@MOLECULE DB01922 67 69 1 SMALL USER_CHARGES @ATOM 1 O1 5.8214 0.1504 -0.8897 O.3 1 noname -0.3413 2 C1 4.8017 0.2592 0.1428 C.3 1 noname 0.1869 3 C2 7.2043 0.4074 -0.5538 C.3 1 noname 0.1128 4 O2 3.6241 0.5328 -0.6201 O.3 1 noname -0.3413 5 C3 5.0948 1.2480 1.3241 C.3 1 noname 0.1334 6 C4 7.4551 1.6868 0.3157 C.3 1 noname 0.1179 7 C5 7.8732 -0.8118 0.1079 C.3 1 noname 0.0722 8 C6 2.4079 0.1809 0.0493 C.3 1 noname 0.1143 9 O3 3.9397 1.8684 1.8851 O.3 1 noname -0.3849 10 C7 6.1526 2.2867 0.9216 C.3 1 noname 0.1138 11 O4 8.1217 2.7610 -0.3693 O.3 1 noname -0.3409 12 O5 7.8313 -1.9165 -0.7833 O.3 1 noname -0.3934 13 C8 1.2792 0.8282 -0.7974 C.3 1 noname 0.1152 14 C9 2.2324 -1.3660 0.2495 C.3 1 noname 0.1036 15 O6 6.5084 3.0351 2.0651 O.3 1 noname -0.3873 16 C10 9.4158 2.4468 -0.9566 C.3 1 noname 0.1869 17 O7 0.1475 1.0180 0.0409 O.3 1 noname -0.3870 18 C11 0.8911 -0.0106 -2.0515 C.3 1 noname 0.1363 19 N1 1.6107 -2.0076 -0.8362 N.2 1 noname -0.2379 20 C12 1.5146 -1.6526 1.5768 C.3 1 noname 0.0683 21 O8 9.8996 3.6084 -1.7031 O.3 1 noname -0.3413 22 C13 10.4693 1.8403 0.0413 C.3 1 noname 0.1334 23 O9 1.6926 0.3945 -3.1526 O.3 1 noname -0.3827 24 C14 1.0385 -1.4513 -1.8533 C.2 1 noname -0.0116 25 O10 1.3649 -3.0551 1.7408 O.3 1 noname -0.3939 26 C15 10.7693 4.5509 -1.0226 C.3 1 noname 0.1124 27 O11 10.0836 2.1374 1.3752 O.3 1 noname -0.3849 28 C16 11.9087 2.3356 -0.1996 C.3 1 noname 0.1134 29 N2 0.5527 -2.2407 -2.7790 N.3 1 noname -0.0225 30 C17 12.0057 3.8777 -0.3399 C.3 1 noname 0.1112 31 C18 11.2495 5.6106 -2.0162 C.3 1 noname 0.0722 32 O12 12.4317 1.7202 -1.3676 O.3 1 noname -0.3873 33 O13 0.1797 -3.3630 -2.2394 O.3 1 noname -0.3291 34 O14 12.2137 4.4573 0.9396 O.3 1 noname -0.3874 35 O15 10.1294 6.3009 -2.5503 O.3 1 noname -0.3934 36 H1 4.6895 -0.6979 0.6521 H 1 noname 0.0951 37 H2 7.5936 0.5728 -1.5584 H 1 noname 0.0657 38 H3 5.4262 0.6789 2.1926 H 1 noname 0.0682 39 H4 8.1673 1.3698 1.0775 H 1 noname 0.0661 40 H5 8.9317 -0.5881 0.2407 H 1 noname 0.0591 41 H6 7.2674 -1.1085 0.9641 H 1 noname 0.0591 42 H7 2.4752 0.5991 1.0536 H 1 noname 0.0656 43 H8 3.9942 1.8392 2.8431 H 1 noname 0.2108 44 H9 5.6940 2.9667 0.2037 H 1 noname 0.0658 45 H10 7.8002 -2.7331 -0.2796 H 1 noname 0.2101 46 H11 1.5792 1.8226 -1.1278 H 1 noname 0.0660 47 H12 3.1943 -1.8775 0.2154 H 1 noname 0.0604 48 H13 6.7315 2.4371 2.7822 H 1 noname 0.2106 49 H14 9.2005 1.6779 -1.6985 H 1 noname 0.0951 50 H15 0.4193 0.9724 0.9605 H 1 noname 0.2107 51 H16 -0.1527 0.1428 -2.3257 H 1 noname 0.0708 52 H17 2.1666 -1.3340 2.3902 H 1 noname 0.0587 53 H18 0.5005 -1.2595 1.5053 H 1 noname 0.0587 54 H19 10.4693 0.7528 -0.0325 H 1 noname 0.0682 55 H20 2.0250 -0.3817 -3.6092 H 1 noname 0.2111 56 H21 1.3422 -3.2673 2.6768 H 1 noname 0.2101 57 H22 10.1180 4.9783 -0.2603 H 1 noname 0.0657 58 H23 9.9440 1.3193 1.8578 H 1 noname 0.2108 59 H24 12.5407 2.0027 0.6237 H 1 noname 0.0658 60 H25 0.4771 -2.0175 -3.7612 H 1 noname 0.1624 61 H26 12.8971 4.1070 -0.9238 H 1 noname 0.0657 62 H27 11.8161 6.3598 -1.4631 H 1 noname 0.0591 63 H28 11.7058 5.0977 -2.8628 H 1 noname 0.0591 64 H29 12.3893 0.7658 -1.2728 H 1 noname 0.2106 65 H30 0.2064 -3.2827 -1.2831 H 1 noname 0.2379 66 H31 12.3198 3.7616 1.5926 H 1 noname 0.2106 67 H32 9.5871 6.6350 -1.8320 H 1 noname 0.2101 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 16 11 1 17 13 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 16 21 1 22 16 22 1 23 18 23 1 24 18 24 1 25 19 24 2 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 24 29 1 31 26 30 1 32 26 31 1 33 28 32 1 34 28 30 1 35 29 33 1 36 30 34 1 37 31 35 1 38 2 36 1 39 3 37 1 40 5 38 1 41 6 39 1 42 7 40 1 43 7 41 1 44 8 42 1 45 9 43 1 46 10 44 1 47 12 45 1 48 13 46 1 49 14 47 1 50 15 48 1 51 16 49 1 52 17 50 1 53 18 51 1 54 20 52 1 55 20 53 1 56 22 54 1 57 23 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 32 64 1 67 33 65 1 68 34 66 1 69 35 67 1 @SUBSTRUCTURE 1 noname 1