@MOLECULE DB06703 63 66 1 SMALL USER_CHARGES @ATOM 1 Gd1 -0.0918 0.4636 -0.2725 Gd 1 noname 0.3581 2 N1 0.1470 2.5822 0.3035 N.4 1 noname 0.0896 3 N2 -0.6869 0.1183 1.7787 N.4 1 noname 0.0836 4 N3 1.9496 0.5868 -1.0310 N.4 1 noname 0.0836 5 N4 0.2584 -1.7021 -0.3671 N.4 1 noname 0.0836 6 C1 -0.9847 3.3820 -0.3367 C.3 1 noname 0.0199 7 C2 0.0764 2.5588 1.7840 C.3 1 noname 0.0009 8 C3 1.5300 2.9378 -0.1227 C.3 1 noname 0.0009 9 C4 0.1184 1.1594 2.4642 C.3 1 noname 0.0003 10 C5 -0.1464 -1.2140 2.1395 C.3 1 noname 0.0003 11 C6 -2.1208 0.2689 2.1349 C.3 1 noname -0.0032 12 C7 2.5163 1.7492 -0.3273 C.3 1 noname 0.0003 13 C8 2.5780 -0.6314 -0.4751 C.3 1 noname 0.0003 14 C9 1.9988 0.6683 -2.5224 C.3 1 noname -0.0032 15 C10 -0.1205 -2.2495 0.9667 C.3 1 noname 0.0003 16 C11 1.7063 -1.9075 -0.5809 C.3 1 noname 0.0003 17 C12 -0.3152 -2.4927 -1.4871 C.3 1 noname -0.0032 18 C13 -1.2233 3.1367 -1.8702 C.3 1 noname 0.1246 19 C14 -1.1872 4.8739 0.0940 C.3 1 noname 0.0915 20 C15 -3.1527 -0.3696 1.3081 C.2 1 noname -0.0474 21 C16 3.3337 0.6366 -3.1539 C.2 1 noname -0.0474 22 C17 -1.6602 -2.2405 -1.9331 C.2 1 noname -0.0474 23 O1 -2.5088 3.5916 -2.2903 O.3 1 noname -0.3837 24 C18 -0.2034 3.6635 -2.9001 C.3 1 noname 0.0756 25 O2 -0.0118 5.6149 -0.1989 O.3 1 noname -0.3894 26 O3 -4.3560 -0.1354 1.5575 O.2 1 noname -0.4628 27 O4 -2.8959 -1.1847 0.2846 O.3 1 noname -0.4628 28 O5 3.7275 -0.3859 -3.7584 O.2 1 noname -0.4628 29 O6 4.1551 1.7093 -3.0702 O.3 1 noname -0.4628 30 O7 -2.5400 -3.0743 -1.7668 O.2 1 noname -0.4628 31 O8 -1.9541 -1.0716 -2.5414 O.3 1 noname -0.4628 32 O9 -0.6333 3.3215 -4.2095 O.3 1 noname -0.3933 33 H1 -1.7823 2.8659 0.1976 H 1 noname 0.0974 34 H2 0.9795 3.0791 2.1030 H 1 noname 0.0950 35 H3 -0.9035 2.9783 2.0117 H 1 noname 0.0950 36 H4 1.4015 3.3983 -1.1023 H 1 noname 0.0950 37 H5 1.9270 3.5230 0.7067 H 1 noname 0.0950 38 H6 -0.3498 1.2738 3.4418 H 1 noname 0.0949 39 H7 1.1475 0.8077 2.3906 H 1 noname 0.0949 40 H8 0.8917 -1.0242 2.4123 H 1 noname 0.0949 41 H9 -0.8433 -1.6007 2.8830 H 1 noname 0.0949 42 H10 -2.2177 -0.2160 3.1063 H 1 noname 0.0865 43 H11 -2.3205 1.3359 2.0361 H 1 noname 0.0865 44 H12 2.7634 1.3728 0.6654 H 1 noname 0.0949 45 H13 3.3068 2.1080 -0.9864 H 1 noname 0.0949 46 H14 3.4557 -0.8013 -1.0987 H 1 noname 0.0949 47 H15 2.6969 -0.4229 0.5882 H 1 noname 0.0949 48 H16 1.4995 -0.2332 -2.8775 H 1 noname 0.0865 49 H17 1.5944 1.6494 -2.7715 H 1 noname 0.0865 50 H18 -1.1463 -2.5950 0.8382 H 1 noname 0.0949 51 H19 0.6693 -2.9627 1.2030 H 1 noname 0.0949 52 H20 2.0145 -2.5603 0.2358 H 1 noname 0.0949 53 H21 1.7855 -2.2506 -1.6125 H 1 noname 0.0949 54 H22 0.2963 -2.2439 -2.3544 H 1 noname 0.0865 55 H23 -0.3515 -3.5192 -1.1222 H 1 noname 0.0865 56 H24 -1.1992 2.0495 -1.9440 H 1 noname 0.0695 57 H25 -1.9622 5.3120 -0.5350 H 1 noname 0.0633 58 H26 -1.2814 4.9095 1.1793 H 1 noname 0.0633 59 H27 -3.0484 3.7825 -1.5196 H 1 noname 0.2109 60 H28 -0.2186 4.7529 -2.8671 H 1 noname 0.0593 61 H29 0.7343 3.1269 -2.7553 H 1 noname 0.0593 62 H30 0.4110 5.8814 0.6207 H 1 noname 0.2103 63 H31 -0.6622 2.3660 -4.2975 H 1 noname 0.2101 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 6 2 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 9 1 20 8 12 1 21 10 15 1 22 11 20 1 23 13 16 1 24 14 21 1 25 17 22 1 26 18 23 1 27 18 24 1 28 19 25 1 29 20 26 2 30 20 27 1 31 21 28 2 32 21 29 1 33 22 30 2 34 22 31 1 35 24 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 14 48 1 52 14 49 1 53 15 50 1 54 15 51 1 55 16 52 1 56 16 53 1 57 17 54 1 58 17 55 1 59 18 56 1 60 19 57 1 61 19 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 25 62 1 66 32 63 1 @SUBSTRUCTURE 1 noname 1