@MOLECULE 50355494 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 11.4437 -1.7382 2.2201 S.3 1 noname -0.1713 2 C1 10.6041 -0.4639 3.1075 C.2 1 noname 0.0813 3 C2 11.0917 -3.0807 3.3065 C.2 1 noname 0.0533 4 N1 10.2410 -1.0837 4.2602 N.2 1 noname -0.2120 5 C3 9.9944 0.7883 2.5533 C.3 1 noname 0.0645 6 C4 10.4800 -2.4205 4.3868 C.2 1 noname 0.0340 7 N2 8.6113 1.0507 3.0076 N.3 1 noname -0.0517 8 C5 10.7895 2.0704 2.8156 C.3 1 noname -0.0427 9 C6 7.8088 -0.0565 2.4920 C.2 1 noname 0.0418 10 O1 8.2105 -0.8165 1.5845 O.2 1 noname -0.2738 11 N3 6.5521 -0.1975 3.0973 N.3 1 noname -0.1290 12 C7 5.8011 -1.3057 3.0025 C.2 1 noname -0.0007 13 C8 4.4460 -0.9366 2.8352 C.2 1 noname 0.0343 14 C9 6.2740 -2.6664 3.0067 C.2 1 noname -0.0154 15 O2 4.0590 0.3552 2.8984 O.3 1 noname -0.2686 16 C10 3.5170 -1.9660 2.6006 C.2 1 noname 0.0125 17 C11 5.3259 -3.6939 2.7739 C.2 1 noname -0.0279 18 C12 3.7269 0.6847 4.2391 C.3 1 noname 0.0424 19 C13 3.9660 -3.3396 2.5565 C.2 1 noname 0.0123 20 O3 3.1794 -4.4541 2.3024 O.3 1 noname -0.2007 21 C14 1.8362 -4.1996 2.2041 C.2 1 noname 0.0162 22 C15 1.0457 -4.0146 3.3743 C.2 1 noname 0.0029 23 C16 1.3471 -3.9091 0.8993 C.2 1 noname -0.0067 24 C17 -0.2782 -3.4618 3.1850 C.2 1 noname 0.0407 25 C18 1.5282 -4.2626 4.7053 C.2 1 noname 0.0232 26 C19 0.0732 -3.3176 0.7841 C.2 1 noname -0.0053 27 N4 -0.6610 -3.1087 1.9169 N.2 1 noname -0.2642 28 C20 -1.1474 -3.2313 4.2881 C.2 1 noname 0.0344 29 C21 0.6613 -4.0118 5.8044 C.2 1 noname 0.0424 30 C22 -0.6620 -3.5251 5.5970 C.2 1 noname 0.0549 31 O4 1.0979 -4.2379 7.0616 O.3 1 noname -0.2658 32 O5 -1.4724 -3.3384 6.6605 O.3 1 noname -0.2634 33 C23 1.7030 -3.0589 7.5718 C.3 1 noname 0.0424 34 C24 -2.2006 -4.5304 6.9158 C.3 1 noname 0.0424 35 H1 11.2318 -4.1616 3.3098 H 1 noname 0.0756 36 H2 9.9762 0.5440 1.4912 H 1 noname 0.0543 37 H3 10.1965 -2.9351 5.3049 H 1 noname 0.0848 38 H4 8.2810 1.8296 3.5591 H 1 noname 0.1331 39 H5 10.8854 2.2250 3.8903 H 1 noname 0.0251 40 H6 11.7809 1.9803 2.3715 H 1 noname 0.0251 41 H7 10.2682 2.9184 2.3715 H 1 noname 0.0251 42 H8 6.1583 0.5558 3.6427 H 1 noname 0.1385 43 H9 7.3215 -2.9121 3.1813 H 1 noname 0.0641 44 H10 2.4689 -1.7042 2.4556 H 1 noname 0.0678 45 H11 5.6372 -4.7385 2.7623 H 1 noname 0.0650 46 H12 3.5846 -0.2305 4.8137 H 1 noname 0.0535 47 H13 4.5345 1.2689 4.6804 H 1 noname 0.0535 48 H14 2.8067 1.2689 4.2525 H 1 noname 0.0535 49 H15 1.9343 -4.1343 0.0091 H 1 noname 0.0666 50 H16 2.5375 -4.6357 4.8787 H 1 noname 0.0659 51 H17 -0.3431 -3.0223 -0.1790 H 1 noname 0.0840 52 H18 -2.1539 -2.8418 4.1352 H 1 noname 0.0674 53 H19 1.6892 -3.0857 8.6614 H 1 noname 0.0535 54 H20 2.7339 -2.9993 7.2228 H 1 noname 0.0535 55 H21 1.1503 -2.1867 7.2228 H 1 noname 0.0535 56 H22 -2.2906 -4.6778 7.9920 H 1 noname 0.0535 57 H23 -3.1946 -4.4503 6.4756 H 1 noname 0.0535 58 H24 -1.6756 -5.3782 6.4756 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 5 2 1 5 3 6 2 6 4 6 1 7 5 7 1 8 5 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 21 23 2 25 22 24 1 26 22 25 2 27 23 26 1 28 24 27 1 29 24 28 2 30 25 29 1 31 26 27 2 32 28 30 1 33 29 31 1 34 29 30 2 35 30 32 1 36 31 33 1 37 32 34 1 38 3 35 1 39 5 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 11 42 1 46 14 43 1 47 16 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 18 48 1 52 23 49 1 53 25 50 1 54 26 51 1 55 28 52 1 56 33 53 1 57 33 54 1 58 33 55 1 59 34 56 1 60 34 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1