@MOLECULE 71750797 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 4.6567 -0.6898 0.0978 O.3 1 noname -0.3331 2 O2 2.4170 -1.2767 -0.4026 O.3 1 noname -0.3413 3 O3 2.6848 -0.9986 3.0667 O.3 1 noname -0.3849 4 O4 4.5485 -3.2449 3.3733 O.3 1 noname -0.3873 5 O5 6.9812 -2.6725 1.6716 O.3 1 noname -0.3869 6 O6 4.7047 -2.2259 -2.4306 O.3 1 noname -0.2098 7 O7 4.4491 -3.9380 -1.0556 O.2 1 noname -0.2442 8 O8 -0.2279 -5.4601 -3.7853 O.2 1 noname -0.2719 9 N1 0.3338 -3.6401 -2.4090 N.3 1 noname -0.1192 10 N2 0.2293 -3.5448 -4.6919 N.3 1 noname -0.0651 11 C1 3.3455 -1.6498 1.9798 C.3 1 noname 0.1334 12 C2 4.7286 -2.1800 2.4297 C.3 1 noname 0.1139 13 C3 3.3206 -0.8102 0.6580 C.3 1 noname 0.1876 14 C4 5.6107 -2.7056 1.2682 C.3 1 noname 0.1186 15 C5 5.3940 -1.9273 -0.0829 C.3 1 noname 0.1743 16 C6 0.9741 -1.3384 -0.1920 C.3 1 noname 0.0915 17 C7 0.4972 -2.6425 0.5216 C.3 1 noname 0.0328 18 C8 0.2150 -1.1875 -1.4894 C.2 1 noname -0.0101 19 C9 1.1438 -3.9054 0.0135 C.2 1 noname -0.0229 20 C10 -0.1080 -2.2629 -2.4128 C.2 1 noname -0.0039 21 C11 1.0179 -4.3059 -1.3583 C.2 1 noname -0.0185 22 C12 4.8327 -2.7524 -1.1929 C.2 1 noname 0.1515 23 C13 -0.2369 0.1451 -1.7932 C.2 1 noname -0.0389 24 C14 1.8813 -4.7359 0.9220 C.2 1 noname -0.0531 25 C15 -0.9702 -1.8595 -3.4915 C.2 1 noname -0.0257 26 C16 1.6539 -5.5496 -1.6795 C.2 1 noname -0.0293 27 C17 -1.0358 0.4356 -2.9144 C.2 1 noname -0.0539 28 C18 -1.4191 -0.5798 -3.7736 C.2 1 noname -0.0512 29 C19 0.0934 -4.2927 -3.5884 C.2 1 noname 0.0456 30 C20 2.4729 -5.9440 0.5199 C.2 1 noname -0.0572 31 C21 2.3118 -6.3932 -0.7910 C.2 1 noname -0.0582 32 H1 2.7746 -2.5107 1.8183 H 1 noname 0.0682 33 H2 5.2382 -1.3587 2.9384 H 1 noname 0.0658 34 H3 3.0192 0.2061 0.9325 H 1 noname 0.0952 35 H4 5.3963 -3.7702 1.1590 H 1 noname 0.0662 36 H5 6.3762 -1.5854 -0.4334 H 1 noname 0.0743 37 H6 0.6962 -0.5233 0.4971 H 1 noname 0.0660 38 H7 -0.5860 -2.7286 0.4352 H 1 noname 0.0346 39 H8 0.7544 -2.5765 1.5788 H 1 noname 0.0346 40 H9 3.2301 -0.2456 3.3765 H 1 noname 0.2108 41 H10 4.0573 -2.9110 4.1529 H 1 noname 0.2106 42 H11 7.5447 -3.0037 0.9414 H 1 noname 0.2107 43 H12 -0.0046 0.9482 -1.1968 H 1 noname 0.0627 44 H13 2.0246 -4.4978 1.9137 H 1 noname 0.0626 45 H14 -1.3231 -2.5021 -4.1867 H 1 noname 0.0639 46 H15 1.6588 -5.9097 -2.6258 H 1 noname 0.0639 47 H16 -1.3649 1.3823 -3.1283 H 1 noname 0.0622 48 H17 -2.0067 -0.4294 -4.5983 H 1 noname 0.0623 49 H18 3.0412 -6.5056 1.1761 H 1 noname 0.0622 50 H19 2.6574 -7.3090 -1.0742 H 1 noname 0.0623 51 H20 4.7629 -2.8060 -3.2183 H 1 noname 0.2214 52 H21 0.4816 -2.6112 -4.6170 H 1 noname 0.1285 53 H22 0.0755 -3.9370 -5.5657 H 1 noname 0.1285 @BOND 1 1 13 1 2 1 15 1 3 13 2 1 4 16 2 1 5 11 3 1 6 3 40 1 7 12 4 1 8 4 41 1 9 14 5 1 10 5 42 1 11 6 22 1 12 6 51 1 13 7 22 2 14 8 29 2 15 9 20 1 16 9 21 1 17 9 29 1 18 10 29 1 19 10 52 1 20 10 53 1 21 11 12 1 22 11 13 1 23 11 32 1 24 12 14 1 25 12 33 1 26 13 34 1 27 14 15 1 28 14 35 1 29 15 22 1 30 15 36 1 31 16 17 1 32 16 18 1 33 16 37 1 34 17 19 1 35 17 38 1 36 17 39 1 37 18 20 1 38 18 23 2 39 19 21 1 40 19 24 2 41 20 25 2 42 21 26 2 43 23 27 1 44 23 43 1 45 24 30 1 46 24 44 1 47 25 28 1 48 25 45 1 49 26 31 1 50 26 46 1 51 27 28 2 52 27 47 1 53 28 48 1 54 30 31 2 55 30 49 1 56 31 50 1 @SUBSTRUCTURE 1 noname 1