@MOLECULE 50092791 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7247 3.1120 3.5040 O.2 1 noname -0.2677 2 C1 -0.4629 2.7023 2.3524 C.2 1 noname 0.1483 3 N1 -0.7140 1.3497 1.9257 N.3 1 noname -0.0940 4 C2 0.1567 3.5989 1.2645 C.3 1 noname 0.0760 5 C3 -0.8438 0.9448 0.6011 C.2 1 noname 0.0570 6 C4 -0.8588 0.5209 3.0440 C.3 1 noname 0.0127 7 N2 -0.0379 3.0984 -0.0657 N.3 1 noname -0.0866 8 N3 -1.2840 -0.2801 0.1624 N.2 1 noname -0.2112 9 C5 -0.5269 1.8731 -0.4158 C.2 1 noname 0.0721 10 C6 0.4017 -0.3120 3.3076 C.3 1 noname -0.0364 11 C7 -1.4654 -0.6478 -1.1564 C.2 1 noname 0.0174 12 N4 -0.7068 1.5542 -1.7258 N.2 1 noname -0.2390 13 C8 0.0576 -1.4752 4.2602 C.3 1 noname -0.0358 14 C9 -1.9519 -1.9654 -1.4725 C.2 1 noname -0.0209 15 C10 -1.1669 0.3415 -2.1356 C.2 1 noname 0.0281 16 C11 1.3819 -1.9948 4.9078 C.3 1 noname -0.0266 17 C12 -0.8530 -2.5487 3.5620 C.3 1 noname -0.0266 18 C13 -2.7832 -2.6514 -0.5140 C.2 1 noname -0.0131 19 C14 -1.6263 -2.6163 -2.7195 C.2 1 noname -0.0225 20 C15 1.4976 -3.5371 5.0215 C.3 1 noname 0.0469 21 C16 -0.0756 -3.7785 3.0435 C.3 1 noname 0.0469 22 C17 -3.2572 -3.9384 -0.8600 C.2 1 noname -0.0283 23 C18 -2.0992 -3.9059 -3.0689 C.2 1 noname -0.0351 24 O2 0.8710 -4.3550 3.9846 O.3 1 noname -0.3812 25 C19 -2.9248 -4.5254 -2.0939 C.2 1 noname -0.0811 26 C20 -4.0663 -4.8302 -0.1667 C.2 1 noname -0.0382 27 N5 -3.5094 -5.7276 -2.1655 N.3 1 noname -0.0764 28 C21 -4.1973 -5.9315 -1.0215 C.2 1 noname -0.1115 29 H1 -0.3808 4.5470 1.2821 H 1 noname 0.0529 30 H2 1.2371 3.5822 1.4084 H 1 noname 0.0529 31 H3 -0.9863 1.2088 3.8799 H 1 noname 0.0440 32 H4 -1.6625 -0.1644 2.7747 H 1 noname 0.0440 33 H5 0.1993 3.6822 -0.8551 H 1 noname 0.1303 34 H6 0.6878 -0.7571 2.3547 H 1 noname 0.0283 35 H7 1.0998 0.3358 3.8380 H 1 noname 0.0283 36 H8 -0.5641 -1.1224 5.0831 H 1 noname 0.0305 37 H9 -1.2913 0.1696 -3.2047 H 1 noname 0.0863 38 H10 2.1802 -1.6937 4.2295 H 1 noname 0.0293 39 H11 1.3720 -1.6287 5.9344 H 1 noname 0.0293 40 H12 -1.5209 -2.9297 4.3346 H 1 noname 0.0293 41 H13 -1.2645 -2.0677 2.6746 H 1 noname 0.0293 42 H14 -3.0464 -2.2088 0.4467 H 1 noname 0.0636 43 H15 -0.9866 -2.1046 -3.4385 H 1 noname 0.0630 44 H16 2.5583 -3.7689 4.9250 H 1 noname 0.0566 45 H17 0.9593 -3.8150 5.9277 H 1 noname 0.0566 46 H18 -0.8097 -4.5678 2.8814 H 1 noname 0.0566 47 H19 0.5436 -3.4319 2.2161 H 1 noname 0.0566 48 H20 -1.8472 -4.3847 -4.0151 H 1 noname 0.0642 49 H21 -4.5004 -4.6961 0.8241 H 1 noname 0.0642 50 H22 -3.4432 -6.3672 -2.9444 H 1 noname 0.1522 51 H23 -4.7667 -6.8389 -0.8204 H 1 noname 0.0789 @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 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 2 20 14 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 24 1 27 22 25 2 28 22 26 1 29 23 25 1 30 25 27 1 31 26 28 2 32 27 28 1 33 4 29 1 34 4 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 10 34 1 39 10 35 1 40 13 36 1 41 15 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 23 48 1 53 26 49 1 54 27 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1