@MOLECULE DB04070 65 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.9108 7.0728 -6.1941 O.2 1 noname -0.2520 2 C1 4.7577 6.6700 -6.4598 C.2 1 noname 0.1437 3 O2 4.4310 5.8490 -7.5826 O.3 1 noname -0.2030 4 C2 3.5067 6.9967 -5.6163 C.3 1 noname 0.0686 5 C3 5.6132 5.2352 -8.1231 C.3 1 noname 0.0721 6 C4 3.9205 7.4579 -4.1871 C.3 1 noname 0.0710 7 C5 2.7004 8.0516 -6.3994 C.3 1 noname -0.0506 8 C6 5.3092 3.8277 -8.7352 C.3 1 noname 0.0096 9 C7 6.3986 6.1245 -9.1285 C.3 1 noname -0.0286 10 O3 2.8694 8.1169 -3.4732 O.3 1 noname -0.3918 11 C8 4.4750 6.2314 -3.4056 C.3 1 noname 0.0091 12 C9 5.0353 2.7057 -7.6909 C.3 1 noname 0.0686 13 C10 4.1835 3.7928 -9.7999 C.3 1 noname -0.0575 14 C11 7.6280 5.3640 -9.6297 C.3 1 noname -0.0629 15 C12 5.9671 6.3801 -2.9349 C.3 1 noname 0.0617 16 C13 3.5238 5.2586 -2.6686 C.3 1 noname -0.0575 17 O4 3.8622 2.9361 -6.8950 O.3 1 noname -0.3919 18 C14 6.3181 2.3539 -6.8922 C.3 1 noname 0.0414 19 O5 6.0853 6.3460 -1.5172 O.3 1 noname -0.3923 20 C15 7.0168 5.3500 -3.4200 C.3 1 noname -0.0170 21 C16 6.2439 2.1571 -5.3634 C.2 1 noname 0.1384 22 C17 6.9996 1.1417 -7.5300 C.3 1 noname -0.0530 23 C18 6.8550 4.6004 -4.7454 C.3 1 noname -0.0387 24 C19 7.3044 4.3486 -2.2995 C.3 1 noname -0.0600 25 O6 6.4216 1.0300 -4.8529 O.2 1 noname -0.2965 26 C20 5.9445 3.3891 -4.4795 C.3 1 noname 0.0155 27 C21 4.4820 3.8015 -4.6580 C.3 1 noname -0.0555 28 H1 2.8745 6.1208 -5.4710 H 1 noname 0.0433 29 H2 6.2061 5.1543 -7.2120 H 1 noname 0.0613 30 H3 4.6419 8.2734 -4.2396 H 1 noname 0.0612 31 H4 2.1933 8.7150 -5.6988 H 1 noname 0.0239 32 H5 3.3759 8.6334 -7.0266 H 1 noname 0.0239 33 H6 1.9618 7.5524 -7.0266 H 1 noname 0.0239 34 H7 6.2494 3.6126 -9.2430 H 1 noname 0.0353 35 H8 5.7535 6.2748 -9.9941 H 1 noname 0.0290 36 H9 6.7721 6.9837 -8.5714 H 1 noname 0.0290 37 H10 3.0169 8.0244 -2.5291 H 1 noname 0.2104 38 H11 4.5006 5.4831 -4.1977 H 1 noname 0.0353 39 H12 4.6883 1.8003 -8.1888 H 1 noname 0.0611 40 H13 3.2139 3.7628 -9.3027 H 1 noname 0.0235 41 H14 4.2448 4.6852 -10.4229 H 1 noname 0.0235 42 H15 4.2999 2.9060 -10.4229 H 1 noname 0.0235 43 H16 8.2062 5.0063 -8.7777 H 1 noname 0.0231 44 H17 7.3086 4.5151 -10.2342 H 1 noname 0.0231 45 H18 8.2450 6.0288 -10.2342 H 1 noname 0.0231 46 H19 6.2312 7.3684 -3.3112 H 1 noname 0.0606 47 H20 3.6426 5.3801 -1.5920 H 1 noname 0.0235 48 H21 2.4930 5.4775 -2.9474 H 1 noname 0.0235 49 H22 3.7656 4.2330 -2.9474 H 1 noname 0.0235 50 H23 4.0930 2.8908 -5.9642 H 1 noname 0.2104 51 H24 6.9033 3.2701 -6.9722 H 1 noname 0.0406 52 H25 6.1101 5.4336 -1.2199 H 1 noname 0.2104 53 H26 7.8526 6.0022 -3.6734 H 1 noname 0.0326 54 H27 7.3714 0.4803 -6.7473 H 1 noname 0.0238 55 H28 6.2807 0.6043 -8.1485 H 1 noname 0.0238 56 H29 7.8323 1.4766 -8.1485 H 1 noname 0.0238 57 H30 6.3218 5.2635 -5.4266 H 1 noname 0.0277 58 H31 7.8371 4.2141 -5.0181 H 1 noname 0.0277 59 H32 7.2055 3.3339 -2.6849 H 1 noname 0.0234 60 H33 8.3183 4.4993 -1.9290 H 1 noname 0.0234 61 H34 6.5943 4.4993 -1.4864 H 1 noname 0.0234 62 H35 6.1400 3.0857 -3.4510 H 1 noname 0.0380 63 H36 4.0193 3.9319 -3.6797 H 1 noname 0.0237 64 H37 4.4339 4.7397 -5.2107 H 1 noname 0.0237 65 H38 3.9508 3.0266 -5.2107 H 1 noname 0.0237 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 11 15 1 15 11 16 1 16 12 17 1 17 12 18 1 18 15 19 1 19 15 20 1 20 18 21 1 21 18 22 1 22 20 23 1 23 20 24 1 24 21 25 2 25 21 26 1 26 23 26 1 27 26 27 1 28 4 28 1 29 5 29 1 30 6 30 1 31 7 31 1 32 7 32 1 33 7 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 10 37 1 38 11 38 1 39 12 39 1 40 13 40 1 41 13 41 1 42 13 42 1 43 14 43 1 44 14 44 1 45 14 45 1 46 15 46 1 47 16 47 1 48 16 48 1 49 16 49 1 50 17 50 1 51 18 51 1 52 19 52 1 53 20 53 1 54 22 54 1 55 22 55 1 56 22 56 1 57 23 57 1 58 23 58 1 59 24 59 1 60 24 60 1 61 24 61 1 62 26 62 1 63 27 63 1 64 27 64 1 65 27 65 1 @SUBSTRUCTURE 1 noname 1