@MOLECULE samaderin a 42 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4677 0.3115 -1.6346 O.3 1 UNL111111111 -0.3582 2 O -2.0661 0.6134 1.9184 O.3 1 UNL111111111 -0.4098 3 O -0.7835 2.3890 -0.9275 O.3 1 UNL111111111 -0.5199 4 O -0.2372 -3.0191 -1.1793 O.2 1 UNL111111111 -0.4116 5 O -1.6041 -1.4423 2.6645 O.2 1 UNL111111111 -0.4116 6 O 2.1117 2.7140 0.5285 O.2 1 UNL111111111 -0.4289 7 C -0.6182 -0.7651 -0.5442 C.3 1 UNL111111111 -0.0841 8 C 0.1493 0.3820 0.1521 C.3 1 UNL111111111 -0.1903 9 C -1.9215 -1.0496 0.2528 C.3 1 UNL111111111 -0.2984 10 C -2.7796 0.1483 -0.2777 C.3 1 UNL111111111 0.2577 11 C -2.1753 1.2658 0.6384 C.3 1 UNL111111111 0.0274 12 C -0.7208 1.6593 0.2694 C.3 1 UNL111111111 0.1141 13 C 1.5495 0.5482 -0.4417 C.3 1 UNL111111111 -0.0654 14 C -1.2122 -0.3165 -1.9053 C.3 1 UNL111111111 -0.0444 15 C 0.2380 -2.0129 -0.7161 C.2 1 UNL111111111 0.4458 16 C -1.8254 -0.7387 1.7266 C.2 1 UNL111111111 0.5753 17 C 2.2688 -0.7694 -0.1573 C.2 1 UNL111111111 0.0045 18 C -4.2790 0.0235 -0.1720 C.3 1 UNL111111111 -0.4813 19 C 1.6574 -1.9481 -0.2941 C.2 1 UNL111111111 -0.2698 20 C 2.4141 1.5708 0.3372 C.2 1 UNL111111111 0.4614 21 C 1.6883 0.9000 -1.9165 C.3 1 UNL111111111 -0.4438 22 C 3.5849 -0.4460 0.4267 C.2 1 UNL111111111 0.1088 23 C 3.6532 0.8662 0.7411 C.2 1 UNL111111111 -0.3219 24 C 4.6124 -1.4778 0.6433 C.3 1 UNL111111111 -0.4614 25 H 0.3297 0.0628 1.2254 H 1 UNL111111111 0.1684 26 H -2.3366 -2.0518 0.0466 H 1 UNL111111111 0.2012 27 H -2.8289 2.1376 0.7917 H 1 UNL111111111 0.1687 28 H -0.3035 2.3176 1.0723 H 1 UNL111111111 0.1461 29 H -0.6286 0.4524 -2.4324 H 1 UNL111111111 0.1619 30 H -1.4327 -1.1700 -2.5701 H 1 UNL111111111 0.1441 31 H -4.6427 -0.8781 -0.6844 H 1 UNL111111111 0.1691 32 H -4.6164 -0.0170 0.8716 H 1 UNL111111111 0.1674 33 H -4.7774 0.8785 -0.6544 H 1 UNL111111111 0.1727 34 H 2.1314 -2.9073 -0.0924 H 1 UNL111111111 0.1868 35 H 1.0566 1.7549 -2.1980 H 1 UNL111111111 0.1748 36 H 2.7233 1.1673 -2.1734 H 1 UNL111111111 0.1565 37 H 1.4175 0.0581 -2.5671 H 1 UNL111111111 0.1605 38 H -0.0014 2.9910 -0.9677 H 1 UNL111111111 0.3240 39 H 4.4587 1.3966 1.2145 H 1 UNL111111111 0.1837 40 H 4.8372 -2.0316 -0.2835 H 1 UNL111111111 0.1730 41 H 4.2838 -2.2249 1.3873 H 1 UNL111111111 0.1789 42 H 5.5641 -1.0624 1.0087 H 1 UNL111111111 0.1682 @BOND 1 1 10 1 2 1 14 1 3 2 11 1 4 2 16 1 5 3 12 1 6 3 38 1 7 4 15 2 8 5 16 2 9 6 20 2 10 7 8 1 11 7 9 1 12 7 14 1 13 7 15 1 14 8 12 1 15 8 13 1 16 8 25 1 17 9 10 1 18 9 16 1 19 9 26 1 20 10 11 1 21 10 18 1 22 11 12 1 23 11 27 1 24 12 28 1 25 13 17 1 26 13 20 1 27 13 21 1 28 14 29 1 29 14 30 1 30 15 19 1 31 17 19 2 32 17 22 1 33 18 31 1 34 18 32 1 35 18 33 1 36 19 34 1 37 20 23 1 38 21 35 1 39 21 36 1 40 21 37 1 41 22 23 2 42 22 24 1 43 23 39 1 44 24 40 1 45 24 41 1 46 24 42 1