 8 C 2.1651 0.4788 0.1212 C.3 1 UNL1111111111 -0.0639 9 C -1.9692 -1.2138 -0.0749 C.ar 1 UNL1111111111 -0.1177 10 C 0.0432 1.7020 0.9193 C.3 1 UNL1111111111 0.3508 11 C 1.2271 1.6851 -0.0605 C.3 1 UNL1111111111 -0.3289 12 C -2.0569 -2.6592 -0.3555 C.3 1 UNL1111111111 -0.2485 13 C -0.6237 -3.2211 -0.5410 C.3 1 UNL1111111111 -0.1011 14 C -2.3165 1.0429 0.2185 C.ar 1 UNL1111111111 0.1172 15 C -2.9544 -0.1767 -0.1896 C.ar 1 UNL1111111111 -0.0660 16 C 3.4424 0.7370 -0.6264 C.2 1 UNL1111111111 -0.1955 17 C 1.4368 -3.6167 0.7148 C.3 1 UNL1111111111 -0.2679 18 C -3.0031 2.2618 0.2223 C.ar 1 UNL1111111111 -0.2157 19 C -4.2912 -0.1518 -0.5888 C.ar 1 UNL1111111111 -0.1048 20 C 4.6244 0.9591 -0.0306 C.2 1 UNL1111111111 -0.0661 21 C -4.3278 2.2480 -0.1811 C.ar 1 UNL1111111111 -0.1180 22 C -4.9658 1.0580 -0.5814 C.ar 1 UNL1111111111 -0.1945 23 C 3.3745 0.7581 -2.1068 C.2 1 UNL1111111111 0.3373 24 C 4.8317 0.9952 1.4395 C.3 1 UNL1111111111 -0.4562 25 H 0.8405 -1.1306 1.6917 H 1 UNL1111111111 0.1654 26 H 2.3261 -1.5916 -0.5191 H 1 UNL1111111111 0.1450 27 H 1.0688 -0.6930 -1.3677 H 1 UNL1111111111 0.1729 28 H 2.3836 0.3725 1.2181 H 1 UNL1111111111 0.1642 29 H -0.4131 2.7255 0.9960 H 1 UNL1111111111 0.1343 30 H 1.8073 2.6198 0.0743 H 1 UNL1111111111 0.1587 31 H 0.8405 1.7090 -1.1040 H 1 UNL1111111111 0.1880 32 H -2.5544 -3.1804 0.4913 H 1 UNL1111111111 0.1611 33 H -2.6650 -2.8661 -1.2562 H 1 UNL1111111111 0.1464 34 H -0.6641 -4.3297 -0.5696 H 1 UNL1111111111 0.1339 35 H -0.2084 -2.8770 -1.5110 H 1 UNL1111111111 0.1210 36 H 1.1445 -4.6464 0.9883 H 1 UNL1111111111 0.1479 37 H 2.0707 -3.2338 1.5311 H 1 UNL1111111111 0.1429 38 H 2.0389 -3.6606 -0.2050 H 1 UNL1111111111 0.1175 39 H -2.5198 3.1820 0.5279 H 1 UNL1111111111 0.1521 40 H -4.7824 -1.0711 -0.8975 H 1 UNL1111111111 0.1513 41 H -0.1364 1.1002 2.8131 H 1 UNL1111111111 0.3393 42 H 5.5267 1.1376 -0.6206 H 1 UNL1111111111 0.1395 43 H -4.8961 3.1764 -0.1926 H 1 UNL1111111111 0.1436 44 H -6.0073 1.1000 -0.8897 H 1 UNL1111111111 0.1462 45 H 4.3183 0.6246 -2.6557 H 1 UNL1111111111 0.1034 46 H 4.6417 0.0112 1.8984 H 1 UNL1111111111 0.1688 47 H 5.8519 1.2888 1.7172 H 1 UNL1111111111 0.1499 48 H 4.1464 1.7066 1.9315 H 1 UNL1111111111 0.1745 @BOND 1 1 10 1 2 1 41 1 3 2 23 2 4 3 6 ar 5 3 10 1 6 3 14 ar 7 4 5 1 8 4 13 1 9 4 17 1 10 5 6 1 11 5 7 1 12 5 25 1 13 6 9 ar 14 7 8 1 15 7 26 1 16 7 27 1 17 8 11 1 18 8 16 1 19 8 28 1 20 9 12 1 21 9 15 ar 22 10 11 1 23 10 29 1 24 11 30 1 25 11 31 1 26 12 13 1 27 12 32 1 28 12 33 1 29 13 34 1 30 13 35 1 31 14 15 ar 32 14 18 ar 33 15 19 ar 34 16 20 2 35 16 23 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 21 ar 40 18 39 1 41 19 22 ar 42 19 40 1 43 20 24 1 44 20 42 1 45 21 22 ar 46 21 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1