@MOLECULE 50341034 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.2264 6.7529 -3.8276 O.2 1 noname -0.2976 2 C1 -0.0050 5.5246 -3.8132 C.2 1 noname 0.0081 3 N1 -0.6231 4.9470 -4.8524 N.3 1 noname -0.0881 4 C2 0.3789 4.7578 -2.7192 C.2 1 noname -0.0125 5 C3 0.1216 3.3919 -2.7032 C.2 1 noname -0.0142 6 C4 1.0200 5.3569 -1.6412 C.2 1 noname -0.0386 7 C5 0.5055 2.6251 -1.6092 C.2 1 noname -0.0154 8 C6 1.4039 4.5902 -0.5472 C.2 1 noname -0.0473 9 N2 0.2574 1.3084 -1.5938 N.3 1 noname 0.0143 10 C7 1.1466 3.2243 -0.5312 C.2 1 noname -0.0399 11 C8 0.7126 0.7815 -0.4489 C.2 1 noname 0.0107 12 N3 2.0020 0.8174 -0.0493 N.2 1 noname -0.2339 13 N4 -0.0574 0.1432 0.4601 N.3 1 noname -0.0013 14 C9 2.0608 0.1848 1.1391 C.2 1 noname 0.0066 15 C10 -1.3716 -0.0998 0.3636 C.2 1 noname 0.1040 16 C11 0.7490 -0.2014 1.4804 C.2 1 noname -0.0681 17 C12 3.1756 -0.0589 1.9970 C.2 1 noname -0.0099 18 N5 -1.9346 -0.2718 -0.8402 N.2 1 noname -0.2233 19 N6 -2.1229 -0.1709 1.4709 N.2 1 noname -0.2441 20 C13 0.4403 -0.8120 2.7370 C.2 1 noname -0.0358 21 C14 2.8882 -0.7029 3.2359 C.2 1 noname -0.0437 22 C15 -3.2488 -0.5148 -0.9367 C.2 1 noname 0.0931 23 C16 -3.4371 -0.4139 1.3744 C.2 1 noname 0.0654 24 C17 1.5435 -1.0541 3.6070 C.2 1 noname -0.0472 25 N7 -4.0001 -0.5858 0.1706 N.2 1 noname -0.2523 26 N8 -3.8118 -0.6867 -2.1404 N.3 1 noname -0.0767 27 C18 -4.2557 -0.4913 2.5809 C.3 1 noname 0.0700 28 H1 -1.6078 4.7293 -4.7969 H 1 noname 0.1274 29 H2 -0.1043 4.7293 -5.6912 H 1 noname 0.1274 30 H3 -0.3812 2.9221 -3.5485 H 1 noname 0.0647 31 H4 1.2218 6.4280 -1.6538 H 1 noname 0.0630 32 H5 1.9067 5.0600 0.2981 H 1 noname 0.0623 33 H6 -0.2016 0.7928 -2.3311 H 1 noname 0.1370 34 H7 1.4477 2.6230 0.3266 H 1 noname 0.0639 35 H8 4.1896 0.2306 1.7215 H 1 noname 0.0645 36 H9 -0.5792 -1.0781 3.0162 H 1 noname 0.0643 37 H10 3.7120 -0.9311 3.9121 H 1 noname 0.0623 38 H11 1.3550 -1.5171 4.5756 H 1 noname 0.0623 39 H12 -4.8163 -0.7515 -2.2236 H 1 noname 0.1273 40 H13 -3.2316 -0.7515 -2.9647 H 1 noname 0.1273 41 H14 -4.4288 -1.5368 2.8361 H 1 noname 0.0312 42 H15 -3.7382 0.0025 3.4034 H 1 noname 0.0312 43 H16 -5.2112 0.0025 2.4040 H 1 noname 0.0312 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 14 16 2 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 19 23 2 25 20 24 2 26 21 24 1 27 22 25 2 28 22 26 1 29 23 27 1 30 23 25 1 31 3 28 1 32 3 29 1 33 5 30 1 34 6 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 17 35 1 39 20 36 1 40 21 37 1 41 24 38 1 42 26 39 1 43 26 40 1 44 27 41 1 45 27 42 1 46 27 43 1 @SUBSTRUCTURE 1 noname 1