@MOLECULE 111627 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 5.9694 -4.8156 2.5587 O.3 1 noname -0.3903 2 C1 4.6304 -4.3441 2.5908 C.3 1 noname 0.0596 3 C2 4.4356 -3.4444 3.8129 C.3 1 noname -0.0217 4 C3 4.3401 -3.5457 1.3183 C.3 1 noname -0.0363 5 C4 3.6725 -5.5342 2.6757 C.3 1 noname -0.0363 6 C5 2.9928 -2.9365 3.8475 C.3 1 noname -0.0362 7 C6 2.0134 -4.1533 3.9343 C.3 1 noname -0.0369 8 C7 2.8705 -1.7858 4.8989 C.3 1 noname -0.0369 9 C8 0.7216 -3.9364 4.7995 C.3 1 noname 0.0048 10 C9 1.8576 -2.0752 6.0430 C.3 1 noname 0.0048 11 N1 0.6544 -2.6761 5.5172 N.3 1 noname -0.0900 12 C10 -0.4842 -1.9233 5.5928 C.2 1 noname 0.0563 13 N2 -0.5735 -0.8801 4.7042 N.2 1 noname -0.2405 14 C11 -1.4835 -2.1149 6.5954 C.2 1 noname 0.0226 15 C12 -1.5740 0.0425 4.7489 C.2 1 noname 0.0409 16 C13 -1.4535 -3.1065 7.4416 C.1 1 noname -0.0112 17 C14 -2.5136 -1.1422 6.6307 C.2 1 noname 0.0318 18 N3 -2.5133 -0.1167 5.7252 N.2 1 noname -0.2612 19 C15 -1.4130 -4.0206 8.2001 C.1 1 noname -0.0264 20 C16 -3.5729 -1.2345 7.6311 C.3 1 noname 0.0469 21 C17 -1.3665 -5.0041 9.0134 C.2 1 noname -0.0258 22 C18 -3.1565 -0.4665 8.8872 C.3 1 noname -0.0597 23 C19 -0.3768 -6.0147 8.8445 C.2 1 noname 0.0130 24 C20 -2.3103 -5.0798 10.0869 C.2 1 noname -0.0243 25 N4 -0.3689 -7.0538 9.7483 N.2 1 noname -0.2633 26 C21 -2.2779 -6.1701 11.0095 C.2 1 noname -0.0315 27 C22 -1.2705 -7.1558 10.7999 C.2 1 noname 0.0173 28 N5 -1.1914 -8.2018 11.6337 N.3 1 noname -0.1209 29 H1 6.2905 -4.9286 3.4563 H 1 noname 0.2108 30 H2 4.5683 -4.0749 4.6921 H 1 noname 0.0298 31 H3 5.0728 -2.5723 3.6664 H 1 noname 0.0298 32 H4 4.1520 -4.2327 0.4933 H 1 noname 0.0259 33 H5 3.4632 -2.9178 1.4754 H 1 noname 0.0259 34 H6 5.1986 -2.9178 1.0796 H 1 noname 0.0259 35 H7 3.4809 -5.7724 3.7220 H 1 noname 0.0259 36 H8 2.7339 -5.2810 2.1829 H 1 noname 0.0259 37 H9 4.1205 -6.3970 2.1829 H 1 noname 0.0259 38 H10 2.7046 -2.4513 2.9149 H 1 noname 0.0304 39 H11 1.6577 -4.3094 2.9159 H 1 noname 0.0282 40 H12 2.5742 -4.9381 4.4420 H 1 noname 0.0282 41 H13 3.8461 -1.7165 5.3799 H 1 noname 0.0282 42 H14 2.4673 -0.9295 4.3582 H 1 noname 0.0282 43 H15 -0.1204 -3.8896 4.1090 H 1 noname 0.0435 44 H16 0.7374 -4.6871 5.5897 H 1 noname 0.0435 45 H17 2.2953 -2.8333 6.6924 H 1 noname 0.0435 46 H18 1.5411 -1.1185 6.4585 H 1 noname 0.0435 47 H19 -1.6206 0.8676 4.0382 H 1 noname 0.1062 48 H20 -4.4349 -0.7227 7.2030 H 1 noname 0.0329 49 H21 -3.6423 -2.2890 7.8979 H 1 noname 0.0329 50 H22 -2.8952 -1.1730 9.6751 H 1 noname 0.0234 51 H23 -2.2940 0.1603 8.6605 H 1 noname 0.0234 52 H24 -3.9835 0.1603 9.2208 H 1 noname 0.0234 53 H25 0.3591 -5.9933 8.0406 H 1 noname 0.0853 54 H26 -3.0617 -4.2988 10.2031 H 1 noname 0.0637 55 H27 -2.9875 -6.2462 11.8334 H 1 noname 0.0656 56 H28 -2.0338 -8.6619 11.9479 H 1 noname 0.1257 57 H29 -0.2894 -8.5300 11.9479 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 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 20 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 1 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 4 34 1 37 5 35 1 38 5 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 7 40 1 43 8 41 1 44 8 42 1 45 9 43 1 46 9 44 1 47 10 45 1 48 10 46 1 49 15 47 1 50 20 48 1 51 20 49 1 52 22 50 1 53 22 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 26 55 1 58 28 56 1 59 28 57 1 @SUBSTRUCTURE 1 noname 1