@MOLECULE 136380 51 55 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 -0.0698 5 C2 0.4312 -5.6694 -1.0662 C.3 1 noname 0.0746 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 0.0523 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 -0.0281 11 C7 -0.4899 -0.1867 0.6042 C.2 1 noname 0.0187 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 -0.0612 14 C10 1.8327 -4.0131 -2.9019 C.3 1 noname -0.0612 15 N3 0.0457 0.5153 -0.4223 N.3 1 noname -0.0591 16 C11 -0.8169 0.6981 1.6216 C.2 1 noname 0.0611 17 N4 0.0799 1.7738 -0.1563 N.2 1 noname -0.2971 18 C12 -1.3933 0.3846 2.8838 C.2 1 noname -0.0249 19 C13 -0.4340 1.9347 1.0771 C.2 1 noname 0.0444 20 C14 -1.6513 1.4575 3.8031 C.2 1 noname -0.0247 21 C15 -1.6812 -0.9851 3.2023 C.2 1 noname -0.0247 22 C16 -2.1882 1.1685 5.0712 C.2 1 noname -0.0207 23 C17 -2.2118 -1.2949 4.4604 C.2 1 noname -0.0207 24 C18 -2.4687 -0.2087 5.3566 C.2 1 noname -0.0102 25 C19 -3.2447 -0.5449 6.4785 C.2 1 noname -0.0027 26 N5 -3.4221 -1.7955 6.9557 N.2 1 noname -0.1717 27 N6 -4.0908 0.3006 7.0948 N.3 1 noname -0.0119 28 N7 -4.4713 -1.7625 7.6990 N.2 1 noname -0.1823 29 C20 -4.9036 -0.4945 7.7984 C.2 1 noname -0.0130 30 C21 -6.0733 -0.0550 8.5535 C.3 1 noname 0.0504 31 H1 1.4186 -5.7291 -1.5239 H 1 noname 0.0590 32 H2 -0.2204 -6.5432 -1.0601 H 1 noname 0.0590 33 H3 -1.3829 -4.5277 -1.9836 H 1 noname 0.0504 34 H4 0.7118 -1.9361 -2.6016 H 1 noname 0.0670 35 H5 -0.1136 -3.3990 -3.5771 H 1 noname 0.0314 36 H6 0.9136 0.5774 -2.3647 H 1 noname 0.0815 37 H7 -0.0075 -6.3764 -3.3556 H 1 noname 0.0234 38 H8 -0.7422 -5.3502 -4.6107 H 1 noname 0.0234 39 H9 1.0147 -5.6360 -4.6107 H 1 noname 0.0234 40 H10 2.0615 -3.9744 -1.8369 H 1 noname 0.0234 41 H11 2.3998 -4.8199 -3.3663 H 1 noname 0.0234 42 H12 2.1032 -3.0648 -3.3663 H 1 noname 0.0234 43 H13 -0.5254 2.9089 1.5574 H 1 noname 0.0864 44 H14 -1.4391 2.4932 3.5378 H 1 noname 0.0629 45 H15 -1.4970 -1.7891 2.4897 H 1 noname 0.0629 46 H16 -2.3760 1.9655 5.7907 H 1 noname 0.0630 47 H17 -2.4151 -2.3315 4.7291 H 1 noname 0.0630 48 H18 -4.1112 1.3089 7.0410 H 1 noname 0.1556 49 H19 -5.8668 -0.1326 9.6210 H 1 noname 0.0310 50 H20 -6.3001 0.9810 8.3017 H 1 noname 0.0310 51 H21 -6.9262 -0.6852 8.3017 H 1 noname 0.0310 @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 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 19 2 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 1 33 28 29 2 34 29 30 1 35 5 31 1 36 5 32 1 37 7 33 1 38 9 34 1 39 10 35 1 40 12 36 1 41 13 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 14 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 22 46 1 51 23 47 1 52 27 48 1 53 30 49 1 54 30 50 1 55 30 51 1 @SUBSTRUCTURE 1 noname 1