@MOLECULE 71751323 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9509 0.8883 -0.4010 O.3 1 noname -0.1920 2 O2 -1.6081 3.1594 -0.1059 O.2 1 noname -0.2483 3 N1 1.3360 1.9874 0.3921 N.3 1 noname 0.0206 4 N2 1.3771 -0.2238 0.1191 N.2 1 noname -0.2204 5 N3 6.1018 3.3798 -5.3988 N.2 1 noname -0.2414 6 N4 4.1964 2.6527 -4.6989 N.2 1 noname -0.1022 7 N5 6.1592 2.1128 -5.1460 N.3 1 noname 0.0472 8 N6 5.0301 1.6663 -4.7149 N.2 1 noname -0.1772 9 C1 -1.1966 -0.3444 -0.3983 C.3 1 noname 0.1167 10 C2 0.1261 0.2068 -0.0939 C.2 1 noname 0.0744 11 C3 0.1088 1.5501 0.0615 C.2 1 noname -0.0057 12 C4 2.1280 0.8645 0.4336 C.2 1 noname -0.0085 13 C5 1.6054 3.3705 0.6610 C.3 1 noname -0.0030 14 C6 -1.1897 1.9852 -0.1408 C.2 1 noname 0.1046 15 C7 -1.1886 -0.9406 -1.8074 C.3 1 noname -0.0295 16 C8 -1.6689 -1.4298 0.5711 C.3 1 noname -0.0295 17 C9 3.5279 0.7110 0.9211 C.3 1 noname 0.0531 18 C10 1.9959 4.0714 -0.5759 C.2 1 noname -0.0432 19 C11 4.7431 0.7805 -0.0345 C.3 1 noname -0.0493 20 C12 1.2087 5.0891 -1.1520 C.2 1 noname -0.0529 21 C13 3.2242 3.7556 -1.1758 C.2 1 noname -0.0529 22 C14 6.0328 0.5874 0.7657 C.3 1 noname -0.0650 23 C15 2.7959 5.2486 -3.0963 C.2 1 noname -0.0453 24 C16 1.6177 5.6793 -2.3765 C.2 1 noname -0.0421 25 C17 3.6083 4.3555 -2.3677 C.2 1 noname -0.0421 26 C18 3.2344 5.6890 -4.4144 C.2 1 noname 0.0053 27 C19 4.2596 5.0692 -5.2420 C.2 1 noname -0.0056 28 C20 2.5949 6.8463 -4.9381 C.2 1 noname -0.0362 29 C21 4.6887 5.7468 -6.4068 C.2 1 noname -0.0101 30 C22 2.9423 7.4017 -6.1616 C.2 1 noname -0.0332 31 C23 4.8431 3.7591 -5.1037 C.2 1 noname 0.1360 32 C24 4.0132 6.8764 -6.8772 C.2 1 noname -0.0489 33 H1 0.7147 3.8396 1.0788 H 1 noname 0.0524 34 H2 2.4895 3.3810 1.2986 H 1 noname 0.0524 35 H3 -1.0243 -2.3040 0.4797 H 1 noname 0.0264 36 H4 -2.6952 -1.7086 0.3324 H 1 noname 0.0264 37 H5 -1.6236 -1.0500 1.5918 H 1 noname 0.0264 38 H6 -0.6197 -1.8703 -1.8054 H 1 noname 0.0264 39 H7 -2.2125 -1.1418 -2.1225 H 1 noname 0.0264 40 H8 -0.7281 -0.2343 -2.4982 H 1 noname 0.0264 41 H9 3.6016 -0.1845 1.5381 H 1 noname 0.0345 42 H10 3.7117 1.5662 1.5715 H 1 noname 0.0345 43 H11 4.6603 -0.0053 -0.7853 H 1 noname 0.0268 44 H12 4.7631 1.7527 -0.5268 H 1 noname 0.0268 45 H13 0.3525 5.4244 -0.6746 H 1 noname 0.0626 46 H14 3.8788 3.1080 -0.7595 H 1 noname 0.0626 47 H15 6.8888 0.6364 0.0927 H 1 noname 0.0230 48 H16 6.0129 -0.3849 1.2580 H 1 noname 0.0230 49 H17 6.1156 1.3732 1.5166 H 1 noname 0.0230 50 H18 1.0103 6.4499 -2.6810 H 1 noname 0.0629 51 H19 4.5380 4.1141 -2.6643 H 1 noname 0.0629 52 H20 1.8418 7.3193 -4.4470 H 1 noname 0.0629 53 H21 5.4538 5.3987 -6.9758 H 1 noname 0.0630 54 H22 2.4026 8.1824 -6.5105 H 1 noname 0.0622 55 H23 4.2751 7.2939 -7.7582 H 1 noname 0.0622 56 H24 6.9362 1.5516 -5.2790 H 1 noname 0.2008 @BOND 1 1 9 1 2 1 14 1 3 2 14 2 4 3 11 1 5 3 12 1 6 3 13 1 7 4 10 1 8 4 12 2 9 5 7 1 10 5 31 2 11 6 8 2 12 6 31 1 13 7 8 1 14 7 56 1 15 9 10 1 16 9 15 1 17 9 16 1 18 10 11 2 19 11 14 1 20 12 17 1 21 13 18 1 22 13 33 1 23 13 34 1 24 15 38 1 25 15 39 1 26 15 40 1 27 16 35 1 28 16 36 1 29 16 37 1 30 17 19 1 31 17 41 1 32 17 42 1 33 18 20 2 34 18 21 1 35 19 22 1 36 19 43 1 37 19 44 1 38 20 24 1 39 20 45 1 40 21 25 2 41 21 46 1 42 22 47 1 43 22 48 1 44 22 49 1 45 23 24 2 46 23 25 1 47 23 26 1 48 24 50 1 49 25 51 1 50 26 27 1 51 26 28 2 52 27 29 2 53 27 31 1 54 28 30 1 55 28 52 1 56 29 32 1 57 29 53 1 58 30 32 2 59 30 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1