@MOLECULE 86278167 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3075 2.4531 1.8651 O.3 1 noname -0.3404 2 O2 -2.7066 1.6741 -1.7992 O.3 1 noname -0.3331 3 O3 -0.4504 1.0530 -2.3771 O.3 1 noname -0.3404 4 O4 -1.8747 3.0736 4.1540 O.3 1 noname -0.3332 5 O5 -0.7004 -1.0135 -5.4330 O.3 1 noname -0.3333 6 O6 -0.9880 4.5425 0.4898 O.3 1 noname -0.3873 7 O7 0.6314 3.4410 -2.0132 O.3 1 noname -0.3849 8 O8 0.9354 -1.1152 -1.6205 O.3 1 noname -0.3873 9 O9 -1.0198 0.1071 2.7116 O.3 1 noname -0.3849 10 O10 0.9299 2.1197 4.9722 O.3 1 noname -0.3873 11 O11 2.2107 -2.4049 -3.8208 O.3 1 noname -0.3849 12 O12 -0.7542 1.1765 6.8436 O.3 1 noname -0.3869 13 O13 0.9150 -2.4921 -6.1074 O.3 1 noname -0.3656 14 O14 -3.7182 4.3216 -0.9129 O.3 1 noname -0.2098 15 O15 -5.2457 2.9298 -0.0461 O.2 1 noname -0.2442 16 O16 -1.0016 1.5321 -6.6231 O.3 1 noname -0.2098 17 O17 0.2248 2.1380 -4.8873 O.2 1 noname -0.2442 18 O18 -3.9183 3.8985 5.9413 O.3 1 noname -0.2098 19 O19 -2.6788 2.8410 7.3895 O.2 1 noname -0.2442 20 C1 -1.8716 2.2101 0.5013 C.3 1 noname 0.1253 21 C2 -0.8119 3.2269 -0.0288 C.3 1 noname 0.1143 22 C3 -0.7332 3.3167 -1.5805 C.3 1 noname 0.1334 23 C4 -1.4244 2.1214 -2.2924 C.3 1 noname 0.1875 24 C5 -3.0843 2.0036 -0.4479 C.3 1 noname 0.1747 25 C6 -0.8030 -0.1316 -3.1242 C.3 1 noname 0.1253 26 C7 -1.3045 2.5814 2.9157 C.3 1 noname 0.1875 27 C8 0.2853 -1.2457 -2.8860 C.3 1 noname 0.1143 28 C9 -0.3981 1.3183 3.1105 C.3 1 noname 0.1334 29 C10 -0.0282 1.1114 4.5928 C.3 1 noname 0.1139 30 C11 -1.1198 0.1097 -4.6408 C.3 1 noname 0.1747 31 C12 1.3573 -1.2736 -4.0009 C.3 1 noname 0.1332 32 C13 -1.2801 1.0734 5.5163 C.3 1 noname 0.1186 33 C14 -2.3978 2.1208 5.1053 C.3 1 noname 0.1743 34 C15 0.7290 -1.2586 -5.4256 C.3 1 noname 0.1843 35 C16 -4.0757 3.1021 -0.4657 C.2 1 noname 0.1515 36 C17 -0.6202 1.3255 -5.3499 C.2 1 noname 0.1515 37 C18 -3.0031 2.9350 6.1861 C.2 1 noname 0.1515 38 H1 -1.3898 1.2486 0.4429 H 1 noname 0.0666 39 H2 0.1575 2.8647 0.3332 H 1 noname 0.0658 40 H3 -1.2403 4.2329 -1.8994 H 1 noname 0.0682 41 H4 -1.6863 2.4867 -3.2752 H 1 noname 0.0951 42 H5 -3.6197 1.1220 -0.0886 H 1 noname 0.0743 43 H6 -1.7066 -0.5381 -2.6539 H 1 noname 0.0666 44 H7 -0.6472 3.4182 2.6654 H 1 noname 0.0951 45 H8 -0.2123 -2.2207 -2.8922 H 1 noname 0.0658 46 H9 0.5259 1.4463 2.5421 H 1 noname 0.0682 47 H10 0.4562 0.1251 4.6646 H 1 noname 0.0658 48 H11 -2.2190 0.1548 -4.7289 H 1 noname 0.0743 49 H12 1.9853 -0.3886 -3.8814 H 1 noname 0.0682 50 H13 -1.7331 0.0763 5.4454 H 1 noname 0.0662 51 H14 -3.2211 1.6113 4.6061 H 1 noname 0.0743 52 H15 1.2358 -0.4954 -6.0249 H 1 noname 0.0949 53 H16 -0.2069 5.0290 0.1419 H 1 noname 0.2106 54 H17 0.9720 4.2150 -1.5197 H 1 noname 0.2108 55 H18 0.2248 -1.2047 -0.9526 H 1 noname 0.2106 56 H19 -1.0125 0.1295 1.7391 H 1 noname 0.2108 57 H20 1.7307 2.0360 4.4135 H 1 noname 0.2106 58 H21 2.8882 -2.4190 -4.5288 H 1 noname 0.2108 59 H22 -0.1516 0.4231 7.0156 H 1 noname 0.2107 60 H23 0.5727 -2.4145 -7.0223 H 1 noname 0.2134 61 H24 -4.3809 5.0358 -0.9039 H 1 noname 0.2214 62 H25 -0.6779 2.3188 -7.0992 H 1 noname 0.2214 63 H26 -4.2300 4.3947 6.7262 H 1 noname 0.2214 @BOND 1 20 1 1 2 26 1 1 3 2 23 1 4 2 24 1 5 23 3 1 6 25 3 1 7 4 26 1 8 4 33 1 9 5 30 1 10 5 34 1 11 21 6 1 12 6 53 1 13 22 7 1 14 7 54 1 15 27 8 1 16 8 55 1 17 28 9 1 18 9 56 1 19 29 10 1 20 10 57 1 21 31 11 1 22 11 58 1 23 32 12 1 24 12 59 1 25 34 13 1 26 13 60 1 27 14 35 1 28 14 61 1 29 15 35 2 30 16 36 1 31 16 62 1 32 17 36 2 33 18 37 1 34 18 63 1 35 19 37 2 36 20 21 1 37 20 24 1 38 20 38 1 39 21 22 1 40 21 39 1 41 22 23 1 42 22 40 1 43 23 41 1 44 24 35 1 45 24 42 1 46 25 27 1 47 25 30 1 48 25 43 1 49 26 28 1 50 26 44 1 51 27 31 1 52 27 45 1 53 28 29 1 54 28 46 1 55 29 32 1 56 29 47 1 57 30 36 1 58 30 48 1 59 31 34 1 60 31 49 1 61 32 33 1 62 32 50 1 63 33 37 1 64 33 51 1 65 34 52 1 @SUBSTRUCTURE 1 noname 1