@MOLECULE 115576 46 48 1 SMALL USER_CHARGES @ATOM 1 N1 2.5646 4.6749 2.0179 N.1 1 noname -0.1923 2 C1 2.3896 4.2825 0.9533 C.1 1 noname 0.0683 3 C2 2.1821 3.8171 -0.3098 C.3 1 noname 0.0766 4 C3 1.4787 2.5392 -0.2481 C.2 1 noname -0.0337 5 C4 1.3395 4.8258 -1.0930 C.3 1 noname -0.0426 6 C5 3.5288 3.6246 -1.0101 C.3 1 noname -0.0426 7 C6 2.2509 1.3420 -0.1777 C.2 1 noname -0.0418 8 C7 0.0420 2.5483 -0.2611 C.2 1 noname -0.0418 9 C8 1.5294 0.1209 -0.1192 C.2 1 noname -0.0280 10 C9 -0.6434 1.2956 -0.2006 C.2 1 noname -0.0280 11 C10 0.0906 0.0430 -0.1276 C.2 1 noname -0.0276 12 C11 -0.6187 -1.2443 -0.0654 C.2 1 noname 0.0469 13 N2 -1.9939 -1.2265 -0.0784 N.2 1 noname -0.2252 14 C12 0.0245 -2.5389 0.0084 C.2 1 noname 0.0369 15 C13 -2.7556 -2.3619 -0.0248 C.2 1 noname 0.0448 16 C14 1.3078 -2.7602 0.0295 C.1 1 noname -0.0107 17 C15 -0.7800 -3.6925 0.0632 C.2 1 noname 0.0353 18 N3 -2.1344 -3.5750 0.0452 N.2 1 noname -0.2346 19 C16 2.5055 -2.7947 0.0466 C.1 1 noname -0.0270 20 C17 -0.1614 -5.0128 0.1393 C.3 1 noname 0.0408 21 C18 3.8019 -2.7314 0.0657 C.2 1 noname -0.0258 22 C19 4.4895 -2.6784 1.3138 C.2 1 noname 0.0129 23 C20 4.5499 -2.8119 -1.1494 C.2 1 noname -0.0243 24 N4 5.8611 -2.7490 1.2635 N.2 1 noname -0.2633 25 C21 5.9686 -2.8823 -1.1652 C.2 1 noname -0.0315 26 C22 6.5957 -2.8518 0.1069 C.2 1 noname 0.0173 27 N5 7.9316 -2.9248 0.1822 N.3 1 noname -0.1209 28 H1 0.8021 5.4690 -0.3963 H 1 noname 0.0250 29 H2 1.9911 5.4340 -1.7204 H 1 noname 0.0250 30 H3 0.6250 4.2929 -1.7204 H 1 noname 0.0250 31 H4 4.3142 3.5124 -0.2627 H 1 noname 0.0250 32 H5 3.4899 2.7312 -1.6332 H 1 noname 0.0250 33 H6 3.7416 4.4932 -1.6332 H 1 noname 0.0250 34 H7 3.3407 1.3595 -0.1691 H 1 noname 0.0626 35 H8 -0.5150 3.4836 -0.3157 H 1 noname 0.0626 36 H9 2.1081 -0.8012 -0.0651 H 1 noname 0.0629 37 H10 -1.7334 1.2956 -0.2101 H 1 noname 0.0629 38 H11 -3.8438 -2.3007 -0.0376 H 1 noname 0.1061 39 H12 -0.0302 -5.2929 1.1845 H 1 noname 0.0296 40 H13 -0.8020 -5.7432 -0.3549 H 1 noname 0.0296 41 H14 0.8098 -4.9880 -0.3549 H 1 noname 0.0296 42 H15 3.9832 -2.5871 2.2748 H 1 noname 0.0853 43 H16 4.0178 -2.8199 -2.1007 H 1 noname 0.0637 44 H17 6.5381 -2.9549 -2.0917 H 1 noname 0.0656 45 H18 8.3873 -3.8257 0.2105 H 1 noname 0.1257 46 H19 8.4828 -2.0789 0.2105 H 1 noname 0.1257 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 3 20 17 20 1 21 17 18 1 22 19 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 15 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 22 42 1 45 23 43 1 46 25 44 1 47 27 45 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1