@MOLECULE 71587202 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.5538 -1.0227 1.3902 O.3 1 noname 0.0000 2 O2 5.7400 2.7918 -3.8037 O.3 1 noname 0.0000 3 O3 6.8664 1.7309 -2.2895 O.2 1 noname 0.0000 4 N1 4.6275 0.1935 -1.2992 N.3 1 noname 0.0000 5 C1 3.2536 -0.4066 -1.0224 C.3 1 noname 0.0000 6 C2 3.2330 -1.5134 0.0873 C.3 1 noname 0.0000 7 C3 1.8775 -2.1468 0.3216 C.3 1 noname 0.0000 8 C4 1.3837 -2.8142 -0.9677 C.3 1 noname 0.0000 9 C5 4.4828 1.2386 -2.3791 C.3 1 noname 0.0000 10 C6 5.5104 -0.9611 -1.7849 C.3 1 noname 0.0000 11 C7 5.0998 0.9070 -0.0311 C.3 1 noname 0.0000 12 C8 0.0257 -3.4321 -0.6915 C.3 1 noname 0.0000 13 C9 -0.4870 -4.0563 -1.9946 C.3 1 noname 0.0000 14 C10 -1.8585 -4.6766 -1.7264 C.3 1 noname 0.0000 15 C11 -2.3894 -5.3200 -3.0160 C.3 1 noname 0.0000 16 C12 -3.7669 -5.9470 -2.7411 C.3 1 noname 0.0000 17 C13 5.7345 1.9331 -2.7940 C.2 1 noname 0.0000 18 C14 -4.3272 -6.6018 -4.0140 C.3 1 noname 0.0000 19 C15 -5.6982 -7.2327 -3.7635 C.3 1 noname 0.0000 20 C16 -6.1933 -7.8613 -5.0615 C.3 1 noname 0.0000 21 H1 2.5033 0.3406 -0.7414 H 1 noname 0.0000 22 H2 2.8847 -0.8165 -1.9661 H 1 noname 0.0000 23 H3 3.8909 -2.3572 -0.1452 H 1 noname 0.0000 24 H4 1.1865 -1.3728 0.6631 H 1 noname 0.0000 25 H5 1.9971 -2.9052 1.1070 H 1 noname 0.0000 26 H6 1.2204 -2.0838 -1.7615 H 1 noname 0.0000 27 H7 2.1022 -3.5686 -1.3171 H 1 noname 0.0000 28 H8 3.7426 1.9903 -2.0870 H 1 noname 0.0000 29 H9 4.0545 0.7842 -3.2794 H 1 noname 0.0000 30 H10 6.5302 -0.6689 -2.0572 H 1 noname 0.0000 31 H11 5.0640 -1.4504 -2.6694 H 1 noname 0.0000 32 H12 5.6540 -1.7137 -1.0131 H 1 noname 0.0000 33 H13 6.0060 1.4961 -0.1234 H 1 noname 0.0000 34 H14 4.2987 1.5576 0.3736 H 1 noname 0.0000 35 H15 5.4061 0.1859 0.6944 H 1 noname 0.0000 36 H16 -0.6580 -2.6407 -0.3598 H 1 noname 0.0000 37 H17 0.1255 -4.1870 0.0936 H 1 noname 0.0000 38 H18 -0.5715 -3.2871 -2.7720 H 1 noname 0.0000 39 H19 0.2175 -4.8227 -2.3337 H 1 noname 0.0000 40 H20 -2.5466 -3.8966 -1.3830 H 1 noname 0.0000 41 H21 -1.7615 -5.4318 -0.9398 H 1 noname 0.0000 42 H22 -2.4673 -4.5493 -3.7915 H 1 noname 0.0000 43 H23 -1.6794 -6.0859 -3.3482 H 1 noname 0.0000 44 H24 -4.4481 -5.1624 -2.3963 H 1 noname 0.0000 45 H25 -3.6600 -6.6991 -1.9527 H 1 noname 0.0000 46 H26 4.5222 -1.0625 1.4278 H 1 noname 0.0000 47 H27 -4.4103 -5.8528 -4.8015 H 1 noname 0.0000 48 H28 -3.6507 -7.3777 -4.3726 H 1 noname 0.0000 49 H29 -6.3993 -6.4624 -3.4422 H 1 noname 0.0000 50 H30 -5.6168 -7.9918 -2.9855 H 1 noname 0.0000 51 H31 -7.1706 -8.3148 -4.8959 H 1 noname 0.0000 52 H32 -6.2750 -7.0923 -5.8296 H 1 noname 0.0000 53 H33 -5.4882 -8.6263 -5.3868 H 1 noname 0.0000 54 H34 6.6432 3.0309 -4.0832 H 1 noname 0.0000 @BOND 1 1 6 1 2 1 46 1 3 2 17 1 4 2 54 1 5 3 17 2 6 4 5 1 7 4 9 1 8 4 10 1 9 4 11 1 10 5 6 1 11 5 21 1 12 5 22 1 13 6 7 1 14 6 23 1 15 7 8 1 16 7 24 1 17 7 25 1 18 8 12 1 19 8 26 1 20 8 27 1 21 9 17 1 22 9 28 1 23 9 29 1 24 10 30 1 25 10 31 1 26 10 32 1 27 11 33 1 28 11 34 1 29 11 35 1 30 12 13 1 31 12 36 1 32 12 37 1 33 13 14 1 34 13 38 1 35 13 39 1 36 14 15 1 37 14 40 1 38 14 41 1 39 15 16 1 40 15 42 1 41 15 43 1 42 16 18 1 43 16 44 1 44 16 45 1 45 18 19 1 46 18 47 1 47 18 48 1 48 19 20 1 49 19 49 1 50 19 50 1 51 20 51 1 52 20 52 1 53 20 53 1 @SUBSTRUCTURE 1 noname 1