@MOLECULE 112500499 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.5485 1.3747 -1.5227 O.3 1 noname 0.0000 2 O2 2.5579 -4.3187 2.6616 O.3 1 noname 0.0000 3 O3 3.8290 1.3725 -0.2407 O.3 1 noname 0.0000 4 N1 0.0117 0.0867 -0.9220 N.2 1 noname 0.0000 5 N2 0.3805 1.2483 -1.0326 N.2 1 noname 0.0000 6 N3 3.2751 -0.1122 -1.8655 N.2 1 noname 0.0000 7 N4 5.5190 0.6731 -1.5891 N.3 1 noname 0.0000 8 C1 -1.2765 -0.2954 -0.4970 C.3 1 noname 0.0000 9 C2 -1.3436 -0.5387 1.0422 C.3 1 noname 0.0000 10 C3 -0.3406 -1.5297 1.5041 C.2 1 noname 0.0000 11 C4 -2.4184 0.6673 -0.9312 C.3 1 noname 0.0000 12 C5 0.9993 -0.6789 -1.2557 C.2 1 noname 0.0000 13 C6 0.6746 -1.1592 2.4166 C.2 1 noname 0.0000 14 C7 -0.3537 -2.8469 0.9892 C.2 1 noname 0.0000 15 C8 1.9962 0.1185 -1.5991 C.2 1 noname 0.0000 16 C9 1.6477 -2.0921 2.8141 C.2 1 noname 0.0000 17 C10 0.6343 -3.7681 1.3674 C.2 1 noname 0.0000 18 C11 1.6302 -3.4017 2.2923 C.2 1 noname 0.0000 19 C12 4.1937 0.5829 -1.2440 C.2 1 noname 0.0000 20 C13 6.5383 1.4923 -1.0345 C.2 1 noname 0.0000 21 C14 7.8817 1.1296 -1.3518 C.2 1 noname 0.0000 22 C15 6.3854 2.6959 -0.2747 C.2 1 noname 0.0000 23 C16 8.9801 1.9522 -0.9742 C.2 1 noname 0.0000 24 C17 7.4660 3.4987 0.0926 C.2 1 noname 0.0000 25 C18 8.7588 3.1350 -0.2540 C.2 1 noname 0.0000 26 H1 -1.5211 -1.2255 -1.0176 H 1 noname 0.0000 27 H2 -2.3402 -0.8979 1.3157 H 1 noname 0.0000 28 H3 -1.1945 0.4161 1.5536 H 1 noname 0.0000 29 H4 -3.3810 0.2865 -0.5808 H 1 noname 0.0000 30 H5 -2.4586 0.7328 -2.0195 H 1 noname 0.0000 31 H6 -2.2712 1.6666 -0.5179 H 1 noname 0.0000 32 H7 1.0294 -1.6682 -1.1845 H 1 noname 0.0000 33 H8 0.7221 -0.2055 2.7885 H 1 noname 0.0000 34 H9 -1.0646 -3.1364 0.3097 H 1 noname 0.0000 35 H10 2.3715 -1.8121 3.4782 H 1 noname 0.0000 36 H11 0.6279 -4.7046 0.9598 H 1 noname 0.0000 37 H12 5.7925 0.1403 -2.3566 H 1 noname 0.0000 38 H13 3.1465 -3.8691 3.3031 H 1 noname 0.0000 39 H14 8.1005 0.2878 -1.8897 H 1 noname 0.0000 40 H15 5.4811 3.0839 0.0001 H 1 noname 0.0000 41 H16 9.9256 1.6984 -1.2283 H 1 noname 0.0000 42 H17 7.2779 4.3690 0.6107 H 1 noname 0.0000 43 H18 9.5332 3.7404 0.0322 H 1 noname 0.0000 44 H19 4.1936 2.2049 -0.5442 H 1 noname 0.0000 @BOND 1 1 5 1 2 1 15 1 3 2 18 1 4 2 38 1 5 3 19 1 6 3 44 1 7 4 5 2 8 4 8 1 9 4 12 1 10 6 15 1 11 6 19 2 12 7 19 1 13 7 20 1 14 7 37 1 15 8 9 1 16 8 11 1 17 8 26 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 13 2 22 10 14 1 23 11 29 1 24 11 30 1 25 11 31 1 26 12 15 2 27 12 32 1 28 13 16 1 29 13 33 1 30 14 17 2 31 14 34 1 32 16 18 2 33 16 35 1 34 17 18 1 35 17 36 1 36 20 21 2 37 20 22 1 38 21 23 1 39 21 39 1 40 22 24 2 41 22 40 1 42 23 25 2 43 23 41 1 44 24 25 1 45 24 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1