@MOLECULE 136471 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7652 -3.9761 1.6876 O.2 1 noname -0.2288 2 C1 -0.1898 -4.2363 0.6088 C.2 1 noname 0.1418 3 O2 0.6982 -5.3029 0.3365 O.3 1 noname -0.1841 4 N1 -0.2820 -3.5202 -0.6304 N.3 1 noname -0.0666 5 C2 0.2615 -5.7552 -0.9449 C.3 1 noname 0.0810 6 C3 -0.3524 -2.1045 -0.6163 C.2 1 noname 0.0805 7 C4 -0.2512 -4.5113 -1.7123 C.3 1 noname 0.0830 8 N2 -0.5777 -1.4327 0.5749 N.2 1 noname -0.1905 9 C5 -0.1537 -1.2868 -1.7740 C.2 1 noname 0.0222 10 C6 0.6078 -4.2304 -2.9690 C.2 1 noname -0.0447 11 C7 -1.7497 -4.8780 -2.0330 C.3 1 noname -0.0392 12 C8 -0.5090 -0.0721 0.6941 C.2 1 noname 0.0195 13 C9 -0.0218 0.1099 -1.6488 C.2 1 noname -0.0349 14 C10 0.1865 -4.7088 -4.2758 C.2 1 noname -0.0506 15 C11 1.7886 -3.3914 -2.9363 C.2 1 noname -0.0506 16 N3 -0.1626 0.6405 -0.3974 N.3 1 noname -0.0582 17 C12 -0.7208 0.8060 1.7765 C.2 1 noname 0.0612 18 C13 0.7843 -4.2794 -5.4975 C.2 1 noname -0.0588 19 C14 2.3971 -2.9100 -4.1392 C.2 1 noname -0.0588 20 N4 0.0037 1.8696 -0.0668 N.2 1 noname -0.2970 21 C15 -1.2909 0.5399 3.0750 C.2 1 noname -0.0157 22 C16 -0.3040 2.0310 1.2376 C.2 1 noname 0.0444 23 C17 1.8623 -3.3572 -5.3929 C.2 1 noname -0.0612 24 C18 -1.6139 1.5595 4.0478 C.2 1 noname -0.0226 25 C19 -1.5759 -0.8374 3.3497 C.2 1 noname -0.0226 26 C20 -2.2871 1.1850 5.2461 C.2 1 noname -0.0105 27 C21 -2.2426 -1.2232 4.5318 C.2 1 noname -0.0105 28 C22 -2.6285 -0.1978 5.4466 C.2 1 noname -0.0068 29 C23 -3.4560 -0.5606 6.5376 C.2 1 noname 0.0894 30 N5 -3.6273 -1.7873 7.0645 N.2 1 noname -0.2830 31 N6 -4.2915 0.2701 7.1808 N.2 1 noname -0.1855 32 N7 -4.5242 -1.7136 7.9934 N.3 1 noname -0.0100 33 C24 -4.9610 -0.4496 8.0886 C.2 1 noname -0.0112 34 H1 1.1512 -6.1327 -1.4489 H 1 noname 0.0597 35 H2 -0.5816 -6.4200 -0.7569 H 1 noname 0.0597 36 H3 -0.1021 -1.7347 -2.7664 H 1 noname 0.0670 37 H4 -2.2984 -5.0123 -1.1008 H 1 noname 0.0254 38 H5 -2.2052 -4.0732 -2.6100 H 1 noname 0.0254 39 H6 -1.7821 -5.8022 -2.6100 H 1 noname 0.0254 40 H7 0.1837 0.7625 -2.4973 H 1 noname 0.0815 41 H8 -0.6258 -5.4323 -4.3436 H 1 noname 0.0626 42 H9 2.2316 -3.1146 -1.9797 H 1 noname 0.0626 43 H10 0.4339 -4.6390 -6.4650 H 1 noname 0.0622 44 H11 3.2426 -2.2232 -4.1017 H 1 noname 0.0622 45 H12 -0.2290 2.9829 1.7632 H 1 noname 0.0864 46 H13 2.2988 -2.9756 -6.3159 H 1 noname 0.0622 47 H14 -1.3515 2.6038 3.8788 H 1 noname 0.0629 48 H15 -1.2781 -1.6109 2.6417 H 1 noname 0.0629 49 H16 -2.5354 1.9394 5.9927 H 1 noname 0.0630 50 H17 -2.4517 -2.2743 4.7308 H 1 noname 0.0630 51 H18 -4.8290 -2.5023 8.5459 H 1 noname 0.1766 52 H19 -5.7197 -0.0763 8.7764 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 7 11 1 12 8 12 1 13 9 13 2 14 10 14 2 15 10 15 1 16 12 16 1 17 12 17 2 18 13 16 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 1 23 17 22 1 24 18 23 2 25 19 23 1 26 20 22 2 27 21 24 2 28 21 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 30 32 1 37 31 33 2 38 32 33 1 39 5 34 1 40 5 35 1 41 9 36 1 42 11 37 1 43 11 38 1 44 11 39 1 45 13 40 1 46 14 41 1 47 15 42 1 48 18 43 1 49 19 44 1 50 22 45 1 51 23 46 1 52 24 47 1 53 25 48 1 54 26 49 1 55 27 50 1 56 32 51 1 57 33 52 1 @SUBSTRUCTURE 1 noname 1