@MOLECULE 50362945 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.2295 2.2944 -1.3531 O.2 1 noname -0.2499 2 C1 0.6064 1.2549 -0.7701 C.2 1 noname 0.1387 3 N1 0.9195 0.0934 -1.3753 N.3 1 noname -0.0778 4 N2 0.7631 1.1218 0.5666 N.3 1 noname -0.0857 5 C2 1.2673 -0.7954 -0.4188 C.2 1 noname 0.0950 6 C3 0.7705 -0.1573 -2.7664 C.3 1 noname 0.0166 7 C4 1.1824 -0.1288 0.7956 C.2 1 noname 0.0850 8 N3 1.6038 -2.1197 -0.3981 N.2 1 noname -0.2000 9 C5 -0.6316 -0.7209 -3.0632 C.3 1 noname -0.0276 10 N4 1.4973 -0.7523 1.9598 N.2 1 noname -0.2042 11 C6 1.9081 -2.8022 0.7568 C.2 1 noname 0.0501 12 C7 -0.9109 -0.8108 -4.5961 C.3 1 noname -0.0492 13 C8 -0.8895 -2.0166 -2.2241 C.3 1 noname -0.0492 14 C9 1.8660 -2.0649 1.9841 C.2 1 noname 0.0380 15 C10 2.2576 -4.1976 0.6927 C.2 1 noname -0.0176 16 C11 -1.7701 -2.0500 -5.0030 C.3 1 noname -0.0530 17 C12 -0.5735 -3.3097 -2.9963 C.3 1 noname -0.0530 18 C13 1.6398 -5.0304 -0.2993 C.2 1 noname -0.0143 19 C14 3.2221 -4.7563 1.6082 C.2 1 noname -0.0236 20 C15 -1.3604 -3.3998 -4.3295 C.3 1 noname -0.0533 21 C16 2.0105 -6.4013 -0.3156 C.2 1 noname -0.0814 22 C17 3.5923 -6.1238 1.5965 C.2 1 noname -0.0320 23 N5 1.6032 -7.3979 -1.1128 N.3 1 noname -0.0767 24 C18 2.9460 -6.9030 0.6077 C.2 1 noname -0.0264 25 C19 2.2470 -8.5216 -0.7256 C.2 1 noname -0.1115 26 C20 3.0969 -8.2581 0.3497 C.2 1 noname -0.0375 27 H1 0.5968 1.8293 1.2679 H 1 noname 0.1401 28 H2 0.8474 0.8206 -3.2418 H 1 noname 0.0443 29 H3 1.5005 -0.9336 -2.9956 H 1 noname 0.0443 30 H4 -1.3813 -0.0084 -2.7191 H 1 noname 0.0316 31 H5 -1.5132 0.0639 -4.8413 H 1 noname 0.0270 32 H6 0.0611 -0.9530 -5.0684 H 1 noname 0.0270 33 H7 -0.1835 -1.9894 -1.3941 H 1 noname 0.0270 34 H8 -1.9612 -2.0457 -2.0273 H 1 noname 0.0270 35 H9 2.1174 -2.5079 2.9478 H 1 noname 0.0863 36 H10 -2.7764 -1.8376 -4.6420 H 1 noname 0.0267 37 H11 -1.5918 -2.1903 -6.0691 H 1 noname 0.0267 38 H12 0.4811 -3.2503 -3.2657 H 1 noname 0.0267 39 H13 -0.9313 -4.1288 -2.3726 H 1 noname 0.0267 40 H14 0.9165 -4.6367 -1.0134 H 1 noname 0.0649 41 H15 3.6962 -4.1111 2.3478 H 1 noname 0.0629 42 H16 -2.2994 -3.8888 -4.0701 H 1 noname 0.0266 43 H17 -0.6740 -3.8747 -5.0305 H 1 noname 0.0266 44 H18 4.3175 -6.5435 2.2937 H 1 noname 0.0629 45 H19 0.9350 -7.3170 -1.8658 H 1 noname 0.1522 46 H20 2.1032 -9.4896 -1.2056 H 1 noname 0.0789 47 H21 3.7418 -8.9616 0.8763 H 1 noname 0.0642 @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 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 1 26 21 24 2 27 22 24 1 28 23 25 1 29 24 26 1 30 25 26 2 31 4 27 1 32 6 28 1 33 6 29 1 34 9 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 16 37 1 42 17 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 22 44 1 49 23 45 1 50 25 46 1 51 26 47 1 @SUBSTRUCTURE 1 noname 1