@MOLECULE 127358 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 7.1882 2.6905 -1.1713 O.2 1 noname -0.2481 2 C1 6.1374 2.0149 -1.1288 C.2 1 noname 0.1386 3 N1 5.5106 1.5042 -2.2323 N.3 1 noname -0.0926 4 N2 5.4883 1.7034 0.0075 N.3 1 noname -0.1007 5 C2 5.9394 1.6536 -3.5808 C.2 1 noname -0.0155 6 C3 4.4451 0.8152 -1.7141 C.2 1 noname 0.0687 7 C4 4.4008 0.9985 -0.3357 C.2 1 noname 0.0569 8 C5 5.8791 2.0533 1.3163 C.3 1 noname 0.0008 9 C6 7.3386 1.5834 -3.9637 C.2 1 noname -0.0237 10 C7 4.9666 1.7969 -4.6422 C.2 1 noname -0.0237 11 C8 3.4843 -0.0613 -2.2716 C.2 1 noname 0.0579 12 C9 3.3479 0.5078 0.4661 C.2 1 noname 0.0391 13 C10 7.7372 1.5736 -5.3365 C.2 1 noname -0.0413 14 C11 5.3419 1.7980 -6.0210 C.2 1 noname -0.0413 15 N3 3.6485 -0.5996 -3.4817 N.2 1 noname -0.2116 16 C12 2.3768 -0.5122 -1.4908 C.2 1 noname 0.0322 17 N4 2.3640 -0.1961 -0.1702 N.2 1 noname -0.2273 18 C13 6.7263 1.6745 -6.3409 C.2 1 noname -0.0392 19 C14 2.8214 -1.5092 -4.0630 C.2 1 noname 0.0276 20 C15 1.3835 -1.3349 -2.0967 C.2 1 noname 0.0062 21 C16 7.1247 1.6504 -7.7452 C.3 1 noname 0.0766 22 C17 3.3652 -1.9668 -5.2773 C.2 1 noname 0.0215 23 C18 1.5986 -1.8412 -3.4128 C.2 1 noname 0.0024 24 C19 7.1319 0.3642 -8.1931 C.1 1 noname 0.0683 25 C20 6.1329 2.4724 -8.5709 C.3 1 noname -0.0426 26 C21 8.5258 2.2481 -7.8882 C.3 1 noname -0.0426 27 C22 4.7199 -2.2510 -5.4802 C.2 1 noname 0.0345 28 C23 2.7801 -2.0947 -6.5261 C.2 1 noname -0.0506 29 N5 7.1380 -0.7200 -8.5706 N.1 1 noname -0.1923 30 N6 4.9020 -2.5147 -6.7813 N.2 1 noname -0.2916 31 N7 3.7628 -2.4250 -7.3809 N.3 1 noname -0.0118 32 C24 3.5730 -2.6459 -8.7605 C.3 1 noname -0.0358 33 H1 6.0527 1.1479 1.8979 H 1 noname 0.0404 34 H2 6.7961 2.6412 1.2768 H 1 noname 0.0404 35 H3 5.0905 2.6412 1.7860 H 1 noname 0.0404 36 H4 8.1128 1.5367 -3.1978 H 1 noname 0.0639 37 H5 3.9111 1.9083 -4.3937 H 1 noname 0.0639 38 H6 3.2963 0.6674 1.5431 H 1 noname 0.0857 39 H7 8.7887 1.4909 -5.6113 H 1 noname 0.0626 40 H8 4.5926 1.8905 -6.8072 H 1 noname 0.0626 41 H9 0.4668 -1.5749 -1.5581 H 1 noname 0.0646 42 H10 0.8515 -2.4627 -3.9064 H 1 noname 0.0646 43 H11 5.4704 3.0214 -7.9018 H 1 noname 0.0250 44 H12 6.6788 3.1759 -9.1995 H 1 noname 0.0250 45 H13 5.5430 1.8054 -9.1995 H 1 noname 0.0250 46 H14 8.9469 2.4278 -6.8990 H 1 noname 0.0250 47 H15 9.1636 1.5526 -8.4338 H 1 noname 0.0250 48 H16 8.4652 3.1898 -8.4338 H 1 noname 0.0250 49 H17 5.5154 -2.2649 -4.7351 H 1 noname 0.0863 50 H18 1.7312 -1.9592 -6.7897 H 1 noname 0.0816 51 H19 3.5461 -3.7179 -8.9565 H 1 noname 0.0453 52 H20 2.6315 -2.1954 -9.0745 H 1 noname 0.0453 53 H21 4.3948 -2.1954 -9.3171 H 1 noname 0.0453 @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 2 9 5 10 1 10 6 11 1 11 6 7 2 12 7 12 1 13 9 13 1 14 10 14 2 15 11 15 2 16 11 16 1 17 12 17 2 18 13 18 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 17 1 23 18 21 1 24 19 22 1 25 19 23 2 26 20 23 1 27 21 24 1 28 21 25 1 29 21 26 1 30 22 27 1 31 22 28 2 32 24 29 3 33 27 30 2 34 28 31 1 35 30 31 1 36 31 32 1 37 8 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 10 37 1 42 12 38 1 43 13 39 1 44 14 40 1 45 20 41 1 46 23 42 1 47 25 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 32 51 1 56 32 52 1 57 32 53 1 @SUBSTRUCTURE 1 noname 1