@MOLECULE 50387589 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 2.4814 0.7781 1.2631 O.2 1 noname -0.2728 2 C1 1.7870 0.9996 0.2476 C.2 1 noname 0.1091 3 N1 1.5738 -0.0514 -0.6190 N.3 1 noname -0.0988 4 C2 1.2767 2.3191 0.0747 C.2 1 noname 0.0489 5 C3 0.8143 0.1896 -1.7547 C.2 1 noname 0.0542 6 C4 2.0903 -1.3980 -0.3507 C.3 1 noname 0.0240 7 C5 1.5373 3.3996 1.0163 C.2 1 noname -0.0163 8 C6 0.4938 2.5162 -1.0881 C.2 1 noname 0.0143 9 N2 0.5717 -0.8108 -2.6751 N.2 1 noname -0.2263 10 C7 0.2530 1.4964 -2.0144 C.2 1 noname -0.0026 11 C8 1.2726 -2.1706 0.7010 C.3 1 noname -0.0365 12 C9 3.3749 -1.6079 0.4948 C.3 1 noname -0.0365 13 C10 1.0179 4.7332 0.8440 C.2 1 noname 0.0274 14 C11 2.3471 3.2256 2.2076 C.2 1 noname -0.0084 15 C12 -0.1613 -0.5909 -3.8084 C.2 1 noname 0.0829 16 C13 -0.5005 1.7170 -3.1830 C.2 1 noname 0.0257 17 C14 2.5205 -2.2729 1.5823 C.3 1 noname -0.0503 18 N3 1.2962 5.7168 1.7601 N.2 1 noname -0.2207 19 C15 2.6382 4.2433 3.1606 C.2 1 noname 0.0102 20 N4 -0.6725 0.6648 -4.0277 N.2 1 noname -0.2493 21 N5 -0.3763 -1.5800 -4.6866 N.3 1 noname -0.0801 22 C16 -1.0758 3.0262 -3.4773 C.3 1 noname 0.0386 23 C17 2.0713 5.5112 2.8829 C.2 1 noname 0.0666 24 O2 2.2934 6.5369 3.7320 O.3 1 noname -0.2437 25 C18 1.2770 6.5593 4.7234 C.3 1 noname 0.0440 26 H1 2.1225 -1.6356 -1.4140 H 1 noname 0.0477 27 H2 0.0572 3.4966 -1.2785 H 1 noname 0.0639 28 H3 0.5263 -1.5245 1.1632 H 1 noname 0.0283 29 H4 0.9854 -3.1523 0.3242 H 1 noname 0.0283 30 H5 4.0371 -2.3353 0.0251 H 1 noname 0.0283 31 H6 3.7724 -0.6551 0.8445 H 1 noname 0.0283 32 H7 0.3942 5.0067 -0.0070 H 1 noname 0.0846 33 H8 2.7749 2.2425 2.4040 H 1 noname 0.0631 34 H9 2.4294 -1.6196 2.4501 H 1 noname 0.0268 35 H10 2.8110 -3.3153 1.7130 H 1 noname 0.0268 36 H11 3.2531 4.0641 4.0426 H 1 noname 0.0667 37 H12 -1.3120 -1.7669 -5.0175 H 1 noname 0.1273 38 H13 0.3975 -2.1385 -5.0175 H 1 noname 0.1273 39 H14 -1.3023 3.5416 -2.5440 H 1 noname 0.0296 40 H15 -0.3625 3.6152 -4.0538 H 1 noname 0.0296 41 H16 -1.9921 2.8992 -4.0538 H 1 noname 0.0296 42 H17 1.7342 6.5492 5.7128 H 1 noname 0.0535 43 H18 0.6778 7.4626 4.6092 H 1 noname 0.0535 44 H19 0.6387 5.6831 4.6092 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 2 13 7 14 1 14 8 10 1 15 9 15 1 16 10 16 2 17 11 17 1 18 12 17 1 19 13 18 1 20 14 19 2 21 15 20 2 22 15 21 1 23 16 22 1 24 16 20 1 25 18 23 2 26 19 23 1 27 23 24 1 28 24 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 17 34 1 38 17 35 1 39 19 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 45 25 42 1 46 25 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1