@MOLECULE DB03199 80 84 1 SMALL USER_CHARGES @ATOM 1 O1 0.1398 -6.7332 -4.8409 O.2 1 noname -0.2889 2 C1 0.2028 -5.5442 -5.2143 C.2 1 noname 0.0991 3 C2 -0.4114 -4.4946 -4.4411 C.2 1 noname 0.0572 4 C3 0.9394 -5.2601 -6.4009 C.2 1 noname 0.0473 5 C4 -1.3009 -4.8265 -3.3922 C.2 1 noname 0.0480 6 C5 -0.1006 -3.1334 -4.6966 C.2 1 noname 0.0570 7 C6 1.3820 -6.3088 -7.2883 C.2 1 noname 0.0490 8 C7 1.2210 -3.8914 -6.7159 C.2 1 noname 0.0295 9 O2 -1.6497 -6.1291 -3.1775 O.3 1 noname -0.2765 10 C8 -1.7672 -3.8233 -2.5065 C.2 1 noname 0.0299 11 C9 0.7646 -2.8395 -5.8297 C.2 1 noname 0.0914 12 C10 -0.6507 -2.1231 -3.8362 C.2 1 noname 0.0448 13 O3 1.1554 -7.6326 -7.0761 O.3 1 noname -0.2689 14 C11 2.0816 -5.9882 -8.4794 C.2 1 noname -0.0019 15 C12 1.9348 -3.6083 -7.9262 C.2 1 noname -0.0194 16 C13 -1.4858 -2.4465 -2.7234 C.2 1 noname 0.0290 17 C14 -2.3919 -4.3199 -1.2462 C.3 1 noname 0.0914 18 O4 1.0935 -1.6577 -6.0751 O.2 1 noname -0.2913 19 O5 -0.3365 -0.8250 -4.0450 O.3 1 noname -0.2773 20 C15 -0.0744 -8.0052 -7.6805 C.3 1 noname 0.0423 21 C16 2.3590 -4.6421 -8.8007 C.2 1 noname -0.0226 22 C17 -2.1127 -1.4168 -1.8077 C.3 1 noname 0.1018 23 O6 -1.4454 -4.3868 -0.1174 O.3 1 noname -0.3443 24 C18 -3.6410 -3.4197 -0.9626 C.3 1 noname 0.0079 25 C19 -1.1919 -0.8608 -0.7906 C.2 1 noname 0.1444 26 C20 -3.4852 -1.8818 -1.1991 C.3 1 noname 0.0837 27 C21 -0.0552 -4.8754 -0.2040 C.3 1 noname 0.1602 28 O7 -0.7789 0.3051 -0.9829 O.2 1 noname -0.2507 29 O8 -0.7455 -1.6558 0.2220 O.3 1 noname -0.2067 30 O9 -3.7697 -1.2848 0.0531 O.3 1 noname -0.3884 31 C22 -4.6233 -1.3387 -2.0776 C.3 1 noname -0.0257 32 O10 0.4367 -4.6864 1.1678 O.3 1 noname -0.3468 33 C23 0.9020 -4.1945 -1.2631 C.3 1 noname 0.0166 34 C24 -1.1073 -1.6280 1.6044 C.3 1 noname 0.0453 35 C25 -4.5595 0.1896 -2.1077 C.3 1 noname -0.0626 36 C26 1.8633 -4.5075 1.4573 C.3 1 noname 0.0854 37 C27 1.6362 -2.9874 -0.6377 C.3 1 noname 0.0424 38 C28 2.5697 -3.4597 0.5118 C.3 1 noname 0.0957 39 C29 2.5511 -5.8717 1.6712 C.3 1 noname -0.0359 40 N1 2.3107 -2.1588 -1.6341 N.3 1 noname -0.3035 41 O11 3.9010 -3.7792 0.0776 O.3 1 noname -0.3887 42 C30 2.9792 -1.0424 -0.9676 C.3 1 noname -0.0132 43 C31 3.3007 -2.9637 -2.3478 C.3 1 noname -0.0132 44 H1 -1.6946 -6.2969 -2.2334 H 1 noname 0.2182 45 H2 2.4082 -6.7813 -9.1520 H 1 noname 0.0650 46 H3 2.1619 -2.5752 -8.1896 H 1 noname 0.0630 47 H4 -2.6467 -5.3729 -1.3668 H 1 noname 0.0658 48 H5 -0.2292 -0.3818 -3.2003 H 1 noname 0.2182 49 H6 -0.8077 -8.2274 -6.9053 H 1 noname 0.0535 50 H7 -0.4377 -7.1854 -8.3001 H 1 noname 0.0535 51 H8 0.0784 -8.8889 -8.3001 H 1 noname 0.0535 52 H9 2.8971 -4.4027 -9.7179 H 1 noname 0.0623 53 H10 -2.2732 -0.5569 -2.4580 H 1 noname 0.0490 54 H11 -4.3929 -3.7421 -1.6829 H 1 noname 0.0326 55 H12 -3.8297 -3.5241 0.1058 H 1 noname 0.0326 56 H13 -0.1004 -5.9202 -0.5113 H 1 noname 0.0922 57 H14 -3.9185 -1.9707 0.7081 H 1 noname 0.2108 58 H15 -4.4284 -1.6805 -3.0942 H 1 noname 0.0293 59 H16 -5.5580 -1.6036 -1.5834 H 1 noname 0.0293 60 H17 1.6739 -4.9240 -1.5085 H 1 noname 0.0335 61 H18 0.2667 -3.7877 -2.0498 H 1 noname 0.0335 62 H19 -1.2043 -2.6485 1.9752 H 1 noname 0.0536 63 H20 -0.3357 -1.1073 2.1715 H 1 noname 0.0536 64 H21 -2.0577 -1.1073 1.7209 H 1 noname 0.0536 65 H22 -4.5435 0.5728 -1.0874 H 1 noname 0.0231 66 H23 -3.6555 0.5054 -2.6286 H 1 noname 0.0231 67 H24 -5.4339 0.5796 -2.6286 H 1 noname 0.0231 68 H25 1.8944 -4.0321 2.4376 H 1 noname 0.0629 69 H26 0.9079 -2.2783 -0.2442 H 1 noname 0.0496 70 H27 2.8644 -2.6052 1.1210 H 1 noname 0.0644 71 H28 2.6489 -6.0658 2.7393 H 1 noname 0.0258 72 H29 1.9505 -6.6573 1.2127 H 1 noname 0.0258 73 H30 3.5398 -5.8560 1.2127 H 1 noname 0.0258 74 H31 4.4637 -3.9142 0.8436 H 1 noname 0.2106 75 H32 2.9047 -1.1668 0.1127 H 1 noname 0.0394 76 H33 4.0292 -1.0211 -1.2593 H 1 noname 0.0394 77 H34 2.5021 -0.1067 -1.2593 H 1 noname 0.0394 78 H35 3.9361 -3.4802 -1.6283 H 1 noname 0.0394 79 H36 2.7907 -3.6960 -2.9736 H 1 noname 0.0394 80 H37 3.9136 -2.3149 -2.9736 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 14 1 14 8 15 2 15 8 11 1 16 10 16 2 17 10 17 1 18 11 18 2 19 12 19 1 20 12 16 1 21 13 20 1 22 14 21 2 23 15 21 1 24 16 22 1 25 17 23 1 26 17 24 1 27 22 25 1 28 22 26 1 29 27 23 1 30 24 26 1 31 25 28 2 32 25 29 1 33 26 30 1 34 26 31 1 35 27 32 1 36 27 33 1 37 29 34 1 38 31 35 1 39 32 36 1 40 33 37 1 41 36 38 1 42 36 39 1 43 37 40 1 44 37 38 1 45 38 41 1 46 40 42 1 47 40 43 1 48 9 44 1 49 14 45 1 50 15 46 1 51 17 47 1 52 19 48 1 53 20 49 1 54 20 50 1 55 20 51 1 56 21 52 1 57 22 53 1 58 24 54 1 59 24 55 1 60 27 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 78 41 74 1 79 42 75 1 80 42 76 1 81 42 77 1 82 43 78 1 83 43 79 1 84 43 80 1 @SUBSTRUCTURE 1 noname 1