@MOLECULE DB03277 66 68 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4662 1.6002 1.5001 O.3 1 noname -0.3413 2 C1 -4.3644 0.9252 0.2062 C.3 1 noname 0.1869 3 C2 -3.9484 2.9753 1.5929 C.3 1 noname 0.1128 4 O2 -4.5571 -0.4876 0.2095 O.3 1 noname -0.3409 5 C3 -3.1353 1.2206 -0.6396 C.3 1 noname 0.1334 6 C4 -3.5997 3.7326 0.2508 C.3 1 noname 0.1179 7 C5 -4.9236 3.7976 2.4545 C.3 1 noname 0.0722 8 C6 -5.8065 -0.8237 0.7975 C.3 1 noname 0.1179 9 O3 -1.9270 0.7392 -0.0772 O.3 1 noname -0.3849 10 C7 -3.1274 2.7331 -0.8630 C.3 1 noname 0.1138 11 O4 -2.6066 4.7917 0.4867 O.3 1 noname -0.3409 12 O5 -5.0134 3.2208 3.7489 O.3 1 noname -0.3934 13 C8 -7.0368 -0.3413 -0.0456 C.3 1 noname 0.1138 14 C9 -5.6437 -2.3480 0.9160 C.3 1 noname 0.1128 15 O6 -3.7690 2.9973 -2.1237 O.3 1 noname -0.3873 16 C10 -2.1410 5.6329 -0.6273 C.3 1 noname 0.1869 17 O7 -7.4932 0.8700 0.5425 O.3 1 noname -0.3873 18 C11 -8.2021 -1.3342 -0.1937 C.3 1 noname 0.1332 19 O8 -6.2758 -3.0416 -0.1902 O.3 1 noname -0.3415 20 C12 -6.0407 -2.8011 2.3321 C.3 1 noname 0.0722 21 O9 -1.4796 6.8649 -0.1419 O.3 1 noname -0.3413 22 C13 -1.2453 4.8306 -1.6295 C.3 1 noname 0.1334 23 O10 -9.0611 -0.8514 -1.2210 O.3 1 noname -0.3849 24 C14 -7.6949 -2.7962 -0.4258 C.3 1 noname 0.1838 25 O11 -5.8893 -4.2090 2.4384 O.3 1 noname -0.3934 26 C15 -0.2521 7.4171 -0.7866 C.3 1 noname 0.1124 27 O12 -1.7037 3.4887 -1.7043 O.3 1 noname -0.3849 28 C16 0.2095 4.8447 -1.2046 C.3 1 noname 0.1134 29 O13 -8.0094 -3.2844 -1.7222 O.3 1 noname -0.3656 30 C17 0.7045 6.3009 -1.3647 C.3 1 noname 0.1112 31 C18 -0.6531 8.3765 -1.9090 C.3 1 noname 0.0722 32 O14 0.9601 3.9931 -2.0579 O.3 1 noname -0.3873 33 O15 1.9914 6.4305 -0.7787 O.3 1 noname -0.3874 34 O16 -1.4238 9.4402 -1.3696 O.3 1 noname -0.3934 35 H1 -5.2674 1.3526 -0.2297 H 1 noname 0.0951 36 H2 -2.9862 2.8033 2.0752 H 1 noname 0.0657 37 H3 -3.1251 0.6457 -1.5656 H 1 noname 0.0682 38 H4 -4.4714 4.2775 -0.1117 H 1 noname 0.0661 39 H5 -4.4903 4.7859 2.6081 H 1 noname 0.0591 40 H6 -5.9207 3.7004 2.0251 H 1 noname 0.0591 41 H7 -5.9385 -0.3113 1.7505 H 1 noname 0.0661 42 H8 -1.9878 0.7634 0.8805 H 1 noname 0.2108 43 H9 -2.0657 2.9686 -0.9355 H 1 noname 0.0658 44 H10 -5.0082 2.2638 3.6739 H 1 noname 0.2101 45 H11 -6.7248 -0.1307 -1.0686 H 1 noname 0.0658 46 H12 -4.6166 -2.6734 0.7509 H 1 noname 0.0657 47 H13 -3.9870 2.1663 -2.5522 H 1 noname 0.2106 48 H14 -3.0489 5.9751 -1.1241 H 1 noname 0.0951 49 H15 -7.4639 0.7922 1.4989 H 1 noname 0.2106 50 H16 -8.8459 -1.3452 0.6859 H 1 noname 0.0682 51 H17 -5.3239 -2.3794 3.0368 H 1 noname 0.0591 52 H18 -7.1067 -2.6145 2.4618 H 1 noname 0.0591 53 H19 -1.3209 5.2246 -2.6430 H 1 noname 0.0682 54 H20 -9.4511 -1.5943 -1.6874 H 1 noname 0.2108 55 H21 -8.2140 -3.4289 0.2941 H 1 noname 0.0949 56 H22 -5.8625 -4.4589 3.3649 H 1 noname 0.2101 57 H23 0.2570 7.9544 0.0135 H 1 noname 0.0657 58 H24 -1.8224 3.1412 -0.8173 H 1 noname 0.2108 59 H25 0.3550 4.4343 -0.2054 H 1 noname 0.0658 60 H26 -8.0069 -4.2443 -1.7120 H 1 noname 0.2134 61 H27 0.8373 6.4706 -2.4332 H 1 noname 0.0657 62 H28 0.2537 8.8415 -2.2957 H 1 noname 0.0591 63 H29 -1.3236 7.8448 -2.5842 H 1 noname 0.0591 64 H30 1.4888 3.3933 -1.5267 H 1 noname 0.2106 65 H31 1.9099 6.4223 0.1777 H 1 noname 0.2106 66 H32 -1.3958 9.4015 -0.4108 H 1 noname 0.2101 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 16 11 1 17 13 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 16 21 1 22 16 22 1 23 18 23 1 24 18 24 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 24 29 1 31 26 30 1 32 26 31 1 33 28 32 1 34 28 30 1 35 30 33 1 36 31 34 1 37 2 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 7 40 1 43 8 41 1 44 9 42 1 45 10 43 1 46 12 44 1 47 13 45 1 48 14 46 1 49 15 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 20 51 1 54 20 52 1 55 22 53 1 56 23 54 1 57 24 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 32 64 1 67 33 65 1 68 34 66 1 @SUBSTRUCTURE 1 noname 1