@MOLECULE 91932559 68 69 1 SMALL USER_CHARGES @ATOM 1 O1 1.3066 0.2479 -1.7163 O.3 1 noname -0.3409 2 O2 -1.6088 0.5623 -4.1996 O.3 1 noname -0.3413 3 O3 2.5455 -0.1867 0.1585 O.3 1 noname -0.3413 4 O4 -1.8257 2.1276 -6.0334 O.3 1 noname -0.3409 5 O5 1.1231 3.1258 -3.2279 O.3 1 noname -0.3873 6 O6 0.7339 0.4987 -5.6859 O.3 1 noname -0.3849 7 O7 3.4287 2.3751 -2.1724 O.3 1 noname -0.3849 8 O8 4.3892 1.6567 1.2160 O.3 1 noname -0.3873 9 O9 5.1179 0.2508 -2.1152 O.3 1 noname -0.3874 10 O10 -2.6462 0.5228 -1.6519 O.3 1 noname -0.3934 11 O11 -5.1543 3.8864 -5.6709 O.3 1 noname -0.3874 12 O12 4.4067 -1.3383 1.8458 O.3 1 noname -0.3934 13 O13 -3.3544 1.0730 -8.2082 O.3 1 noname -0.3878 14 O14 -3.2221 4.6430 -3.1647 O.3 1 noname -0.3878 15 O15 -3.6173 3.3339 -9.7922 O.3 1 noname -0.3934 16 O16 -5.2443 3.1579 -1.8778 O.3 1 noname -0.3934 17 C1 0.2977 0.9671 -2.4862 C.3 1 noname 0.1179 18 C2 1.0407 1.7513 -3.6217 C.3 1 noname 0.1138 19 C3 -0.7953 0.0086 -3.1062 C.3 1 noname 0.1128 20 C4 0.3819 1.7181 -5.0167 C.3 1 noname 0.1334 21 C5 -1.1499 1.7989 -4.7998 C.3 1 noname 0.1869 22 C6 1.9972 0.9034 -0.6125 C.3 1 noname 0.1869 23 C7 3.1026 2.0249 -0.8367 C.3 1 noname 0.1334 24 C8 4.4710 1.6352 -0.2116 C.3 1 noname 0.1134 25 C9 4.8720 0.2131 -0.7055 C.3 1 noname 0.1112 26 C10 3.7164 -0.8157 -0.4133 C.3 1 noname 0.1124 27 C11 -1.8117 -0.5350 -2.1003 C.3 1 noname 0.0722 28 C12 -3.2785 2.3143 -6.0945 C.3 1 noname 0.1174 29 C13 -3.8040 3.5994 -5.3360 C.3 1 noname 0.1111 30 C14 4.1181 -1.9212 0.5836 C.3 1 noname 0.0722 31 C15 -3.7137 2.3070 -7.5999 C.3 1 noname 0.1060 32 C16 -3.8088 3.4967 -3.7831 C.3 1 noname 0.1056 33 C17 -3.0955 3.4218 -8.4745 C.3 1 noname 0.0718 34 C18 -5.2466 3.3295 -3.2874 C.3 1 noname 0.0718 35 H1 -0.2270 1.6719 -1.8317 H 1 noname 0.0661 36 H2 2.0456 1.3557 -3.7438 H 1 noname 0.0658 37 H3 -0.2837 -0.8725 -3.4959 H 1 noname 0.0657 38 H4 0.7572 2.5576 -5.6050 H 1 noname 0.0682 39 H5 -1.3362 2.6428 -4.1300 H 1 noname 0.0951 40 H6 1.2431 1.3361 0.0460 H 1 noname 0.0951 41 H7 2.7513 2.9603 -0.3963 H 1 noname 0.0682 42 H8 5.2417 2.3654 -0.4921 H 1 noname 0.0658 43 H9 5.8309 -0.0709 -0.2606 H 1 noname 0.0657 44 H10 3.4199 -1.3195 -1.3394 H 1 noname 0.0657 45 H11 -2.4217 -1.3015 -2.5782 H 1 noname 0.0591 46 H12 -1.2851 -0.9679 -1.2497 H 1 noname 0.0591 47 H13 -3.7710 1.4471 -5.6352 H 1 noname 0.0661 48 H14 -3.1894 4.4579 -5.6402 H 1 noname 0.0657 49 H15 3.2971 -2.6303 0.6900 H 1 noname 0.0591 50 H16 5.0015 -2.4411 0.2129 H 1 noname 0.0591 51 H17 -4.7988 2.3890 -7.6901 H 1 noname 0.0653 52 H18 1.5851 3.6379 -3.9241 H 1 noname 0.2106 53 H19 0.3147 0.4793 -6.5715 H 1 noname 0.2108 54 H20 -3.2052 2.6374 -3.4910 H 1 noname 0.0652 55 H21 4.1178 3.0720 -2.1685 H 1 noname 0.2108 56 H22 5.2577 1.4095 1.5967 H 1 noname 0.2106 57 H23 5.3702 -0.6434 -2.4268 H 1 noname 0.2106 58 H24 -3.3420 4.3952 -8.0503 H 1 noname 0.0591 59 H25 -2.0125 3.3021 -8.5038 H 1 noname 0.0591 60 H26 -3.2972 0.1746 -1.0075 H 1 noname 0.2101 61 H27 -5.8250 4.2169 -3.5444 H 1 noname 0.0591 62 H28 -5.6942 2.4548 -3.7592 H 1 noname 0.0591 63 H29 -5.2250 4.0453 -6.6353 H 1 noname 0.2106 64 H30 4.6620 -2.0409 2.4794 H 1 noname 0.2101 65 H31 -3.8013 0.3363 -7.7414 H 1 noname 0.2106 66 H32 -2.2924 4.7341 -3.4609 H 1 noname 0.2106 67 H33 -3.2254 4.0406 -10.3466 H 1 noname 0.2101 68 H34 -6.1653 3.0508 -1.5603 H 1 noname 0.2101 @BOND 1 1 17 1 2 22 1 1 3 2 19 1 4 2 21 1 5 3 22 1 6 3 26 1 7 21 4 1 8 28 4 1 9 18 5 1 10 5 52 1 11 20 6 1 12 6 53 1 13 23 7 1 14 7 55 1 15 24 8 1 16 8 56 1 17 25 9 1 18 9 57 1 19 10 27 1 20 10 60 1 21 11 29 1 22 11 63 1 23 12 30 1 24 12 64 1 25 31 13 1 26 13 65 1 27 32 14 1 28 14 66 1 29 15 33 1 30 15 67 1 31 16 34 1 32 16 68 1 33 17 18 1 34 17 19 1 35 17 35 1 36 18 20 1 37 18 36 1 38 19 27 1 39 19 37 1 40 20 21 1 41 20 38 1 42 21 39 1 43 22 23 1 44 22 40 1 45 23 24 1 46 23 41 1 47 24 25 1 48 24 42 1 49 25 26 1 50 25 43 1 51 26 30 1 52 26 44 1 53 27 45 1 54 27 46 1 55 28 29 1 56 28 31 1 57 28 47 1 58 29 32 1 59 29 48 1 60 30 49 1 61 30 50 1 62 31 33 1 63 31 51 1 64 32 34 1 65 32 54 1 66 33 58 1 67 33 59 1 68 34 61 1 69 34 62 1 @SUBSTRUCTURE 1 noname 1