@MOLECULE 127426 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 1.5574 -2.6627 1.9004 O.2 1 noname -0.2509 2 C1 1.5470 -1.4207 2.0415 C.2 1 noname 0.1315 3 N1 1.7409 -0.5273 1.0323 N.3 1 noname -0.0966 4 N2 1.3433 -0.7897 3.2070 N.3 1 noname -0.1028 5 C2 1.6636 0.6949 1.5806 C.2 1 noname 0.0661 6 C3 1.9490 -0.7971 -0.3780 C.3 1 noname 0.0280 7 C4 1.4477 0.5189 2.9445 C.2 1 noname 0.0538 8 C5 1.0736 -1.3843 4.4568 C.3 1 noname 0.0008 9 C6 1.7380 1.9981 1.0311 C.2 1 noname 0.0543 10 C7 3.4540 -0.6661 -0.8131 C.3 1 noname -0.0129 11 C8 1.1135 -1.9855 -0.9721 C.3 1 noname -0.0129 12 C9 1.3881 1.6090 3.8399 C.2 1 noname 0.0381 13 N3 1.7929 2.2768 -0.2885 N.2 1 noname -0.2164 14 C10 1.6953 3.0769 1.9657 C.2 1 noname 0.0280 15 C11 3.9161 -1.7704 -1.8068 C.3 1 noname 0.0482 16 C12 2.0018 -3.2568 -1.0212 C.3 1 noname 0.0482 17 N4 1.5400 2.8446 3.2877 N.2 1 noname -0.2297 18 C13 1.8121 3.5646 -0.7648 C.2 1 noname 0.0261 19 C14 1.7619 4.4212 1.5213 C.2 1 noname 0.0050 20 O2 3.3248 -3.0945 -1.6263 O.3 1 noname -0.3811 21 C15 1.8213 3.7795 -2.1813 C.2 1 noname -0.0085 22 C16 1.8234 4.6699 0.1455 C.2 1 noname -0.0015 23 C17 2.4421 2.8241 -3.0437 C.2 1 noname 0.0185 24 C18 1.2096 4.9479 -2.7830 C.2 1 noname -0.0196 25 N5 2.4297 3.0781 -4.3848 N.2 1 noname -0.2564 26 C19 1.2143 5.2037 -4.1688 C.2 1 noname -0.0272 27 C20 1.8557 4.2068 -4.9512 C.2 1 noname 0.0048 28 C21 1.9128 4.3756 -6.4003 C.3 1 noname 0.0320 29 H1 1.4406 0.0707 -0.7981 H 1 noname 0.0478 30 H2 1.0956 -2.4693 4.3552 H 1 noname 0.0404 31 H3 1.8284 -1.0716 5.1783 H 1 noname 0.0404 32 H4 0.0885 -1.0716 4.8029 H 1 noname 0.0404 33 H5 3.5290 0.2731 -1.3612 H 1 noname 0.0306 34 H6 4.0437 -0.8182 0.0909 H 1 noname 0.0306 35 H7 0.3085 -2.1938 -0.2674 H 1 noname 0.0306 36 H8 0.8803 -1.7272 -2.0051 H 1 noname 0.0306 37 H9 1.2312 1.5012 4.9131 H 1 noname 0.0857 38 H10 3.5744 -1.4615 -2.7947 H 1 noname 0.0566 39 H11 4.9787 -1.9287 -1.6225 H 1 noname 0.0566 40 H12 2.2131 -3.5270 0.0134 H 1 noname 0.0566 41 H13 1.4938 -3.9644 -1.6764 H 1 noname 0.0566 42 H14 1.7658 5.2515 2.2274 H 1 noname 0.0646 43 H15 1.8788 5.6994 -0.2085 H 1 noname 0.0646 44 H16 2.9191 1.9129 -2.6829 H 1 noname 0.0846 45 H17 0.7127 5.6836 -2.1507 H 1 noname 0.0630 46 H18 0.7606 6.0966 -4.5989 H 1 noname 0.0641 47 H19 1.9317 3.3968 -6.8797 H 1 noname 0.0295 48 H20 1.0354 4.9280 -6.7366 H 1 noname 0.0295 49 H21 2.8139 4.9280 -6.6666 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 6 29 1 34 8 30 1 35 8 31 1 36 8 32 1 37 10 33 1 38 10 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 19 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 26 46 1 51 28 47 1 52 28 48 1 53 28 49 1 @SUBSTRUCTURE 1 noname 1