@MOLECULE 91810653 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 5.6017 1.8398 -1.4355 O.3 1 noname 0.0000 2 O2 3.4340 1.9955 -1.9931 O.3 1 noname 0.0000 3 O3 5.6845 -2.3155 -1.4059 O.3 1 noname 0.0000 4 O4 3.3872 -0.9162 -0.4240 O.3 1 noname 0.0000 5 O5 6.8269 -0.9784 -3.3335 O.3 1 noname 0.0000 6 O6 -0.0860 2.0109 -1.5513 O.2 1 noname 0.0000 7 O7 0.9395 -0.7917 -5.2762 O.3 1 noname 0.0000 8 O8 0.2028 6.2984 1.3705 O.3 1 noname 0.0000 9 O9 -3.6315 0.1915 -4.1144 O.3 1 noname 0.0000 10 O10 3.8889 3.4312 2.6610 O.3 1 noname 0.0000 11 O11 2.4041 5.7631 2.9622 O.3 1 noname 0.0000 12 C1 5.6812 -0.9111 -1.1963 C.3 1 noname 0.0000 13 C2 4.2534 -0.3633 -1.4040 C.3 1 noname 0.0000 14 C3 6.7355 -0.2487 -2.1187 C.3 1 noname 0.0000 15 C4 4.3220 1.1788 -1.2241 C.3 1 noname 0.0000 16 C5 6.4541 1.2499 -2.4334 C.3 1 noname 0.0000 17 C6 2.1347 1.6890 -2.0884 C.2 1 noname 0.0000 18 C7 1.1235 2.2399 -1.2360 C.2 1 noname 0.0000 19 C8 1.7757 0.8991 -3.1245 C.2 1 noname 0.0000 20 C9 0.4493 0.6377 -3.3839 C.2 1 noname 0.0000 21 C10 -0.5098 1.2871 -2.5287 C.2 1 noname 0.0000 22 C11 1.3936 3.0800 -0.1067 C.2 1 noname 0.0000 23 C12 0.0393 -0.1753 -4.4810 C.2 1 noname 0.0000 24 C13 -1.9055 1.1513 -2.7621 C.2 1 noname 0.0000 25 C14 0.6034 4.2716 0.1176 C.2 1 noname 0.0000 26 C15 2.4668 2.8007 0.8062 C.2 1 noname 0.0000 27 C16 -1.3614 -0.3087 -4.7013 C.2 1 noname 0.0000 28 C17 -2.3143 0.3438 -3.8611 C.2 1 noname 0.0000 29 C18 0.9348 5.1826 1.1666 C.2 1 noname 0.0000 30 C19 2.8430 3.6944 1.8490 C.2 1 noname 0.0000 31 C20 2.0625 4.8834 1.9968 C.2 1 noname 0.0000 32 C21 -0.8501 6.0142 2.2800 C.3 1 noname 0.0000 33 H1 5.9265 -0.6574 -0.1650 H 1 noname 0.0000 34 H2 3.9382 -0.6008 -2.4200 H 1 noname 0.0000 35 H3 7.6908 -0.3369 -1.6012 H 1 noname 0.0000 36 H4 4.1695 1.2621 -0.1741 H 1 noname 0.0000 37 H5 5.9801 1.3329 -3.4114 H 1 noname 0.0000 38 H6 7.3954 1.7948 -2.5048 H 1 noname 0.0000 39 H7 6.5912 -2.6634 -1.2740 H 1 noname 0.0000 40 H8 2.4805 -0.5683 -0.5559 H 1 noname 0.0000 41 H9 7.4937 -0.5595 -3.9168 H 1 noname 0.0000 42 H10 2.4747 0.5038 -3.7036 H 1 noname 0.0000 43 H11 -2.5891 1.6154 -2.1640 H 1 noname 0.0000 44 H12 -0.2000 4.4633 -0.4809 H 1 noname 0.0000 45 H13 2.9809 1.9258 0.7032 H 1 noname 0.0000 46 H14 -1.6915 -0.8832 -5.4768 H 1 noname 0.0000 47 H15 0.4689 -1.3004 -5.9691 H 1 noname 0.0000 48 H16 -4.1515 0.6970 -3.4553 H 1 noname 0.0000 49 H17 4.2946 2.5768 2.4046 H 1 noname 0.0000 50 H18 3.1879 5.4289 3.4463 H 1 noname 0.0000 51 H19 -1.4411 6.9151 2.4446 H 1 noname 0.0000 52 H20 -1.4868 5.2325 1.8659 H 1 noname 0.0000 53 H21 -0.4303 5.6769 3.2277 H 1 noname 0.0000 @BOND 1 1 15 1 2 1 16 1 3 15 2 1 4 2 17 1 5 12 3 1 6 3 39 1 7 13 4 1 8 4 40 1 9 14 5 1 10 5 41 1 11 6 18 2 12 6 21 1 13 7 23 1 14 7 47 1 15 8 29 1 16 8 32 1 17 9 28 1 18 9 48 1 19 10 30 1 20 10 49 1 21 11 31 1 22 11 50 1 23 12 13 1 24 12 14 1 25 12 33 1 26 13 15 1 27 13 34 1 28 14 16 1 29 14 35 1 30 15 36 1 31 16 37 1 32 16 38 1 33 17 18 1 34 17 19 2 35 18 22 1 36 19 20 1 37 19 42 1 38 20 21 1 39 20 23 2 40 21 24 2 41 22 25 1 42 22 26 2 43 23 27 1 44 24 28 1 45 24 43 1 46 25 29 2 47 25 44 1 48 26 30 1 49 26 45 1 50 27 28 2 51 27 46 1 52 29 31 1 53 30 31 2 54 32 51 1 55 32 52 1 56 32 53 1 @SUBSTRUCTURE 1 noname 1