@MOLECULE indicine 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5342 1.7448 -0.5702 O.3 1 UNL1111111111 -0.5672 2 O 0.4290 -0.5015 -0.6044 O.3 1 UNL1111111111 -0.4309 3 O 3.8554 0.4754 -0.5135 O.3 1 UNL1111111111 -0.5552 4 O 3.1217 -2.1071 -0.0012 O.3 1 UNL1111111111 -0.5533 5 O 1.8166 0.1464 -2.2548 O.2 1 UNL1111111111 -0.5065 6 N -3.9993 -0.7838 0.1740 N.3 1 UNL1111111111 -0.4212 7 C -3.0484 -0.2017 -0.8391 C.3 1 UNL1111111111 -0.0293 8 C -2.8567 1.3070 -0.4961 C.3 1 UNL1111111111 0.1495 9 C -4.4094 0.3089 1.0890 C.3 1 UNL1111111111 -0.1156 10 C -3.4256 1.4789 0.9254 C.3 1 UNL1111111111 -0.3671 11 C -1.7925 -1.0362 -0.7377 C.2 1 UNL1111111111 -0.1015 12 C -3.2786 -1.9078 0.8515 C.3 1 UNL1111111111 -0.1341 13 C -1.9211 -1.9813 0.2057 C.2 1 UNL1111111111 -0.1410 14 C -0.5955 -0.7987 -1.5763 C.3 1 UNL1111111111 -0.0192 15 C 2.5862 0.2286 0.0539 C.3 1 UNL1111111111 0.1503 16 C 2.1681 1.4685 0.8736 C.3 1 UNL1111111111 -0.0994 17 C 2.7909 -1.0681 0.8888 C.3 1 UNL1111111111 0.1697 18 C 1.6037 -0.0443 -1.0854 C.2 1 UNL1111111111 0.5654 19 C 1.0199 1.1609 1.8358 C.3 1 UNL1111111111 -0.4564 20 C 1.7923 2.6244 -0.0555 C.3 1 UNL1111111111 -0.4614 21 C 3.8851 -0.9026 1.9356 C.3 1 UNL1111111111 -0.4944 22 H -3.5281 -0.3190 -1.8399 H 1 UNL1111111111 0.1636 23 H -3.3619 1.9624 -1.2385 H 1 UNL1111111111 0.1467 24 H -4.4903 -0.0283 2.1373 H 1 UNL1111111111 0.1322 25 H -5.4348 0.6085 0.7723 H 1 UNL1111111111 0.1499 26 H -3.9122 2.4562 1.0558 H 1 UNL1111111111 0.1555 27 H -2.6148 1.4402 1.6716 H 1 UNL1111111111 0.1525 28 H -3.8734 -2.8296 0.6525 H 1 UNL1111111111 0.1620 29 H -3.2145 -1.7940 1.9495 H 1 UNL1111111111 0.1374 30 H -1.2006 -2.7216 0.5042 H 1 UNL1111111111 0.1668 31 H -0.6964 0.0571 -2.2747 H 1 UNL1111111111 0.1649 32 H -0.2705 -1.6950 -2.1410 H 1 UNL1111111111 0.1575 33 H -0.9115 1.1599 -0.0819 H 1 UNL1111111111 0.3339 34 H 3.0689 1.7748 1.4700 H 1 UNL1111111111 0.1610 35 H 1.8268 -1.4175 1.3255 H 1 UNL1111111111 0.1539 36 H 0.1772 0.6668 1.3361 H 1 UNL1111111111 0.1490 37 H 0.6310 2.0829 2.2870 H 1 UNL1111111111 0.1553 38 H 1.3370 0.5093 2.6580 H 1 UNL1111111111 0.1489 39 H 1.6234 3.5481 0.5113 H 1 UNL1111111111 0.1537 40 H 0.8683 2.4301 -0.6177 H 1 UNL1111111111 0.1631 41 H 2.5833 2.8348 -0.7845 H 1 UNL1111111111 0.1508 42 H 4.1514 -1.8776 2.3650 H 1 UNL1111111111 0.1617 43 H 3.5762 -0.2470 2.7550 H 1 UNL1111111111 0.1518 44 H 4.7998 -0.4779 1.4981 H 1 UNL1111111111 0.1700 45 H 3.7763 0.9123 -1.3940 H 1 UNL1111111111 0.3441 46 H 3.9430 -1.8864 -0.4952 H 1 UNL1111111111 0.3326 @BOND 1 1 8 1 2 1 33 1 3 2 14 1 4 2 18 1 5 3 15 1 6 3 45 1 7 4 17 1 8 4 46 1 9 5 18 2 10 6 7 1 11 6 9 1 12 6 12 1 13 7 8 1 14 7 11 1 15 7 22 1 16 8 10 1 17 8 23 1 18 9 10 1 19 9 24 1 20 9 25 1 21 10 26 1 22 10 27 1 23 11 13 2 24 11 14 1 25 12 13 1 26 12 28 1 27 12 29 1 28 13 30 1 29 14 31 1 30 14 32 1 31 15 16 1 32 15 17 1 33 15 18 1 34 16 19 1 35 16 20 1 36 16 34 1 37 17 21 1 38 17 35 1 39 19 36 1 40 19 37 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 21 44 1