@MOLECULE 119025802 68 67 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8723 4.2634 0.0488 O.3 1 noname 0.0000 2 O2 -2.1826 3.9220 -1.4068 O.2 1 noname 0.0000 3 O3 -7.2634 2.0123 1.2396 O.3 1 noname 0.0000 4 O4 -5.1758 1.4679 0.4920 O.2 1 noname 0.0000 5 N1 -6.0367 5.4564 -2.8884 N.3 1 noname 0.0000 6 C1 -5.0705 5.4107 -1.7080 C.3 1 noname 0.0000 7 C2 -4.9212 4.0681 -0.8929 C.3 1 noname 0.0000 8 C3 -5.9380 6.8243 -3.5419 C.3 1 noname 0.0000 9 C4 -5.6632 4.4028 -3.8989 C.3 1 noname 0.0000 10 C5 -7.4974 5.3031 -2.5105 C.3 1 noname 0.0000 11 C6 4.2095 6.8671 1.0714 C.3 1 noname 0.0000 12 C7 2.7915 6.7063 1.6444 C.3 1 noname 0.0000 13 C8 5.1227 7.5595 2.1033 C.3 1 noname 0.0000 14 C9 1.8937 6.0179 0.6105 C.3 1 noname 0.0000 15 C10 -6.1375 3.5799 -0.0807 C.3 1 noname 0.0000 16 C11 6.5437 7.7187 1.5240 C.3 1 noname 0.0000 17 C12 0.4967 5.8725 1.2176 C.3 1 noname 0.0000 18 C13 7.4762 8.4079 2.5353 C.3 1 noname 0.0000 19 C14 -0.3489 5.1912 0.1708 C.3 1 noname 0.0000 20 C15 8.8919 8.5767 1.9825 C.3 1 noname 0.0000 21 C16 -1.7253 4.9089 0.7381 C.3 1 noname 0.0000 22 C17 -2.5726 4.3201 -0.2796 C.2 1 noname 0.0000 23 C18 9.7489 9.2631 3.0379 C.3 1 noname 0.0000 24 C19 -6.1139 2.2964 0.5674 C.2 1 noname 0.0000 25 C20 11.1496 9.4136 2.4518 C.3 1 noname 0.0000 26 C21 12.0416 10.1000 3.4836 C.3 1 noname 0.0000 27 H1 -5.2698 6.2175 -0.9938 H 1 noname 0.0000 28 H2 -4.0753 5.6563 -2.1005 H 1 noname 0.0000 29 H3 -4.6110 3.2558 -1.5530 H 1 noname 0.0000 30 H4 -8.1639 5.7235 -3.2697 H 1 noname 0.0000 31 H5 -6.6320 6.9206 -4.3784 H 1 noname 0.0000 32 H6 -6.1924 7.6244 -2.8451 H 1 noname 0.0000 33 H7 -4.9414 7.0395 -3.9381 H 1 noname 0.0000 34 H8 -6.3256 4.4102 -4.7641 H 1 noname 0.0000 35 H9 -5.7098 3.4035 -3.4828 H 1 noname 0.0000 36 H10 -4.6501 4.5346 -4.2753 H 1 noname 0.0000 37 H11 -7.7277 5.8808 -1.6119 H 1 noname 0.0000 38 H12 -7.8735 4.2860 -2.4302 H 1 noname 0.0000 39 H13 4.1664 7.4655 0.1544 H 1 noname 0.0000 40 H14 4.6154 5.8806 0.8204 H 1 noname 0.0000 41 H15 2.3888 7.6960 1.8911 H 1 noname 0.0000 42 H16 2.8398 6.1043 2.5598 H 1 noname 0.0000 43 H17 4.6987 8.5402 2.3493 H 1 noname 0.0000 44 H18 5.1485 6.9529 3.0164 H 1 noname 0.0000 45 H19 1.8547 6.6242 -0.3032 H 1 noname 0.0000 46 H20 2.3071 5.0311 0.3665 H 1 noname 0.0000 47 H21 6.4856 8.3163 0.6085 H 1 noname 0.0000 48 H22 6.9360 6.7269 1.2765 H 1 noname 0.0000 49 H23 -6.9563 3.3865 -0.7277 H 1 noname 0.0000 50 H24 -6.5010 4.3438 0.6066 H 1 noname 0.0000 51 H25 0.0876 6.8606 1.4285 H 1 noname 0.0000 52 H26 0.5032 5.2835 2.1348 H 1 noname 0.0000 53 H27 7.0696 9.3847 2.7973 H 1 noname 0.0000 54 H28 7.5337 7.8254 3.4549 H 1 noname 0.0000 55 H29 -0.4410 5.8398 -0.7004 H 1 noname 0.0000 56 H30 0.0874 4.2385 -0.1294 H 1 noname 0.0000 57 H31 8.8600 9.1925 1.0837 H 1 noname 0.0000 58 H32 9.3325 7.6167 1.7133 H 1 noname 0.0000 59 H33 -2.1717 5.8394 1.0888 H 1 noname 0.0000 60 H34 -1.6940 4.2568 1.6110 H 1 noname 0.0000 61 H35 9.3379 10.2490 3.2548 H 1 noname 0.0000 62 H36 9.7975 8.6874 3.9622 H 1 noname 0.0000 63 H37 11.1023 10.0233 1.5495 H 1 noname 0.0000 64 H38 11.5592 8.4304 2.2205 H 1 noname 0.0000 65 H39 13.0465 10.2138 3.0769 H 1 noname 0.0000 66 H40 11.6326 11.0819 3.7217 H 1 noname 0.0000 67 H41 12.0825 9.4942 4.3889 H 1 noname 0.0000 68 H42 -7.4278 1.1082 1.6073 H 1 noname 0.0000 @BOND 1 7 1 1 2 1 22 1 3 2 22 2 4 3 24 1 5 3 68 1 6 4 24 2 7 5 6 1 8 5 8 1 9 5 9 1 10 5 10 1 11 6 7 1 12 6 27 1 13 6 28 1 14 7 15 1 15 7 29 1 16 8 31 1 17 8 32 1 18 8 33 1 19 9 34 1 20 9 35 1 21 9 36 1 22 10 30 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 13 1 27 11 39 1 28 11 40 1 29 12 14 1 30 12 41 1 31 12 42 1 32 13 16 1 33 13 43 1 34 13 44 1 35 14 17 1 36 14 45 1 37 14 46 1 38 15 24 1 39 15 49 1 40 15 50 1 41 16 18 1 42 16 47 1 43 16 48 1 44 17 19 1 45 17 51 1 46 17 52 1 47 18 20 1 48 18 53 1 49 18 54 1 50 19 21 1 51 19 55 1 52 19 56 1 53 20 23 1 54 20 57 1 55 20 58 1 56 21 22 1 57 21 59 1 58 21 60 1 59 23 25 1 60 23 61 1 61 23 62 1 62 25 26 1 63 25 63 1 64 25 64 1 65 26 65 1 66 26 66 1 67 26 67 1 @SUBSTRUCTURE 1 noname 1