@MOLECULE DB03615 65 67 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7295 0.8134 -4.3427 O.3 1 noname -0.3434 2 C1 0.1260 0.3663 -5.4411 C.3 1 noname 0.1760 3 C2 -1.7907 1.7832 -4.5784 C.3 1 noname 0.1015 4 O2 1.3852 -0.1933 -5.0299 O.3 1 noname -0.3431 5 C3 0.4115 1.4404 -6.5177 C.3 1 noname 0.0849 6 C4 -2.1456 2.0813 -6.0707 C.3 1 noname 0.1091 7 C5 -3.0362 1.3614 -3.7827 C.3 1 noname 0.0217 8 C6 1.2816 -1.3013 -4.1373 C.3 1 noname 0.1048 9 N1 1.3591 2.4376 -6.0116 N.3 1 noname -0.3212 10 C7 -0.8836 2.1499 -6.9861 C.3 1 noname 0.1026 11 O3 -2.8321 3.3183 -6.1978 O.3 1 noname -0.3875 12 N2 -2.7128 1.3191 -2.3575 N.3 1 noname -0.3279 13 C8 0.3816 -2.5303 -4.5448 C.3 1 noname 0.1160 14 C9 2.6633 -1.6061 -3.5133 C.3 1 noname 0.0350 15 O4 -1.2159 1.6008 -8.2543 O.3 1 noname -0.3884 16 O5 -0.9459 -2.3306 -3.9786 O.3 1 noname -0.3409 17 C10 0.9432 -3.9555 -4.2005 C.3 1 noname 0.0981 18 N3 2.5246 -1.7180 -2.0638 N.3 1 noname -0.3253 19 C11 3.3777 -2.8693 -4.0861 C.3 1 noname -0.0174 20 C12 -1.1316 -2.3731 -2.5267 C.3 1 noname 0.1869 21 O6 0.2810 -4.9334 -5.0019 O.3 1 noname -0.3886 22 C13 2.4947 -4.1354 -4.2889 C.3 1 noname 0.0346 23 O7 -2.4962 -2.3837 -2.1172 O.3 1 noname -0.3413 24 C14 -0.5948 -1.1531 -1.7506 C.3 1 noname 0.1334 25 N4 2.8780 -5.1000 -3.2608 N.3 1 noname -0.3253 26 C15 -2.3312 -2.2732 -0.7126 C.3 1 noname 0.1125 27 O8 0.8224 -1.2178 -1.6885 O.3 1 noname -0.3849 28 C16 -1.1672 -1.3524 -0.3723 C.3 1 noname 0.1134 29 C17 -3.6158 -1.7228 -0.0900 C.3 1 noname 0.0722 30 O9 -0.2299 -2.0521 0.4328 O.3 1 noname -0.3873 31 O10 -4.6936 -2.6032 -0.3722 O.3 1 noname -0.3934 32 H1 -0.4702 -0.4658 -5.8158 H 1 noname 0.0940 33 H2 -1.3397 2.6976 -4.1929 H 1 noname 0.0646 34 H3 0.8943 0.9581 -7.3677 H 1 noname 0.0544 35 H4 -2.8484 1.3205 -6.4105 H 1 noname 0.0656 36 H5 -3.7826 2.1475 -3.8964 H 1 noname 0.0453 37 H6 -3.2768 0.3364 -4.0649 H 1 noname 0.0453 38 H7 0.6374 -0.8328 -3.3933 H 1 noname 0.0649 39 H8 2.3196 2.1786 -5.8372 H 1 noname 0.1189 40 H9 1.0516 3.3837 -5.8372 H 1 noname 0.1189 41 H10 -0.6447 3.2095 -7.0782 H 1 noname 0.0647 42 H11 -3.0261 3.6678 -5.3250 H 1 noname 0.2106 43 H12 -1.7481 1.3045 -2.0588 H 1 noname 0.1185 44 H13 -3.4541 1.3045 -1.6717 H 1 noname 0.1185 45 H14 0.2714 -2.5332 -5.6292 H 1 noname 0.0660 46 H15 3.3077 -0.7505 -3.7152 H 1 noname 0.0491 47 H16 -1.2021 0.6424 -8.2016 H 1 noname 0.2106 48 H17 0.6693 -4.1788 -3.1693 H 1 noname 0.0645 49 H18 3.3473 -1.7567 -1.4792 H 1 noname 0.1187 50 H19 1.6059 -1.7567 -1.6459 H 1 noname 0.1187 51 H20 3.7049 -2.5856 -5.0864 H 1 noname 0.0300 52 H21 4.1123 -3.1509 -3.3318 H 1 noname 0.0300 53 H22 -0.6428 -3.3260 -2.3238 H 1 noname 0.0951 54 H23 -0.1524 -5.5735 -4.4326 H 1 noname 0.2106 55 H24 2.7117 -4.5016 -5.2924 H 1 noname 0.0491 56 H25 -0.7976 -0.1756 -2.1882 H 1 noname 0.0682 57 H26 2.1976 -5.7564 -2.9054 H 1 noname 0.1187 58 H27 3.8233 -5.1105 -2.9054 H 1 noname 0.1187 59 H28 -2.1179 -3.2899 -0.3827 H 1 noname 0.0657 60 H29 1.1022 -1.2305 -0.7703 H 1 noname 0.2108 61 H30 -1.3856 -0.4541 0.2051 H 1 noname 0.0658 62 H31 -3.5009 -1.7419 0.9938 H 1 noname 0.0591 63 H32 -3.8630 -0.7892 -0.5955 H 1 noname 0.0591 64 H33 -0.4299 -1.9028 1.3598 H 1 noname 0.2106 65 H34 -5.0758 -2.9154 0.4512 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 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 20 16 1 21 17 21 1 22 17 22 1 23 19 22 1 24 20 23 1 25 20 24 1 26 22 25 1 27 23 26 1 28 24 27 1 29 24 28 1 30 26 29 1 31 26 28 1 32 28 30 1 33 29 31 1 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 12 43 1 46 12 44 1 47 13 45 1 48 14 46 1 49 15 47 1 50 17 48 1 51 18 49 1 52 18 50 1 53 19 51 1 54 19 52 1 55 20 53 1 56 21 54 1 57 22 55 1 58 24 56 1 59 25 57 1 60 25 58 1 61 26 59 1 62 27 60 1 63 28 61 1 64 29 62 1 65 29 63 1 66 30 64 1 67 31 65 1 @SUBSTRUCTURE 1 noname 1