@MOLECULE 50341054 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.0060 5.5025 -3.7817 O.3 1 noname -0.2855 2 C1 0.3789 4.7578 -2.7192 C.2 1 noname -0.0033 3 C2 0.1216 3.3919 -2.7032 C.2 1 noname -0.0286 4 C3 1.0200 5.3569 -1.6412 C.2 1 noname -0.0528 5 C4 0.5055 2.6251 -1.6092 C.2 1 noname -0.0217 6 C5 1.4039 4.5902 -0.5472 C.2 1 noname -0.0534 7 N1 0.2574 1.3084 -1.5938 N.3 1 noname 0.0147 8 C6 1.1466 3.2243 -0.5312 C.2 1 noname -0.0679 9 C7 0.7126 0.7815 -0.4489 C.2 1 noname 0.0107 10 N2 2.0020 0.8174 -0.0493 N.2 1 noname -0.2338 11 N3 -0.0574 0.1432 0.4601 N.3 1 noname -0.0012 12 C8 2.0608 0.1848 1.1391 C.2 1 noname 0.0067 13 C9 -1.3716 -0.0998 0.3636 C.2 1 noname 0.1040 14 C10 0.7490 -0.2014 1.4804 C.2 1 noname -0.0681 15 C11 3.1756 -0.0589 1.9970 C.2 1 noname -0.0099 16 N4 -1.9346 -0.2718 -0.8402 N.2 1 noname -0.2233 17 N5 -2.1229 -0.1709 1.4709 N.2 1 noname -0.2441 18 C12 0.4403 -0.8120 2.7370 C.2 1 noname -0.0358 19 C13 2.8882 -0.7029 3.2359 C.2 1 noname -0.0437 20 C14 -3.2488 -0.5148 -0.9367 C.2 1 noname 0.0931 21 C15 -3.4371 -0.4139 1.3744 C.2 1 noname 0.0654 22 C16 1.5435 -1.0541 3.6070 C.2 1 noname -0.0472 23 N6 -4.0001 -0.5858 0.1706 N.2 1 noname -0.2523 24 N7 -3.8118 -0.6867 -2.1404 N.3 1 noname -0.0767 25 C17 -4.2557 -0.4913 2.5809 C.3 1 noname 0.0700 26 H1 -0.2477 4.9241 -4.5047 H 1 noname 0.2181 27 H2 -0.3812 2.9221 -3.5485 H 1 noname 0.0666 28 H3 1.2218 6.4280 -1.6538 H 1 noname 0.0650 29 H4 1.9067 5.0600 0.2981 H 1 noname 0.0624 30 H5 -0.2016 0.7928 -2.3311 H 1 noname 0.1370 31 H6 1.4477 2.6230 0.3266 H 1 noname 0.0639 32 H7 4.1896 0.2306 1.7215 H 1 noname 0.0645 33 H8 -0.5792 -1.0781 3.0162 H 1 noname 0.0643 34 H9 3.7120 -0.9311 3.9121 H 1 noname 0.0623 35 H10 1.3550 -1.5171 4.5756 H 1 noname 0.0623 36 H11 -4.8163 -0.7515 -2.2236 H 1 noname 0.1273 37 H12 -3.2316 -0.7515 -2.9647 H 1 noname 0.1273 38 H13 -4.4288 -1.5368 2.8361 H 1 noname 0.0312 39 H14 -3.7382 0.0025 3.4034 H 1 noname 0.0312 40 H15 -5.2112 0.0025 2.4040 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 2 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 25 1 28 21 23 1 29 1 26 1 30 3 27 1 31 4 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 15 32 1 36 18 33 1 37 19 34 1 38 22 35 1 39 24 36 1 40 24 37 1 41 25 38 1 42 25 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1