@MOLECULE 119025832 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7652 -2.5286 0.6341 O.3 1 noname -0.1725 2 O2 -0.4165 3.2833 1.5367 O.2 1 noname -0.2982 3 O3 -4.5333 0.5333 2.4686 O.2 1 noname -0.2935 4 O4 3.6415 2.9889 -1.2321 O.3 1 noname -0.2180 5 O5 3.6016 0.9327 -1.9691 O.2 1 noname -0.2580 6 O6 -3.9166 -5.0790 0.8610 O.3 1 noname -0.2084 7 O7 -5.9062 -4.0431 0.8773 O.2 1 noname -0.2446 8 N1 1.3566 0.1565 -0.2347 N.3 1 noname 0.0742 9 C1 0.0334 -0.0511 0.1903 C.2 1 noname 0.0177 10 C2 -0.7366 -1.2847 0.1152 C.2 1 noname 0.0099 11 C3 -0.6158 1.0671 0.8277 C.2 1 noname -0.0086 12 C4 -0.2823 -2.5810 -0.4800 C.3 1 noname 0.0226 13 C5 -2.0365 -1.3664 0.6823 C.2 1 noname 0.0513 14 C6 -2.6216 -0.2644 1.3503 C.2 1 noname 0.0215 15 C7 -1.8908 0.9282 1.4343 C.2 1 noname 0.0223 16 C8 2.3181 -0.9310 -0.2152 C.3 1 noname -0.0293 17 C9 0.0103 -2.6867 -1.9825 C.3 1 noname -0.0520 18 C10 1.8789 1.4374 -0.4559 C.2 1 noname 0.0603 19 C11 0.0217 2.3162 0.8728 C.2 1 noname 0.0737 20 C12 1.2225 2.5113 0.1833 C.2 1 noname 0.0680 21 C13 -3.9326 -0.4056 1.8902 C.2 1 noname 0.0940 22 C14 3.0323 -0.9561 1.1377 C.3 1 noname -0.0612 23 C15 0.4536 -4.1124 -2.3167 C.3 1 noname -0.0651 24 C16 -4.0266 -2.7050 1.1234 C.2 1 noname 0.1018 25 C17 -4.6414 -1.6130 1.7623 C.2 1 noname 0.1046 26 C18 3.0423 1.7713 -1.2247 C.2 1 noname 0.0981 27 C19 -4.6585 -3.9501 0.9553 C.2 1 noname 0.1270 28 H1 -0.9683 -3.3757 -0.1867 H 1 noname 0.0317 29 H2 0.6897 -2.8026 -0.0393 H 1 noname 0.0317 30 H3 -2.3115 1.7029 1.9522 H 1 noname 0.0639 31 H4 1.7997 -1.8772 -0.3700 H 1 noname 0.0313 32 H5 3.0498 -0.7833 -1.0096 H 1 noname 0.0313 33 H6 -0.8908 -2.4448 -2.5460 H 1 noname 0.0267 34 H7 0.8035 -1.9879 -2.2482 H 1 noname 0.0267 35 H8 1.6297 3.4472 0.2003 H 1 noname 0.0672 36 H9 3.7542 -1.7726 1.1523 H 1 noname 0.0234 37 H10 2.3006 -1.1037 1.9320 H 1 noname 0.0234 38 H11 3.5507 -0.0099 1.2925 H 1 noname 0.0234 39 H12 0.6615 -4.1875 -3.3841 H 1 noname 0.0230 40 H13 -0.3397 -4.8112 -2.0510 H 1 noname 0.0230 41 H14 1.3547 -4.3543 -1.7532 H 1 noname 0.0230 42 H15 -5.5944 -1.7018 2.1412 H 1 noname 0.0694 43 H16 4.6060 3.0594 -1.3907 H 1 noname 0.2216 44 H17 -4.2843 -5.9341 1.1676 H 1 noname 0.2217 @BOND 1 1 13 1 2 1 24 1 3 2 19 2 4 3 21 2 5 4 26 1 6 4 43 1 7 5 26 2 8 6 27 1 9 6 44 1 10 7 27 2 11 8 9 1 12 8 16 1 13 8 18 1 14 9 10 2 15 9 11 1 16 10 12 1 17 10 13 1 18 11 15 2 19 11 19 1 20 12 17 1 21 12 28 1 22 12 29 1 23 13 14 2 24 14 15 1 25 14 21 1 26 15 30 1 27 16 22 1 28 16 31 1 29 16 32 1 30 17 23 1 31 17 33 1 32 17 34 1 33 18 20 2 34 18 26 1 35 19 20 1 36 20 35 1 37 21 25 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 25 2 45 24 27 1 46 25 42 1 @SUBSTRUCTURE 1 noname 1