@MOLECULE DB06888 51 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.4035 3.8948 -1.2635 O.2 1 noname -0.2644 2 C1 0.8684 2.8317 -0.8815 C.2 1 noname 0.1258 3 N1 1.6067 1.8615 -0.2675 N.3 1 noname -0.1211 4 C2 -0.5222 2.6080 -1.0775 C.2 1 noname 0.0844 5 C3 1.0874 0.6791 0.1659 C.2 1 noname 0.0253 6 N2 -1.0282 1.4143 -0.6383 N.2 1 noname -0.1856 7 C4 -1.4146 3.5277 -1.7173 C.2 1 noname -0.0126 8 C5 -0.3065 0.4306 -0.0349 C.2 1 noname 0.0459 9 C6 1.8904 -0.3094 0.7987 C.2 1 noname -0.0373 10 C7 -2.5520 3.0402 -2.4385 C.2 1 noname 0.0479 11 C8 -1.2633 4.9555 -1.6595 C.2 1 noname -0.0079 12 C9 -0.8713 -0.8102 0.3561 C.2 1 noname 0.0441 13 C10 1.3098 -1.5202 1.2603 C.2 1 noname -0.0433 14 N3 -3.0106 1.7924 -2.6333 N.3 1 noname -0.0595 15 C11 -3.4507 3.9019 -3.0770 C.2 1 noname -0.0033 16 C12 -2.1736 5.8348 -2.3115 C.2 1 noname -0.0614 17 O2 -2.1711 -1.0401 0.0319 O.3 1 noname -0.2604 18 C13 -0.0728 -1.7652 1.0565 C.2 1 noname -0.0210 19 N4 -4.1328 1.8372 -3.2937 N.3 1 noname -0.0332 20 C14 -4.4447 3.1054 -3.6298 C.2 1 noname 0.0353 21 C15 -3.2773 5.3087 -3.0409 C.2 1 noname -0.0004 22 C16 -2.3372 -1.9371 -1.0963 C.3 1 noname 0.0785 23 C17 -4.9486 0.7136 -3.6655 C.3 1 noname 0.0347 24 O3 -5.4276 3.4860 -4.3017 O.2 1 noname -0.2865 25 C18 -3.0372 -1.2217 -2.2225 C.3 1 noname 0.0255 26 C19 -3.3881 -3.0131 -0.8317 C.3 1 noname -0.0095 27 C20 -5.4104 -0.3024 -2.5699 C.3 1 noname 0.0133 28 N5 -4.3639 -0.9209 -1.6717 N.3 1 noname -0.2965 29 C21 -4.7036 -2.2167 -1.0300 C.3 1 noname 0.0095 30 C22 -5.3528 -1.9572 0.3309 C.3 1 noname -0.0494 31 H1 2.5928 2.0278 -0.1260 H 1 noname 0.1375 32 H2 2.9587 -0.1379 0.9309 H 1 noname 0.0640 33 H3 -0.4307 5.3857 -1.1029 H 1 noname 0.0630 34 H4 1.9251 -2.2611 1.7708 H 1 noname 0.0624 35 H5 -2.5714 0.9367 -2.3252 H 1 noname 0.1482 36 H6 -2.0251 6.9130 -2.2522 H 1 noname 0.0623 37 H7 -0.5200 -2.6837 1.4367 H 1 noname 0.0650 38 H8 -3.9735 5.9677 -3.5596 H 1 noname 0.0631 39 H9 -1.3175 -2.2822 -1.2678 H 1 noname 0.0622 40 H10 -5.8532 1.1894 -4.0443 H 1 noname 0.0464 41 H11 -4.2991 0.1601 -4.3437 H 1 noname 0.0464 42 H12 -2.5293 -0.2729 -2.3954 H 1 noname 0.0457 43 H13 -3.1734 -1.9247 -3.0444 H 1 noname 0.0457 44 H14 -3.3130 -3.7637 -1.6186 H 1 noname 0.0309 45 H15 -3.3152 -3.3109 0.2143 H 1 noname 0.0309 46 H16 -6.0400 0.2696 -1.8883 H 1 noname 0.0444 47 H17 -5.8265 -1.1499 -3.1146 H 1 noname 0.0444 48 H18 -5.4071 -2.7474 -1.6717 H 1 noname 0.0465 49 H19 -5.5820 -2.9084 0.8114 H 1 noname 0.0246 50 H20 -4.6662 -1.3892 0.9586 H 1 noname 0.0246 51 H21 -6.2727 -1.3892 0.1922 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 8 1 10 7 10 2 11 7 11 1 12 8 12 1 13 9 13 2 14 10 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 12 18 2 19 13 18 1 20 14 19 1 21 15 20 1 22 15 21 2 23 16 21 1 24 22 17 1 25 19 23 1 26 19 20 1 27 20 24 2 28 22 25 1 29 22 26 1 30 23 27 1 31 25 28 1 32 26 29 1 33 27 28 1 34 28 29 1 35 29 30 1 36 3 31 1 37 9 32 1 38 11 33 1 39 13 34 1 40 14 35 1 41 16 36 1 42 18 37 1 43 21 38 1 44 22 39 1 45 23 40 1 46 23 41 1 47 25 42 1 48 25 43 1 49 26 44 1 50 26 45 1 51 27 46 1 52 27 47 1 53 29 48 1 54 30 49 1 55 30 50 1 56 30 51 1 @SUBSTRUCTURE 1 noname 1