@MOLECULE DB06816 57 60 1 SMALL USER_CHARGES @ATOM 1 N1 0.1469 2.5497 2.0182 N.2 1 noname -0.0975 2 C1 -0.9622 1.8925 1.6186 C.2 1 noname -0.0224 3 C2 1.2775 2.5855 1.2478 C.2 1 noname 0.0843 4 C3 0.1406 3.2162 3.2607 C.3 1 noname 0.1677 5 C4 -0.9386 1.2212 0.3309 C.2 1 noname 0.0720 6 C5 -2.0861 1.8289 2.4868 C.2 1 noname 0.0389 7 C6 1.3493 1.9716 -0.0274 C.2 1 noname 0.0085 8 C7 2.4583 3.0163 1.7576 C.2 1 noname 0.0225 9 C8 -2.0658 0.4627 -0.0927 C.2 1 noname -0.0107 10 C9 0.2152 1.2776 -0.4895 C.2 1 noname -0.0445 11 C10 -3.1909 1.0532 2.0486 C.2 1 noname -0.0235 12 C11 2.6097 3.3726 3.0352 C.2 1 noname -0.0177 13 C12 -3.1844 0.3832 0.7901 C.2 1 noname 0.0257 14 C13 3.8445 3.5895 3.6108 C.2 1 noname -0.0407 15 N2 -4.2538 -0.3383 0.4276 N.3 1 noname -0.1306 16 C14 4.0164 3.7412 4.9864 C.2 1 noname -0.1044 17 C15 5.1094 3.5110 3.0120 C.2 1 noname -0.0446 18 C16 -4.0987 -1.6662 0.8755 C.3 1 noname -0.0087 19 C17 -4.3740 -0.3271 -0.9772 C.3 1 noname -0.0087 20 N3 5.3403 3.7356 5.1993 N.3 1 noname -0.0671 21 C18 2.9667 3.8783 5.9919 C.3 1 noname 0.0094 22 C19 6.0128 3.5939 4.0484 C.2 1 noname -0.1085 23 C20 5.9153 3.8560 6.4037 C.2 1 noname -0.0250 24 C21 7.4656 3.5366 3.9152 C.3 1 noname 0.0075 25 C22 7.3005 3.8381 6.5175 C.2 1 noname -0.0589 26 C23 5.1265 3.9986 7.5393 C.2 1 noname -0.0589 27 C24 7.8969 3.9630 7.7668 C.2 1 noname -0.0628 28 C25 5.7229 4.1234 8.7886 C.2 1 noname -0.0628 29 C26 7.1081 4.1056 8.9024 C.2 1 noname -0.0886 30 H1 0.1365 2.4824 4.0666 H 1 noname 0.0879 31 H2 1.0302 3.8408 3.3425 H 1 noname 0.0879 32 H3 -0.7498 3.8408 3.3334 H 1 noname 0.0879 33 H4 -2.1002 2.3504 3.4438 H 1 noname 0.0688 34 H5 2.2516 2.0316 -0.6360 H 1 noname 0.0688 35 H6 3.3305 3.0793 1.1069 H 1 noname 0.0687 36 H7 -2.0722 -0.0400 -1.0598 H 1 noname 0.0648 37 H8 0.2302 0.7923 -1.4654 H 1 noname 0.0633 38 H9 -4.0653 0.9701 2.6940 H 1 noname 0.0641 39 H10 1.7002 3.4897 3.6245 H 1 noname 0.0631 40 H11 5.3436 3.4064 1.9527 H 1 noname 0.0645 41 H12 -4.0966 -1.6842 1.9653 H 1 noname 0.0398 42 H13 -4.9237 -2.2738 0.5037 H 1 noname 0.0398 43 H14 -3.1558 -2.0673 0.5037 H 1 noname 0.0398 44 H15 -4.4057 -1.3518 -1.3474 H 1 noname 0.0398 45 H16 -5.2914 0.1896 -1.2593 H 1 noname 0.0398 46 H17 -3.5179 0.1896 -1.4111 H 1 noname 0.0398 47 H18 3.4072 3.8208 6.9872 H 1 noname 0.0293 48 H19 2.4699 4.8408 5.8695 H 1 noname 0.0293 49 H20 2.2393 3.0758 5.8695 H 1 noname 0.0293 50 H21 7.9208 3.5187 4.9054 H 1 noname 0.0293 51 H22 7.7452 2.6350 3.3704 H 1 noname 0.0293 52 H23 7.8153 4.4135 3.3704 H 1 noname 0.0293 53 H24 7.9191 3.7263 5.6270 H 1 noname 0.0642 54 H25 4.0402 4.0126 7.4501 H 1 noname 0.0642 55 H26 8.9832 3.9490 7.8560 H 1 noname 0.0623 56 H27 5.1043 4.2353 9.6791 H 1 noname 0.0623 57 H28 7.5758 4.2035 9.8821 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 5 2 6 2 6 3 7 1 7 3 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 7 10 2 12 8 12 2 13 9 13 1 14 11 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 2 24 20 23 1 25 20 22 1 26 22 24 1 27 23 25 2 28 23 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 4 30 1 34 4 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 21 47 1 51 21 48 1 52 21 49 1 53 24 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1