@MOLECULE 136397 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1117 -4.3126 1.5646 O.2 1 noname -0.2701 2 C1 -0.4334 -4.4767 0.5275 C.2 1 noname 0.0533 3 N1 -0.3276 -3.6376 -0.6214 N.3 1 noname -0.0943 4 N2 0.4594 -5.5787 0.1739 N.3 1 noname -0.0448 5 C2 0.0042 -2.2837 -0.5515 C.2 1 noname 0.0793 6 C3 -0.4828 -4.5032 -1.7614 C.3 1 noname 0.0405 7 C4 0.1488 -5.7939 -1.2425 C.3 1 noname 0.0239 8 C5 1.3853 -6.2619 0.9889 C.3 1 noname 0.0093 9 N3 -0.2757 -1.6380 0.6344 N.2 1 noname -0.1934 10 C6 0.6318 -1.5609 -1.6182 C.2 1 noname 0.0195 11 C7 0.1349 -4.2588 -3.1613 C.3 1 noname -0.0292 12 C8 2.7436 -5.5616 0.9152 C.3 1 noname -0.0165 13 C9 0.0506 -0.3306 0.7763 C.2 1 noname 0.0193 14 C10 0.9500 -0.2035 -1.4412 C.2 1 noname -0.0355 15 C11 -0.2591 -5.4016 -4.0991 C.3 1 noname -0.0612 16 C12 1.6591 -4.1988 -3.0427 C.3 1 noname -0.0612 17 C13 3.7482 -6.3029 1.7995 C.3 1 noname 0.0444 18 N4 0.6362 0.3497 -0.2370 N.3 1 noname -0.0601 19 C14 -0.1088 0.5293 1.8539 C.2 1 noname 0.0611 20 O2 5.0089 -5.6529 1.7312 O.3 1 noname -0.3962 21 N5 0.8544 1.5744 0.0922 N.2 1 noname -0.2973 22 C15 -0.6706 0.2235 3.1248 C.2 1 noname -0.0157 23 C16 0.4183 1.7317 1.3564 C.2 1 noname 0.0443 24 C17 -0.7402 1.2665 4.1100 C.2 1 noname -0.0226 25 C18 -1.1315 -1.1107 3.3860 C.2 1 noname -0.0226 26 C19 -1.2593 0.9802 5.3862 C.2 1 noname -0.0105 27 C20 -1.6478 -1.4179 4.6509 C.2 1 noname -0.0105 28 C21 -1.7150 -0.3607 5.6137 C.2 1 noname -0.0068 29 C22 -2.4829 -0.6528 6.7536 C.2 1 noname 0.0894 30 N6 -2.8114 -1.8932 7.1733 N.2 1 noname -0.2830 31 N7 -3.1782 0.2624 7.4530 N.2 1 noname -0.1855 32 N8 -3.8148 -1.7615 7.9673 N.3 1 noname -0.0100 33 C23 -4.0634 -0.4544 8.1530 C.2 1 noname -0.0112 34 H1 -1.5463 -4.3663 -1.9574 H 1 noname 0.0493 35 H2 1.1017 -5.9313 -1.7536 H 1 noname 0.0452 36 H3 -0.6079 -6.5776 -1.2804 H 1 noname 0.0452 37 H4 1.0051 -6.1599 2.0053 H 1 noname 0.0437 38 H5 1.4882 -7.2508 0.5421 H 1 noname 0.0437 39 H6 0.8677 -2.0446 -2.5661 H 1 noname 0.0670 40 H7 -0.2286 -3.3174 -3.5731 H 1 noname 0.0314 41 H8 3.0942 -5.6623 -0.1119 H 1 noname 0.0303 42 H9 2.6112 -4.5714 1.3512 H 1 noname 0.0303 43 H10 1.4250 0.4012 -2.2137 H 1 noname 0.0815 44 H11 -0.5580 -6.2686 -3.5099 H 1 noname 0.0234 45 H12 -1.0914 -5.0852 -4.7278 H 1 noname 0.0234 46 H13 0.5914 -5.6653 -4.7278 H 1 noname 0.0234 47 H14 1.9415 -4.1877 -1.9900 H 1 noname 0.0234 48 H15 2.0959 -5.0723 -3.5268 H 1 noname 0.0234 49 H16 2.0259 -3.2937 -3.5268 H 1 noname 0.0234 50 H17 3.4249 -6.2020 2.8356 H 1 noname 0.0563 51 H18 3.9079 -7.2929 1.3724 H 1 noname 0.0563 52 H19 5.3317 -5.4864 2.6198 H 1 noname 0.2100 53 H20 0.4817 2.6796 1.8909 H 1 noname 0.0864 54 H21 -0.3982 2.2776 3.8888 H 1 noname 0.0629 55 H22 -1.0894 -1.8898 2.6248 H 1 noname 0.0629 56 H23 -1.3057 1.7524 6.1541 H 1 noname 0.0630 57 H24 -1.9812 -2.4311 4.8753 H 1 noname 0.0630 58 H25 -4.3151 -2.5407 8.3704 H 1 noname 0.1766 59 H26 -4.8581 -0.0407 8.7738 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 13 19 2 20 14 18 1 21 17 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 21 23 2 26 22 24 2 27 22 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 32 33 1 38 6 34 1 39 7 35 1 40 7 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 16 49 1 54 17 50 1 55 17 51 1 56 20 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 32 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1