@MOLECULE 50341056 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.0060 5.5025 -3.7817 O.3 1 noname -0.2838 2 C1 0.3789 4.7578 -2.7192 C.2 1 noname 0.0054 3 C2 1.0200 5.3569 -1.6412 C.2 1 noname -0.0259 4 C3 0.1216 3.3919 -2.7032 C.2 1 noname -0.0405 5 C4 1.4039 4.5902 -0.5472 C.2 1 noname 0.0054 6 C5 0.5055 2.6251 -1.6092 C.2 1 noname -0.0129 7 O2 2.0266 5.1720 0.4997 O.3 1 noname -0.2838 8 C6 1.1466 3.2243 -0.5312 C.2 1 noname -0.0405 9 N1 0.2574 1.3084 -1.5938 N.3 1 noname 0.0164 10 C7 0.7126 0.7815 -0.4489 C.2 1 noname 0.0108 11 N2 2.0020 0.8174 -0.0493 N.2 1 noname -0.2337 12 N3 -0.0574 0.1432 0.4601 N.3 1 noname -0.0012 13 C8 2.0608 0.1848 1.1391 C.2 1 noname 0.0067 14 C9 -1.3716 -0.0998 0.3636 C.2 1 noname 0.1040 15 C10 0.7490 -0.2014 1.4804 C.2 1 noname -0.0680 16 C11 3.1756 -0.0589 1.9970 C.2 1 noname -0.0099 17 N4 -1.9346 -0.2718 -0.8402 N.2 1 noname -0.2233 18 N5 -2.1229 -0.1709 1.4709 N.2 1 noname -0.2441 19 C12 0.4403 -0.8120 2.7370 C.2 1 noname -0.0358 20 C13 2.8882 -0.7029 3.2359 C.2 1 noname -0.0437 21 C14 -3.2488 -0.5148 -0.9367 C.2 1 noname 0.0931 22 C15 -3.4371 -0.4139 1.3744 C.2 1 noname 0.0654 23 C16 1.5435 -1.0541 3.6070 C.2 1 noname -0.0472 24 N6 -4.0001 -0.5858 0.1706 N.2 1 noname -0.2523 25 N7 -3.8118 -0.6867 -2.1404 N.3 1 noname -0.0767 26 C17 -4.2557 -0.4913 2.5809 C.3 1 noname 0.0700 27 H1 -0.2477 4.9241 -4.5047 H 1 noname 0.2181 28 H2 1.2218 6.4280 -1.6538 H 1 noname 0.0677 29 H3 -0.3812 2.9221 -3.5485 H 1 noname 0.0666 30 H4 2.3737 4.4932 1.0832 H 1 noname 0.2181 31 H5 1.4477 2.6230 0.3266 H 1 noname 0.0666 32 H6 -0.2016 0.7928 -2.3311 H 1 noname 0.1370 33 H7 4.1896 0.2306 1.7215 H 1 noname 0.0645 34 H8 -0.5792 -1.0781 3.0162 H 1 noname 0.0643 35 H9 3.7120 -0.9311 3.9121 H 1 noname 0.0623 36 H10 1.3550 -1.5171 4.5756 H 1 noname 0.0623 37 H11 -4.8163 -0.7515 -2.2236 H 1 noname 0.1273 38 H12 -3.2316 -0.7515 -2.9647 H 1 noname 0.1273 39 H13 -4.4288 -1.5368 2.8361 H 1 noname 0.0312 40 H14 -3.7382 0.0025 3.4034 H 1 noname 0.0312 41 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 9 1 9 6 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 1 16 13 16 1 17 13 15 2 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 17 21 1 23 18 22 2 24 19 23 2 25 20 23 1 26 21 24 2 27 21 25 1 28 22 26 1 29 22 24 1 30 1 27 1 31 3 28 1 32 4 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 16 33 1 37 19 34 1 38 20 35 1 39 23 36 1 40 25 37 1 41 25 38 1 42 26 39 1 43 26 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1