@MOLECULE 136444 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1136 -4.2714 1.5582 O.2 1 noname -0.2293 2 C1 -0.3735 -4.3795 0.5567 C.2 1 noname 0.1401 3 O2 0.6520 -5.3335 0.3036 O.3 1 noname -0.1849 4 N1 -0.3422 -3.5788 -0.6219 N.3 1 noname -0.0699 5 C2 0.4312 -5.6694 -1.0662 C.3 1 noname 0.0743 6 C3 -0.2058 -2.1910 -0.6119 C.2 1 noname 0.0801 7 C4 -0.3269 -4.5118 -1.7136 C.3 1 noname 0.0498 8 N2 -0.6272 -1.5331 0.5242 N.2 1 noname -0.1913 9 C5 0.3676 -1.4431 -1.6925 C.2 1 noname 0.0215 10 C6 0.3359 -4.2660 -3.0931 C.3 1 noname -0.0371 11 C7 -0.4899 -0.1867 0.6042 C.2 1 noname 0.0194 12 C8 0.4890 -0.0481 -1.5795 C.2 1 noname -0.0351 13 C9 0.1358 -5.4956 -3.9814 C.3 1 noname -0.0638 14 N3 0.0457 0.5153 -0.4223 N.3 1 noname -0.0587 15 C10 -0.8169 0.6981 1.6216 C.2 1 noname 0.0612 16 N4 0.0799 1.7738 -0.1563 N.2 1 noname -0.2971 17 C11 -1.3933 0.3846 2.8838 C.2 1 noname -0.0157 18 C12 -0.4340 1.9347 1.0771 C.2 1 noname 0.0444 19 C13 -1.6513 1.4575 3.8031 C.2 1 noname -0.0226 20 C14 -1.6812 -0.9851 3.2023 C.2 1 noname -0.0226 21 C15 -2.1882 1.1685 5.0712 C.2 1 noname -0.0105 22 C16 -2.2118 -1.2949 4.4604 C.2 1 noname -0.0105 23 C17 -2.4687 -0.2087 5.3566 C.2 1 noname -0.0068 24 C18 -3.2447 -0.5449 6.4785 C.2 1 noname 0.0894 25 N5 -3.4221 -1.7955 6.9557 N.2 1 noname -0.2830 26 N6 -4.0908 0.3006 7.0948 N.2 1 noname -0.1855 27 N7 -4.4713 -1.7625 7.6990 N.3 1 noname -0.0100 28 C19 -4.9036 -0.4945 7.7984 C.2 1 noname -0.0112 29 H1 1.4186 -5.7291 -1.5239 H 1 noname 0.0590 30 H2 -0.2204 -6.5432 -1.0601 H 1 noname 0.0590 31 H3 -1.3829 -4.5277 -1.9836 H 1 noname 0.0501 32 H4 0.7118 -1.9361 -2.6016 H 1 noname 0.0670 33 H5 -0.2079 -3.4488 -3.5669 H 1 noname 0.0281 34 H6 1.4086 -4.1790 -2.9203 H 1 noname 0.0281 35 H7 0.9136 0.5774 -2.3647 H 1 noname 0.0815 36 H8 -0.0075 -6.3764 -3.3556 H 1 noname 0.0231 37 H9 -0.7422 -5.3502 -4.6107 H 1 noname 0.0231 38 H10 1.0147 -5.6360 -4.6107 H 1 noname 0.0231 39 H11 -0.5254 2.9089 1.5574 H 1 noname 0.0864 40 H12 -1.4391 2.4932 3.5378 H 1 noname 0.0629 41 H13 -1.4970 -1.7891 2.4897 H 1 noname 0.0629 42 H14 -2.3760 1.9655 5.7907 H 1 noname 0.0630 43 H15 -2.4151 -2.3315 4.7291 H 1 noname 0.0630 44 H16 -4.8803 -2.5814 8.1259 H 1 noname 0.1766 45 H17 -5.7762 -0.1630 8.3612 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 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 14 1 17 14 16 1 18 15 17 1 19 15 18 1 20 16 18 2 21 17 19 2 22 17 20 1 23 19 21 1 24 20 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 28 1 33 5 29 1 34 5 30 1 35 7 31 1 36 9 32 1 37 10 33 1 38 10 34 1 39 12 35 1 40 13 36 1 41 13 37 1 42 13 38 1 43 18 39 1 44 19 40 1 45 20 41 1 46 21 42 1 47 22 43 1 48 27 44 1 49 28 45 1 @SUBSTRUCTURE 1 noname 1