@MOLECULE 91810539 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6525 1.1217 2.5624 O.3 1 noname -0.3746 2 O2 -4.6834 0.8995 -0.3890 O.2 1 noname -0.2826 3 O3 -6.2283 2.4610 1.1418 O.3 1 noname -0.2758 4 O4 -3.3205 -0.5652 -1.7367 O.3 1 noname -0.2833 5 O5 -2.7632 5.2393 -0.2272 O.2 1 noname -0.2816 6 O6 -2.1593 -2.3952 -2.9926 O.3 1 noname -0.2852 7 O7 -5.4596 6.2522 0.2570 O.2 1 noname -0.2893 8 N1 -2.7242 5.0079 2.9995 N.3 1 noname -0.3098 9 N2 2.3302 -1.8300 0.2241 N.3 1 noname -0.1412 10 N3 -6.6640 4.5692 -0.5777 N.3 1 noname -0.0816 11 C1 -2.6873 2.6076 2.2070 C.3 1 noname 0.0249 12 C2 -3.9899 1.9529 1.5876 C.3 1 noname 0.1784 13 C3 -1.3666 1.8095 1.9736 C.3 1 noname -0.0374 14 C4 -1.5142 0.4042 1.3324 C.3 1 noname -0.0053 15 C5 -2.4553 4.1324 1.8293 C.3 1 noname 0.0774 16 C6 -2.5420 0.3363 0.2775 C.2 1 noname 0.0852 17 C7 -3.7398 1.0502 0.4293 C.2 1 noname 0.1328 18 C8 -0.0686 -0.0474 0.8981 C.3 1 noname 0.0211 19 C9 -4.9729 2.9401 1.1362 C.2 1 noname 0.0462 20 C10 -3.2831 4.5021 0.6574 C.2 1 noname 0.1520 21 C11 -0.0249 -1.0200 -0.2275 C.2 1 noname -0.0303 22 C12 -2.3610 -0.4547 -0.8117 C.2 1 noname 0.0046 23 C13 -4.6278 4.1338 0.6024 C.2 1 noname 0.1167 24 C14 -1.1920 -1.1814 -1.0489 C.2 1 noname -0.0096 25 C15 1.1702 -1.7743 -0.5260 C.2 1 noname -0.0426 26 C16 -1.1471 -2.0949 -2.1349 C.2 1 noname -0.0133 27 C17 -2.4655 6.4636 2.8729 C.3 1 noname -0.0157 28 C18 -5.5619 5.0094 0.0826 C.2 1 noname 0.0503 29 C19 1.1357 -2.6248 -1.6385 C.2 1 noname -0.0532 30 C20 0.0066 -2.7928 -2.4344 C.2 1 noname -0.0359 31 C21 2.3170 -2.4057 1.5183 C.3 1 noname -0.0087 32 C22 3.6212 -1.4262 -0.2454 C.3 1 noname -0.0087 33 H1 -2.8648 2.5512 3.2847 H 1 noname 0.0362 34 H2 -0.7164 2.3722 1.3059 H 1 noname 0.0278 35 H3 -0.8314 1.7195 2.9248 H 1 noname 0.0278 36 H4 -1.8558 -0.2650 2.1359 H 1 noname 0.0358 37 H5 -1.4074 4.3198 1.5798 H 1 noname 0.0555 38 H6 0.5590 0.7927 0.5711 H 1 noname 0.0323 39 H7 0.3966 -0.4327 1.8061 H 1 noname 0.0323 40 H8 -3.6946 4.8727 3.2680 H 1 noname 0.1226 41 H9 -4.0551 0.3844 2.7899 H 1 noname 0.2120 42 H10 -6.8372 3.2052 1.0331 H 1 noname 0.2179 43 H11 -2.7119 6.9594 3.8118 H 1 noname 0.0391 44 H12 -3.0815 6.8739 2.0728 H 1 noname 0.0391 45 H13 -1.4130 6.6268 2.6412 H 1 noname 0.0391 46 H14 1.9418 -3.1930 -1.8668 H 1 noname 0.0640 47 H15 -2.9758 -0.2621 -2.6026 H 1 noname 0.2182 48 H16 0.0418 -3.4468 -3.2168 H 1 noname 0.0650 49 H17 -6.7351 3.6164 -0.7632 H 1 noname 0.1274 50 H18 -7.3667 5.1745 -0.8293 H 1 noname 0.1274 51 H19 -1.8491 -3.0577 -3.6447 H 1 noname 0.2182 52 H20 3.3177 -2.3574 1.9476 H 1 noname 0.0398 53 H21 1.6222 -1.8562 2.1534 H 1 noname 0.0398 54 H22 2.0010 -3.4466 1.4496 H 1 noname 0.0398 55 H23 4.3576 -1.5736 0.5446 H 1 noname 0.0398 56 H24 3.5934 -0.3729 -0.5242 H 1 noname 0.0398 57 H25 3.8955 -2.0249 -1.1140 H 1 noname 0.0398 @BOND 1 12 1 1 2 1 41 1 3 2 17 2 4 3 19 1 5 3 42 1 6 4 22 1 7 4 47 1 8 5 20 2 9 6 26 1 10 6 51 1 11 7 28 2 12 15 8 1 13 8 27 1 14 8 40 1 15 9 25 1 16 9 31 1 17 9 32 1 18 10 28 1 19 10 49 1 20 10 50 1 21 11 12 1 22 11 13 1 23 11 15 1 24 11 33 1 25 12 17 1 26 12 19 1 27 13 14 1 28 13 34 1 29 13 35 1 30 14 16 1 31 14 18 1 32 14 36 1 33 15 20 1 34 15 37 1 35 16 17 1 36 16 22 2 37 18 21 1 38 18 38 1 39 18 39 1 40 19 23 2 41 20 23 1 42 21 24 1 43 21 25 2 44 22 24 1 45 23 28 1 46 24 26 2 47 25 29 1 48 26 30 1 49 27 43 1 50 27 44 1 51 27 45 1 52 29 30 2 53 29 46 1 54 30 48 1 55 31 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1