@MOLECULE DB02675 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 0.6746 1.3737 6.2188 O.2 1 noname -0.2480 2 C1 1.1342 0.7466 5.2400 C.2 1 noname 0.1460 3 O2 0.7067 -0.5074 4.9806 O.3 1 noname -0.2127 4 C2 2.1333 1.3704 4.3773 C.3 1 noname 0.1169 5 N1 3.3568 0.5702 4.3911 N.3 1 noname -0.3157 6 C3 1.6182 1.4484 3.0135 C.2 1 noname -0.0521 7 C4 0.8870 2.6147 2.6240 C.2 1 noname -0.0389 8 C5 1.8667 0.3544 2.1240 C.2 1 noname -0.0389 9 C6 0.4012 2.6916 1.2796 C.2 1 noname -0.0239 10 C7 1.3894 0.4465 0.7746 C.2 1 noname -0.0239 11 C8 0.6885 1.6312 0.3470 C.2 1 noname 0.0027 12 O3 0.3110 1.7972 -0.9831 O.3 1 noname -0.2521 13 C9 1.3590 2.3716 -1.8316 C.3 1 noname 0.1926 14 O4 1.1124 2.2863 -3.2784 O.3 1 noname -0.3409 15 C10 1.8333 3.7897 -1.3556 C.3 1 noname 0.1405 16 C11 1.6092 3.3470 -4.1766 C.3 1 noname 0.1124 17 O5 3.2708 3.9632 -1.5253 O.3 1 noname -0.3384 18 C12 1.0764 4.8893 -2.1025 C.3 1 noname 0.1138 19 C13 1.3905 4.8059 -3.6267 C.3 1 noname 0.1112 20 C14 3.1000 3.1783 -4.5626 C.3 1 noname 0.0722 21 C15 4.0745 3.0111 -0.7854 C.3 1 noname 0.1870 22 O6 1.4256 6.1466 -1.5213 O.3 1 noname -0.3873 23 O7 0.2809 5.4053 -4.2595 O.3 1 noname -0.3874 24 O8 3.2788 1.9371 -5.2289 O.3 1 noname -0.3934 25 O9 5.4772 3.0311 -1.2556 O.3 1 noname -0.3413 26 C16 3.8147 3.1781 0.7571 C.3 1 noname 0.1334 27 C17 6.5034 2.7697 -0.2536 C.3 1 noname 0.1124 28 O10 3.9206 1.9136 1.3945 O.3 1 noname -0.3849 29 C18 4.9090 4.1005 1.2748 C.3 1 noname 0.1134 30 C19 6.3337 3.5247 1.1005 C.3 1 noname 0.1112 31 C20 6.5884 1.2648 0.0089 C.3 1 noname 0.0722 32 O11 4.6781 4.3854 2.6466 O.3 1 noname -0.3873 33 O12 7.2826 4.5783 1.1771 O.3 1 noname -0.3874 34 O13 6.9216 0.5922 -1.1965 O.3 1 noname -0.3934 35 H1 0.5493 -0.9692 5.8073 H 1 noname 0.2213 36 H2 2.3503 2.3747 4.7411 H 1 noname 0.0623 37 H3 3.3007 -0.4382 4.3958 H 1 noname 0.1195 38 H4 4.2582 1.0259 4.3958 H 1 noname 0.1195 39 H5 0.7050 3.4229 3.3324 H 1 noname 0.0627 40 H6 2.4069 -0.5283 2.4662 H 1 noname 0.0627 41 H7 -0.1859 3.5552 0.9670 H 1 noname 0.0650 42 H8 1.5578 -0.3766 0.0802 H 1 noname 0.0650 43 H9 2.1545 1.6360 -1.7128 H 1 noname 0.0956 44 H10 1.6745 3.9013 -0.2830 H 1 noname 0.0687 45 H11 0.9760 3.1596 -5.0438 H 1 noname 0.0657 46 H12 -0.0019 4.8328 -1.9537 H 1 noname 0.0658 47 H13 2.2820 5.3800 -3.8792 H 1 noname 0.0657 48 H14 3.3494 3.9392 -5.3021 H 1 noname 0.0591 49 H15 3.6832 3.0979 -3.6452 H 1 noname 0.0591 50 H16 3.7750 2.0050 -1.0788 H 1 noname 0.0951 51 H17 1.4053 6.0734 -0.5643 H 1 noname 0.2106 52 H18 -0.3278 5.7342 -3.5941 H 1 noname 0.2106 53 H19 3.3797 1.2371 -4.5797 H 1 noname 0.2101 54 H20 2.8162 3.5262 1.0219 H 1 noname 0.0682 55 H21 7.3937 3.1611 -0.7459 H 1 noname 0.0657 56 H22 3.9105 2.0336 2.3469 H 1 noname 0.2108 57 H23 4.8311 5.0489 0.7432 H 1 noname 0.0658 58 H24 6.5652 2.8632 1.9352 H 1 noname 0.0657 59 H25 7.4264 1.0863 0.6827 H 1 noname 0.0591 60 H26 5.5917 0.9113 0.2731 H 1 noname 0.0591 61 H27 4.5960 3.5629 3.1348 H 1 noname 0.2106 62 H28 7.4637 4.7795 2.0982 H 1 noname 0.2106 63 H29 6.8825 -0.3565 -1.0550 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 13 12 1 14 13 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 21 17 1 22 18 22 1 23 18 19 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 25 27 1 29 26 28 1 30 26 29 1 31 27 30 1 32 27 31 1 33 29 32 1 34 29 30 1 35 30 33 1 36 31 34 1 37 3 35 1 38 4 36 1 39 5 37 1 40 5 38 1 41 7 39 1 42 8 40 1 43 9 41 1 44 10 42 1 45 13 43 1 46 15 44 1 47 16 45 1 48 18 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 26 54 1 57 27 55 1 58 28 56 1 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 32 61 1 64 33 62 1 65 34 63 1 @SUBSTRUCTURE 1 noname 1