@MOLECULE 125354 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4063 3.0929 1.0222 O.3 1 noname -0.2686 2 C1 -0.0913 2.0196 0.2664 C.2 1 noname 0.0315 3 C2 -0.7412 2.6660 2.3344 C.3 1 noname 0.0424 4 C3 -1.0685 1.3162 -0.4826 C.2 1 noname 0.0010 5 C4 1.2513 1.5238 0.1739 C.2 1 noname -0.0086 6 N1 -0.7460 0.1947 -1.2225 N.2 1 noname -0.2480 7 C5 1.5941 0.3771 -0.6258 C.2 1 noname 0.0119 8 C6 0.5271 -0.2971 -1.2988 C.2 1 noname -0.0150 9 N2 2.9219 -0.0179 -0.7391 N.3 1 noname 0.0157 10 C7 3.3380 -1.0688 -1.5139 C.2 1 noname 0.0541 11 N3 3.0159 -0.9887 -2.8504 N.2 1 noname -0.2511 12 C8 3.7514 -2.3147 -0.9426 C.2 1 noname 0.0020 13 C9 2.9679 -2.0694 -3.6851 C.2 1 noname 0.0042 14 C10 3.9932 -2.4398 0.4598 C.2 1 noname 0.0642 15 C11 3.7570 -3.4361 -1.8316 C.2 1 noname -0.0146 16 C12 3.3412 -3.3354 -3.1838 C.2 1 noname -0.0450 17 N4 4.4431 -1.3562 1.1766 N.2 1 noname -0.2503 18 C13 3.8258 -3.6556 1.1667 C.2 1 noname 0.0371 19 C14 4.7957 -1.3772 2.4983 C.2 1 noname 0.0550 20 N5 3.3881 -4.8684 0.8014 N.2 1 noname -0.2203 21 C15 4.2160 -3.6778 2.4984 C.2 1 noname 0.1148 22 N6 4.6867 -2.5728 3.1429 N.2 1 noname -0.2293 23 C16 5.2657 -0.1773 3.1845 C.3 1 noname 0.0663 24 C17 3.5309 -5.6444 1.8904 C.2 1 noname -0.0476 25 N7 4.0342 -4.9344 2.9226 N.3 1 noname 0.0020 26 H1 -0.7505 1.5766 2.3708 H 1 noname 0.0535 27 H2 -0.0027 3.0468 3.0400 H 1 noname 0.0535 28 H3 -1.7274 3.0468 2.5998 H 1 noname 0.0535 29 H4 -2.1061 1.6500 -0.4898 H 1 noname 0.0867 30 H5 2.0371 2.0354 0.7297 H 1 noname 0.0668 31 H6 0.6874 -1.2041 -1.8817 H 1 noname 0.0856 32 H7 3.6283 0.4904 -0.2266 H 1 noname 0.1358 33 H8 2.6429 -1.9265 -4.7157 H 1 noname 0.0839 34 H9 4.0916 -4.4062 -1.4640 H 1 noname 0.0631 35 H10 3.3090 -4.2154 -3.8262 H 1 noname 0.0639 36 H11 5.2065 -0.3285 4.2624 H 1 noname 0.0312 37 H12 6.2995 0.0215 2.9018 H 1 noname 0.0312 38 H13 4.6421 0.6708 2.9018 H 1 noname 0.0312 39 H14 3.2740 -6.7030 1.9308 H 1 noname 0.1013 40 H15 4.2387 -5.2819 3.8486 H 1 noname 0.1552 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 19 23 1 25 20 24 2 26 21 25 1 27 21 22 1 28 24 25 1 29 3 26 1 30 3 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 8 31 1 35 9 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 23 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1