@MOLECULE 111749 52 55 1 SMALL USER_CHARGES @ATOM 1 N1 -1.6296 -2.6815 2.8148 N.2 1 noname -0.2403 2 C1 -2.2341 -2.5349 1.5907 C.2 1 noname 0.0564 3 C2 -0.9858 -3.8258 3.1704 C.2 1 noname 0.0410 4 N2 -2.7375 -1.3095 1.2950 N.3 1 noname -0.0882 5 C3 -2.2523 -3.5932 0.6361 C.2 1 noname 0.0229 6 N3 -0.9702 -4.8351 2.2520 N.2 1 noname -0.2610 7 C4 -4.1450 -0.9865 1.4356 C.3 1 noname 0.0178 8 C5 -1.7718 -0.2911 0.9733 C.3 1 noname 0.0178 9 C6 -2.8426 -3.4920 -0.5234 C.1 1 noname -0.0112 10 C7 -1.5701 -4.7685 1.0241 C.2 1 noname 0.0319 11 C8 -4.2877 0.1932 2.4629 C.3 1 noname 0.0164 12 C9 -1.8184 0.6935 2.1689 C.3 1 noname 0.0164 13 C10 -3.3927 -3.3826 -1.5734 C.1 1 noname -0.0264 14 C11 -1.5056 -5.9099 0.1160 C.3 1 noname 0.0469 15 N4 -3.1795 1.1668 2.3835 N.3 1 noname -0.1308 16 C12 -3.9791 -3.2625 -2.7005 C.2 1 noname -0.0258 17 C13 -0.2634 -5.7880 -0.7689 C.3 1 noname -0.0597 18 C14 -3.3603 2.5375 2.4844 C.2 1 noname -0.0143 19 C15 -4.3249 -1.9672 -3.1832 C.2 1 noname 0.0130 20 C16 -4.2822 -4.4328 -3.4684 C.2 1 noname -0.0243 21 C17 -2.7053 3.3145 3.5211 C.2 1 noname -0.0330 22 C18 -4.1772 3.1632 1.4805 C.2 1 noname -0.0330 23 N5 -4.9557 -1.8929 -4.4057 N.2 1 noname -0.2633 24 C19 -4.9377 -4.3243 -4.7338 C.2 1 noname -0.0315 25 C20 -2.8584 4.7288 3.5081 C.2 1 noname -0.0057 26 C21 -4.3065 4.5765 1.5050 C.2 1 noname -0.0057 27 C22 -5.2636 -3.0088 -5.1745 C.2 1 noname 0.0173 28 N6 -3.6394 5.2634 2.4998 N.2 1 noname -0.2880 29 N7 -5.8790 -2.8447 -6.3535 N.3 1 noname -0.1209 30 H1 -0.5059 -3.9290 4.1436 H 1 noname 0.1062 31 H2 -4.4627 -0.6278 0.4566 H 1 noname 0.0448 32 H3 -4.6077 -1.8739 1.8674 H 1 noname 0.0448 33 H4 -0.7977 -0.7799 0.9571 H 1 noname 0.0448 34 H5 -2.1411 0.2179 0.0830 H 1 noname 0.0448 35 H6 -5.1764 0.7583 2.1818 H 1 noname 0.0448 36 H7 -4.2093 -0.2384 3.4607 H 1 noname 0.0448 37 H8 -1.5596 0.1343 3.0680 H 1 noname 0.0448 38 H9 -1.2433 1.5771 1.8921 H 1 noname 0.0448 39 H10 -1.3749 -6.7885 0.7477 H 1 noname 0.0329 40 H11 -2.3795 -5.8285 -0.5304 H 1 noname 0.0329 41 H12 0.6231 -5.7010 -0.1407 H 1 noname 0.0234 42 H13 -0.1772 -6.6738 -1.3982 H 1 noname 0.0234 43 H14 -0.3510 -4.9024 -1.3982 H 1 noname 0.0234 44 H15 -4.1115 -1.0530 -2.6293 H 1 noname 0.0853 45 H16 -4.0112 -5.4167 -3.0856 H 1 noname 0.0637 46 H17 -2.1062 2.8420 4.2994 H 1 noname 0.0655 47 H18 -4.6882 2.5779 0.7162 H 1 noname 0.0655 48 H19 -5.1774 -5.2022 -5.3338 H 1 noname 0.0656 49 H20 -2.3925 5.3813 4.2465 H 1 noname 0.0839 50 H21 -4.9050 5.1223 0.7756 H 1 noname 0.0839 51 H22 -6.8863 -2.7828 -6.3930 H 1 noname 0.1257 52 H23 -5.3356 -2.7828 -7.2025 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 2 28 23 27 2 29 24 27 1 30 25 28 2 31 26 28 1 32 27 29 1 33 3 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 22 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1