@MOLECULE 245472 46 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.6253 1.2133 -1.6112 O.2 1 noname -0.2509 2 C1 1.3853 1.1754 -0.3850 C.2 1 noname 0.1308 3 N1 1.6980 0.1314 0.4323 N.3 1 noname -0.1034 4 N2 0.7825 2.1617 0.3071 N.3 1 noname -0.1054 5 C2 1.3068 0.4928 1.6769 C.2 1 noname 0.0297 6 C3 2.3013 -1.1423 0.0856 C.3 1 noname 0.0485 7 C4 0.7010 1.7476 1.5770 C.2 1 noname 0.0326 8 C5 0.3256 3.3924 -0.2072 C.3 1 noname 0.0008 9 C6 1.4085 -0.1263 2.9542 C.2 1 noname 0.0154 10 C7 1.3541 -2.1680 -0.5405 C.3 1 noname 0.0131 11 C8 3.1833 -1.2972 -1.1568 C.3 1 noname 0.0131 12 C9 0.1099 2.4019 2.6766 C.2 1 noname 0.0271 13 C10 0.7786 0.5497 4.0587 C.2 1 noname 0.0403 14 C11 2.1225 -1.3121 3.2023 C.2 1 noname -0.0119 15 N3 2.1845 -2.1973 -1.7527 N.3 1 noname -0.3134 16 N4 0.1661 1.7521 3.8739 N.2 1 noname -0.2397 17 C12 0.7874 0.0468 5.3841 C.2 1 noname -0.0080 18 C13 2.2197 -1.8475 4.5269 C.2 1 noname -0.0328 19 C14 1.5192 -1.1467 5.5766 C.2 1 noname -0.0286 20 C15 3.0144 -3.0447 4.7786 C.2 1 noname -0.0382 21 C16 3.1594 -3.5959 6.0969 C.2 1 noname 0.0031 22 C17 3.7670 -3.6980 3.7377 C.2 1 noname -0.0222 23 N5 3.8912 -4.7274 6.3365 N.2 1 noname -0.2529 24 C18 4.6266 -4.7653 4.0494 C.2 1 noname -0.0067 25 C19 4.5754 -5.3201 5.3201 C.2 1 noname 0.0558 26 C20 5.6001 -5.4120 3.3149 C.2 1 noname -0.0327 27 N6 5.4065 -6.3639 5.3493 N.3 1 noname -0.0431 28 C21 6.0815 -6.4051 4.1670 C.2 1 noname -0.1139 29 H1 2.7390 -1.2031 1.0820 H 1 noname 0.0503 30 H2 0.0774 4.0610 0.6171 H 1 noname 0.0404 31 H3 1.1074 3.8436 -0.8182 H 1 noname 0.0404 32 H4 -0.5613 3.2241 -0.8182 H 1 noname 0.0404 33 H5 1.4116 -3.1244 -0.0206 H 1 noname 0.0444 34 H6 0.3830 -1.7240 -0.7590 H 1 noname 0.0444 35 H7 3.2360 -0.3656 -1.7203 H 1 noname 0.0444 36 H8 4.0960 -1.8463 -0.9251 H 1 noname 0.0444 37 H9 -0.3735 3.3760 2.6036 H 1 noname 0.0857 38 H10 2.6024 -1.8182 2.3647 H 1 noname 0.0636 39 H11 2.1011 -2.6574 -2.6480 H 1 noname 0.1223 40 H12 0.2658 0.5450 6.2013 H 1 noname 0.0645 41 H13 1.5448 -1.5485 6.5895 H 1 noname 0.0629 42 H14 2.6885 -3.1301 6.9627 H 1 noname 0.0846 43 H15 3.6847 -3.3800 2.6984 H 1 noname 0.0637 44 H16 5.9163 -5.1894 2.2957 H 1 noname 0.0643 45 H17 5.5063 -7.0048 6.1235 H 1 noname 0.1537 46 H18 6.8761 -7.1159 3.9402 H 1 noname 0.0789 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 15 1 17 12 16 2 18 13 17 2 19 13 16 1 20 14 18 1 21 17 19 1 22 18 20 1 23 18 19 2 24 20 21 2 25 20 22 1 26 21 23 1 27 22 24 2 28 23 25 2 29 24 26 1 30 24 25 1 31 25 27 1 32 26 28 2 33 27 28 1 34 6 29 1 35 8 30 1 36 8 31 1 37 8 32 1 38 10 33 1 39 10 34 1 40 11 35 1 41 11 36 1 42 12 37 1 43 14 38 1 44 15 39 1 45 17 40 1 46 19 41 1 47 21 42 1 48 22 43 1 49 26 44 1 50 27 45 1 51 28 46 1 @SUBSTRUCTURE 1 noname 1