@MOLECULE 57404063 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 0.8016 -3.4827 -1.5666 O.2 1 noname -0.2824 2 N1 -0.2378 -1.3472 -1.7770 N.3 1 noname -0.0622 3 N2 -0.5284 -4.3787 -3.8788 N.2 1 noname -0.2532 4 N3 -1.3051 -4.5166 -4.8995 N.3 1 noname 0.0102 5 C1 0.8242 -0.6734 -1.0083 C.3 1 noname 0.0265 6 C2 1.2139 1.4739 0.3491 C.3 1 noname -0.0391 7 C3 3.1168 0.5271 -1.0983 C.3 1 noname -0.0391 8 C4 2.3950 -0.7007 1.0518 C.3 1 noname -0.0391 9 C5 0.1869 0.6431 -0.4813 C.3 1 noname -0.0315 10 C6 2.0478 -0.2633 -1.9178 C.3 1 noname -0.0315 11 C7 1.3278 -1.4914 0.2501 C.3 1 noname -0.0315 12 C8 3.6037 -0.3479 0.1122 C.3 1 noname -0.0474 13 C9 1.7154 0.6181 1.5678 C.3 1 noname -0.0474 14 C10 2.4420 1.8380 -0.5615 C.3 1 noname -0.0474 15 C11 0.0168 -2.7302 -2.1833 C.2 1 noname 0.0524 16 C12 -0.7167 -3.1561 -3.3608 C.2 1 noname 0.0703 17 C13 -1.6704 -2.4895 -4.1155 C.2 1 noname 0.0230 18 C14 -2.0134 -3.4093 -5.0969 C.2 1 noname -0.0430 19 C15 -2.5347 -1.4448 -3.8096 C.2 1 noname -0.0222 20 C16 -1.3907 -5.6784 -5.6940 C.3 1 noname -0.0213 21 C17 -2.9844 -3.0868 -6.0377 C.2 1 noname -0.0322 22 C18 -2.4608 -6.6100 -5.1215 C.3 1 noname -0.0354 23 C19 -3.7425 -1.3211 -4.4865 C.2 1 noname -0.0508 24 C20 -3.8809 -2.0298 -5.7208 C.2 1 noname -0.0488 25 C21 -2.5536 -7.8706 -5.9835 C.3 1 noname -0.0520 26 C22 -3.6238 -8.8023 -5.4110 C.3 1 noname -0.0561 27 C23 -3.7166 -10.0629 -6.2731 C.3 1 noname -0.0654 28 H1 0.7355 2.3761 0.7118 H 1 noname 0.0303 29 H2 3.9593 0.7748 -1.7389 H 1 noname 0.0303 30 H3 2.7277 -1.3166 1.8814 H 1 noname 0.0303 31 H4 0.4813 -1.7187 0.8981 H 1 noname 0.0288 32 H5 1.7748 -2.4203 -0.1038 H 1 noname 0.0288 33 H6 1.6953 0.3530 -2.7448 H 1 noname 0.0288 34 H7 2.5085 -1.1711 -2.3073 H 1 noname 0.0288 35 H8 -0.6760 0.4054 0.1409 H 1 noname 0.0288 36 H9 -0.1570 1.2360 -1.3289 H 1 noname 0.0288 37 H10 4.0536 -1.2675 -0.2619 H 1 noname 0.0272 38 H11 4.3490 0.2085 0.6806 H 1 noname 0.0272 39 H12 0.8693 0.3648 2.2066 H 1 noname 0.0272 40 H13 2.1039 2.4433 -1.4026 H 1 noname 0.0272 41 H14 3.1655 2.4111 0.0183 H 1 noname 0.0272 42 H15 2.4371 1.1998 2.1412 H 1 noname 0.0272 43 H16 -1.0660 -0.8956 -2.0028 H 1 noname 0.1320 44 H17 -2.2827 -0.7689 -3.0884 H 1 noname 0.0630 45 H18 -1.6574 -5.4021 -6.7141 H 1 noname 0.0490 46 H19 -0.4277 -6.1890 -5.6958 H 1 noname 0.0490 47 H20 -3.0514 -3.5898 -6.9225 H 1 noname 0.0643 48 H21 -3.4238 -6.0994 -5.1196 H 1 noname 0.0283 49 H22 -2.1941 -6.8863 -4.1014 H 1 noname 0.0283 50 H23 -4.5005 -0.7472 -4.1171 H 1 noname 0.0622 51 H24 -4.6227 -1.7771 -6.3737 H 1 noname 0.0623 52 H25 -2.8204 -7.5944 -7.0036 H 1 noname 0.0267 53 H26 -1.5906 -8.3812 -5.9854 H 1 noname 0.0267 54 H27 -4.5868 -8.2917 -5.4092 H 1 noname 0.0264 55 H28 -3.3570 -9.0785 -4.3909 H 1 noname 0.0264 56 H29 -4.4790 -10.7266 -5.8652 H 1 noname 0.0230 57 H30 -3.9834 -9.7867 -7.2932 H 1 noname 0.0230 58 H31 -2.7536 -10.5735 -6.2749 H 1 noname 0.0230 @BOND 1 1 15 2 2 2 5 1 3 2 15 1 4 2 43 1 5 3 4 1 6 3 16 2 7 4 18 1 8 4 20 1 9 5 9 1 10 5 10 1 11 5 11 1 12 6 9 1 13 6 13 1 14 6 14 1 15 6 28 1 16 7 10 1 17 7 12 1 18 7 14 1 19 7 29 1 20 8 11 1 21 8 12 1 22 8 13 1 23 8 30 1 24 9 35 1 25 9 36 1 26 10 33 1 27 10 34 1 28 11 31 1 29 11 32 1 30 12 37 1 31 12 38 1 32 13 39 1 33 13 42 1 34 14 40 1 35 14 41 1 36 15 16 1 37 16 17 1 38 17 18 1 39 17 19 2 40 18 21 2 41 19 23 1 42 19 44 1 43 20 22 1 44 20 45 1 45 20 46 1 46 21 24 1 47 21 47 1 48 22 25 1 49 22 48 1 50 22 49 1 51 23 24 2 52 23 50 1 53 24 51 1 54 25 26 1 55 25 52 1 56 25 53 1 57 26 27 1 58 26 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 27 58 1 @SUBSTRUCTURE 1 noname 1