@MOLECULE renealtin a 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6394 -0.2257 0.9598 O.3 1 UNL1111111111 -0.4104 2 O 4.9151 1.4293 -1.1272 O.3 1 UNL1111111111 -0.5539 3 O 1.4713 -3.8642 0.1980 O.2 1 UNL1111111111 -0.4338 4 O -2.4625 1.8969 -1.6006 O.3 1 UNL1111111111 -0.3530 5 O -3.0525 2.4336 0.9816 O.3 1 UNL1111111111 -0.4863 6 O -3.3977 -1.8978 -1.0436 O.3 1 UNL1111111111 -0.3208 7 O -3.6177 -0.1874 1.2825 O.3 1 UNL1111111111 -0.5281 8 C 3.1945 1.0180 0.5745 C.3 1 UNL1111111111 0.0788 9 C 4.6161 0.6889 0.0357 C.3 1 UNL1111111111 0.1094 10 C 3.2325 -1.3060 0.2412 C.3 1 UNL1111111111 0.1423 11 C 4.5222 -0.7798 -0.4080 C.3 1 UNL1111111111 -0.3547 12 C 2.3426 1.7008 -0.4996 C.3 1 UNL1111111111 -0.3238 13 C 2.2123 -1.8329 -0.7736 C.3 1 UNL1111111111 -0.4308 14 C 0.9161 1.9126 -0.1027 C.ar 1 UNL1111111111 0.0532 15 C 1.2132 -2.7166 -0.0570 C.2 1 UNL1111111111 0.4905 16 C -0.0773 1.7295 -1.0740 C.ar 1 UNL1111111111 -0.2500 17 C 0.5698 2.3290 1.1837 C.ar 1 UNL1111111111 -0.1787 18 C -0.0771 -2.0836 0.3118 C.ar 1 UNL1111111111 -0.1274 19 C -1.4058 1.9492 -0.7385 C.ar 1 UNL1111111111 0.1424 20 C -0.7655 2.5340 1.5330 C.ar 1 UNL1111111111 -0.1649 21 C -1.7467 2.3237 0.5741 C.ar 1 UNL1111111111 0.1462 22 C -1.1985 -2.2923 -0.4846 C.ar 1 UNL1111111111 -0.1953 23 C -0.1369 -1.2890 1.4547 C.ar 1 UNL1111111111 -0.1168 24 C -2.3989 -1.6541 -0.1535 C.ar 1 UNL1111111111 0.1502 25 C -1.3308 -0.6591 1.7917 C.ar 1 UNL1111111111 -0.2101 26 C -2.4499 -0.8200 0.9758 C.ar 1 UNL1111111111 0.1764 27 C -2.3602 0.9344 -2.6449 C.3 1 UNL1111111111 -0.1869 28 C -4.7163 -1.5254 -0.6589 C.3 1 UNL1111111111 -0.1836 29 H 3.2117 1.5913 1.5233 H 1 UNL1111111111 0.1368 30 H 5.4043 0.8625 0.7917 H 1 UNL1111111111 0.1180 31 H 3.4402 -2.0595 1.0357 H 1 UNL1111111111 0.1467 32 H 5.4053 -1.3608 -0.1027 H 1 UNL1111111111 0.1555 33 H 4.4951 -0.8332 -1.5139 H 1 UNL1111111111 0.1767 34 H 2.4090 1.1056 -1.4378 H 1 UNL1111111111 0.1714 35 H 2.7950 2.6824 -0.7621 H 1 UNL1111111111 0.1601 36 H 2.7179 -2.4155 -1.5681 H 1 UNL1111111111 0.1735 37 H 1.7044 -0.9839 -1.2734 H 1 UNL1111111111 0.1813 38 H 5.1957 2.3373 -0.9048 H 1 UNL1111111111 0.3159 39 H 0.1920 1.4179 -2.0790 H 1 UNL1111111111 0.1670 40 H 1.3412 2.4854 1.9346 H 1 UNL1111111111 0.1573 41 H -1.0445 2.8425 2.5389 H 1 UNL1111111111 0.1742 42 H -1.1610 -2.9444 -1.3556 H 1 UNL1111111111 0.1755 43 H 0.7507 -1.1435 2.0724 H 1 UNL1111111111 0.1726 44 H -1.3946 -0.0285 2.6765 H 1 UNL1111111111 0.1713 45 H -3.6511 2.5359 0.1927 H 1 UNL1111111111 0.3472 46 H -3.3667 0.9564 -3.0820 H 1 UNL1111111111 0.1508 47 H -1.6123 1.2459 -3.3788 H 1 UNL1111111111 0.1309 48 H -2.1412 -0.0629 -2.2424 H 1 UNL1111111111 0.1537 49 H -3.4600 0.7911 1.3875 H 1 UNL1111111111 0.3590 50 H -5.3286 -2.0199 -1.4227 H 1 UNL1111111111 0.1388 51 H -4.9633 -1.8977 0.3414 H 1 UNL1111111111 0.1488 52 H -4.8280 -0.4377 -0.7029 H 1 UNL1111111111 0.1372 @BOND 1 1 8 1 2 1 10 1 3 2 9 1 4 2 38 1 5 3 15 2 6 4 19 1 7 4 27 1 8 5 21 1 9 5 45 1 10 6 24 1 11 6 28 1 12 7 26 1 13 7 49 1 14 8 9 1 15 8 12 1 16 8 29 1 17 9 11 1 18 9 30 1 19 10 11 1 20 10 13 1 21 10 31 1 22 11 32 1 23 11 33 1 24 12 14 1 25 12 34 1 26 12 35 1 27 13 15 1 28 13 36 1 29 13 37 1 30 14 16 ar 31 14 17 ar 32 15 18 1 33 16 19 ar 34 16 39 1 35 17 20 ar 36 17 40 1 37 18 22 ar 38 18 23 ar 39 19 21 ar 40 20 21 ar 41 20 41 1 42 22 24 ar 43 22 42 1 44 23 25 ar 45 23 43 1 46 24 26 ar 47 25 26 ar 48 25 44 1 49 27 46 1 50 27 47 1 51 27 48 1 52 28 50 1 53 28 51 1 54 28 52 1