@MOLECULE DB00984 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 -6.1144 -0.3994 3.2001 O.2 1 noname -0.3012 2 C1 -5.0840 0.3066 3.2484 C.2 1 noname 0.0933 3 C2 -4.1354 0.2791 4.3595 C.2 1 noname 0.0217 4 C3 -4.6738 1.3084 2.1328 C.3 1 noname 0.0107 5 C4 -2.8460 0.6598 4.2748 C.2 1 noname -0.0360 6 C5 -3.1791 1.0979 1.7686 C.3 1 noname -0.0392 7 C6 -2.2118 1.1765 3.0121 C.3 1 noname -0.0163 8 C7 -2.0610 0.4977 5.4934 C.3 1 noname -0.0310 9 C8 -0.8352 0.4385 2.7759 C.3 1 noname -0.0316 10 C9 -0.7697 -0.3252 5.2114 C.3 1 noname -0.0461 11 C10 0.0103 0.4503 4.1261 C.3 1 noname -0.0342 12 C11 -0.0575 0.9060 1.4961 C.3 1 noname -0.0490 13 C12 1.4725 -0.0088 3.8305 C.3 1 noname -0.0303 14 C13 1.3352 1.5778 1.7025 C.3 1 noname -0.0448 15 C14 2.1101 1.1270 2.9936 C.3 1 noname -0.0025 16 C15 2.5497 -0.2584 4.8986 C.3 1 noname -0.0470 17 C16 3.5303 0.5958 2.7947 C.3 1 noname 0.0729 18 C17 2.1444 2.3063 3.9677 C.3 1 noname -0.0569 19 C18 3.8893 -0.1033 4.1328 C.3 1 noname -0.0252 20 O2 4.4164 1.6837 2.5765 O.3 1 noname -0.2042 21 C19 5.1201 1.7610 1.4270 C.2 1 noname 0.1412 22 O3 4.9917 0.8749 0.5548 O.2 1 noname -0.2538 23 C20 6.0311 2.8796 1.2026 C.3 1 noname 0.0377 24 C21 6.6979 2.7276 -0.1661 C.3 1 noname -0.0185 25 C22 7.6090 3.8463 -0.3905 C.2 1 noname -0.0547 26 C23 8.3335 3.9258 -1.5740 C.2 1 noname -0.0571 27 C24 7.7517 4.8317 0.5794 C.2 1 noname -0.0571 28 C25 9.2009 4.9908 -1.7877 C.2 1 noname -0.0605 29 C26 8.6190 5.8966 0.3658 C.2 1 noname -0.0605 30 C27 9.3436 5.9762 -0.8178 C.2 1 noname -0.0616 31 H1 -4.4193 -0.0610 5.3554 H 1 noname 0.0659 32 H2 -5.2526 1.0472 1.2469 H 1 noname 0.0350 33 H3 -4.7547 2.3073 2.5616 H 1 noname 0.0350 34 H4 -3.1097 0.0770 1.3931 H 1 noname 0.0277 35 H5 -2.9137 1.9352 1.1232 H 1 noname 0.0277 36 H6 -2.0327 2.2377 3.1849 H 1 noname 0.0352 37 H7 -1.7558 1.5052 5.7760 H 1 noname 0.0313 38 H8 -2.6877 -0.0901 6.1641 H 1 noname 0.0313 39 H9 -1.0452 -0.5987 2.5147 H 1 noname 0.0312 40 H10 -0.1655 -0.3104 6.1185 H 1 noname 0.0273 41 H11 -1.0745 -1.2763 4.7750 H 1 noname 0.0273 42 H12 0.1397 1.4375 4.5699 H 1 noname 0.0309 43 H13 0.1519 -0.0081 0.9405 H 1 noname 0.0270 44 H14 -0.6803 1.6828 1.0526 H 1 noname 0.0270 45 H15 1.2847 -1.0086 3.4392 H 1 noname 0.0312 46 H16 1.9443 1.2454 0.8619 H 1 noname 0.0273 47 H17 1.1273 2.6391 1.8388 H 1 noname 0.0273 48 H18 2.4846 0.5467 5.6306 H 1 noname 0.0270 49 H19 2.4638 -1.2962 5.2209 H 1 noname 0.0270 50 H20 3.6484 -0.0243 1.9061 H 1 noname 0.0615 51 H21 2.1335 1.9323 4.9915 H 1 noname 0.0237 52 H22 3.0516 2.8875 3.8028 H 1 noname 0.0237 53 H23 1.2724 2.9392 3.8028 H 1 noname 0.0237 54 H24 4.5171 0.5810 4.7036 H 1 noname 0.0293 55 H25 4.2500 -1.1040 3.8950 H 1 noname 0.0293 56 H26 5.4067 3.7723 1.1672 H 1 noname 0.0376 57 H27 6.8097 2.7888 1.9600 H 1 noname 0.0376 58 H28 7.3224 1.8349 -0.1307 H 1 noname 0.0321 59 H29 5.9194 2.8185 -0.9235 H 1 noname 0.0321 60 H30 8.2216 3.1531 -2.3346 H 1 noname 0.0625 61 H31 7.1835 4.7693 1.5075 H 1 noname 0.0625 62 H32 9.7691 5.0532 -2.7158 H 1 noname 0.0622 63 H33 8.7310 6.6694 1.1263 H 1 noname 0.0622 64 H34 10.0238 6.8113 -0.9853 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 7 6 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 17 19 1 24 20 21 1 25 21 22 2 26 21 23 1 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 2 33 28 30 2 34 29 30 1 35 3 31 1 36 4 32 1 37 4 33 1 38 6 34 1 39 6 35 1 40 7 36 1 41 8 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 14 46 1 51 14 47 1 52 16 48 1 53 16 49 1 54 17 50 1 55 18 51 1 56 18 52 1 57 18 53 1 58 19 54 1 59 19 55 1 60 23 56 1 61 23 57 1 62 24 58 1 63 24 59 1 64 26 60 1 65 27 61 1 66 28 62 1 67 29 63 1 68 30 64 1 @SUBSTRUCTURE 1 noname 1