@MOLECULE FDBD00405 73 71 0 0 0 SMALL USER_CHARGES @ATOM 1 Gd -0.1558 1.9441 -0.1146 Gd 1 UNK 0.0000 2 O 2.1973 3.0901 1.2263 O.co2 1 UNK -0.5000 3 O1 2.8575 3.6292 -0.8294 O.co2 1 UNK -0.5000 4 O2 11.0072 1.9111 1.8923 O.2 1 UNK 0.0000 5 O3 3.2804 7.1715 -0.4228 O.2 1 UNK 0.0000 6 O4 9.7180 -0.7957 0.0871 O.co2 1 UNK -0.5000 7 O5 6.1230 6.7770 -1.3799 O.co2 1 UNK -0.5000 8 O6 11.1078 -0.2770 -1.5709 O.co2 1 UNK -0.5000 9 O7 5.5386 4.6394 -1.5753 O.co2 1 UNK -0.5000 10 O8 15.5197 0.4185 0.0453 O.3 1 UNK 0.0000 11 O9 -1.0615 4.8766 -1.3114 O.3 1 UNK 0.0000 12 N 5.3281 2.5553 0.4699 N.4 1 UNK 1.0000 13 N1 8.8490 1.8991 -0.1773 N.4 1 UNK 1.0000 14 N2 4.8433 5.0373 1.1904 N.4 1 UNK 1.0000 15 N3 12.1836 1.9840 -0.0454 N.am 1 UNK 0.0000 16 N4 1.8281 5.8733 0.7384 N.am 1 UNK 0.0000 17 C 6.3910 1.7355 -0.1273 C.3 1 UNK 0.0000 18 C1 5.6130 2.7873 1.8953 C.3 1 UNK 0.0000 19 C2 7.6034 2.6345 -0.4339 C.3 1 UNK 0.0000 20 C3 5.0702 4.1588 2.3478 C.3 1 UNK 0.0000 21 C4 4.0233 1.9012 0.2975 C.3 1 UNK 0.0000 22 C5 9.9343 2.8711 0.0251 C.3 1 UNK 0.0000 23 C6 4.0648 6.2188 1.5862 C.3 1 UNK 0.0000 24 C7 9.1426 1.0228 -1.3229 C.3 1 UNK 0.0000 25 C8 6.1162 5.4458 0.5784 C.3 1 UNK 0.0000 26 C9 2.9496 2.9475 0.2261 C.2 1 UNK 0.0000 27 C10 11.0939 2.2112 0.7125 C.2 1 UNK 0.0000 28 C11 3.0198 6.4675 0.5394 C.2 1 UNK 0.0000 29 C12 10.0527 -0.0968 -0.9064 C.2 1 UNK 0.0000 30 C13 5.9123 5.6332 -0.8966 C.2 1 UNK 0.0000 31 C14 13.3323 1.3309 0.5534 C.3 1 UNK 0.0000 32 C15 0.7834 6.0423 -0.2535 C.3 1 UNK 0.0000 33 C16 14.3663 1.0231 -0.5446 C.3 1 UNK 0.0000 34 C17 -0.1177 4.7943 -0.2410 C.3 1 UNK 0.0000 35 C18 16.4823 0.1345 -0.9732 C.3 1 UNK 0.0000 36 C19 -1.8996 3.7183 -1.2967 C.3 1 UNK 0.0000 37 H 5.2969 3.4577 -0.0046 H 1 UNK 0.0000 38 H1 8.7575 1.3198 0.6572 H 1 UNK 0.0000 39 H2 4.3118 4.5118 0.4963 H 1 UNK 0.0000 40 H3 12.2005 2.2569 -0.9912 H 1 UNK 0.0000 41 H4 1.6682 5.3322 1.5452 H 1 UNK 0.0000 42 H5 6.0354 1.2911 -1.0334 H 1 UNK 0.0000 43 H6 6.6772 0.9616 0.5539 H 1 UNK 0.0000 44 H7 6.6714 2.7608 2.0501 H 1 UNK 0.0000 45 H8 5.1327 2.0227 2.4693 H 1 UNK 0.0000 46 H9 7.5729 2.9331 -1.4609 H 1 UNK 0.0000 47 H10 7.5688 3.4991 0.1955 H 1 UNK 0.0000 48 H11 4.1455 4.0164 2.8669 H 1 UNK 0.0000 49 H12 5.7912 4.6181 2.9914 H 1 UNK 0.0000 50 H13 3.8360 1.2529 1.1279 H 1 UNK 0.0000 51 H14 4.0261 1.3282 -0.6062 H 1 UNK 0.0000 52 H15 9.5779 3.6793 0.6289 H 1 UNK 0.0000 53 H16 10.2550 3.2421 -0.9259 H 1 UNK 0.0000 54 H17 4.7105 7.0687 1.6618 H 1 UNK 0.0000 55 H18 3.6020 6.0535 2.5367 H 1 UNK 0.0000 56 H19 9.6174 1.5954 -2.0921 H 1 UNK 0.0000 57 H20 8.2257 0.6077 -1.6861 H 1 UNK 0.0000 58 H21 6.8535 4.6885 0.7451 H 1 UNK 0.0000 59 H22 6.4494 6.3634 1.0164 H 1 UNK 0.0000 60 H23 13.0230 0.4190 1.0200 H 1 UNK 0.0000 61 H24 13.7688 1.9732 1.2895 H 1 UNK 0.0000 62 H25 1.2225 6.1593 -1.2222 H 1 UNK 0.0000 63 H26 0.2033 6.9123 -0.0266 H 1 UNK 0.0000 64 H27 13.9383 0.3525 -1.2601 H 1 UNK 0.0000 65 H28 14.6497 1.9317 -1.0335 H 1 UNK 0.0000 66 H29 0.4846 3.9184 -0.3632 H 1 UNK 0.0000 67 H30 -0.6400 4.7411 0.6914 H 1 UNK 0.0000 68 H31 17.3456 -0.3180 -0.5318 H 1 UNK 0.0000 69 H32 16.7659 1.0444 -1.4596 H 1 UNK 0.0000 70 H33 16.0557 -0.5354 -1.6903 H 1 UNK 0.0000 71 H34 -2.6064 3.7793 -2.0977 H 1 UNK 0.0000 72 H35 -2.4213 3.6673 -0.3639 H 1 UNK 0.0000 73 H36 -1.2984 2.8415 -1.4175 H 1 UNK 0.0000 @BOND 1 26 2 ar 2 26 3 ar 3 27 4 2 4 28 5 2 5 29 6 ar 6 30 7 ar 7 29 8 ar 8 30 9 ar 9 33 10 1 10 10 35 1 11 34 11 1 12 11 36 1 13 12 17 1 14 18 12 1 15 12 21 1 16 19 13 1 17 13 22 1 18 13 24 1 19 14 20 1 20 23 14 1 21 14 25 1 22 27 15 am 23 15 31 1 24 16 28 am 25 32 16 1 26 17 19 1 27 20 18 1 28 21 26 1 29 22 27 1 30 28 23 1 31 24 29 1 32 25 30 1 33 31 33 1 34 32 34 1 35 12 37 1 36 13 38 1 37 14 39 1 38 15 40 1 39 16 41 1 40 17 42 1 41 17 43 1 42 18 44 1 43 18 45 1 44 19 46 1 45 19 47 1 46 20 48 1 47 20 49 1 48 21 50 1 49 21 51 1 50 22 52 1 51 22 53 1 52 23 54 1 53 23 55 1 54 24 56 1 55 24 57 1 56 25 58 1 57 25 59 1 58 31 60 1 59 31 61 1 60 32 62 1 61 32 63 1 62 33 64 1 63 33 65 1 64 34 66 1 65 34 67 1 66 35 68 1 67 35 69 1 68 35 70 1 69 36 71 1 70 36 72 1 71 36 73 1