@MOLECULE FDBD00113 62 59 0 0 0 SMALL USER_CHARGES @ATOM 1 Gd -2.3821 1.9123 -0.0967 Gd 1 UNK 0.0000 2 O 0.7742 3.0257 1.1171 O.co2 1 UNK -0.5000 3 O1 1.2204 1.9288 -0.7676 O.co2 1 UNK -0.5000 4 O2 10.2806 1.9499 0.8416 O.2 1 UNK 0.0000 5 O3 -0.3018 5.6637 0.4347 O.2 1 UNK 0.0000 6 O4 5.3504 -1.3086 -0.1531 O.co2 1 UNK -0.5000 7 O5 2.5403 8.8448 0.5456 O.co2 1 UNK -0.5000 8 O6 7.1668 -1.4922 1.1200 O.co2 1 UNK -0.5000 9 O7 3.6186 7.6465 2.0817 O.co2 1 UNK -0.5000 10 O8 5.4213 9.9999 0.4966 O.3 1 UNK 0.0000 11 N 3.9381 2.4049 0.0829 N.4 1 UNK 1.0000 12 N1 7.4481 1.1650 -0.3002 N.4 1 UNK 1.0000 13 N2 2.6195 5.7830 -0.2049 N.4 1 UNK 1.0000 14 N3 -0.1478 4.4832 -1.4948 N.am 1 UNK 0.0000 15 N4 10.4141 0.2006 -0.5984 N.am 1 UNK 0.0000 16 C 5.1885 1.7337 0.4644 C.3 1 UNK 0.0000 17 C1 4.0891 3.8598 0.2393 C.3 1 UNK 0.0000 18 C2 6.2536 1.9569 -0.6253 C.3 1 UNK 0.0000 19 C3 3.2118 4.5778 -0.8030 C.3 1 UNK 0.0000 20 C4 2.8560 1.9122 0.9482 C.3 1 UNK 0.0000 21 C5 8.6403 1.8287 -0.8456 C.3 1 UNK 0.0000 22 C6 1.4707 6.2194 -1.0115 C.3 1 UNK 0.0000 23 C7 7.3219 -0.1925 -0.8541 C.3 1 UNK 0.0000 24 C8 3.6219 6.8581 -0.1549 C.3 1 UNK 0.0000 25 C9 1.5217 2.3166 0.3927 C.2 1 UNK 0.0000 26 C10 0.2561 5.4278 -0.6241 C.2 1 UNK 0.0000 27 C11 9.8570 1.3309 -0.1216 C.2 1 UNK 0.0000 28 C12 6.5585 -1.0593 0.1052 C.2 1 UNK 0.0000 29 C13 3.2324 7.8532 0.8995 C.2 1 UNK 0.0000 30 C14 -1.3165 3.6841 -1.1724 C.3 1 UNK 0.0000 31 C15 11.5902 -0.3373 0.0612 C.3 1 UNK 0.0000 32 H 6.3913 9.9999 0.4966 H 1 UNK 0.0000 33 H1 5.0980 10.9123 0.5587 H 1 UNK 0.0000 34 H2 3.7158 2.2034 -0.8920 H 1 UNK 0.0000 35 H3 7.5394 1.0938 0.7132 H 1 UNK 0.0000 36 H4 2.3081 5.5691 0.7426 H 1 UNK 0.0000 37 H5 0.3415 4.3368 -2.3365 H 1 UNK 0.0000 38 H6 10.0293 -0.2538 -1.3824 H 1 UNK 0.0000 39 H7 5.0089 0.6848 0.5761 H 1 UNK 0.0000 40 H8 5.5394 2.1399 1.3900 H 1 UNK 0.0000 41 H9 5.1136 4.1307 0.0916 H 1 UNK 0.0000 42 H10 3.7843 4.1479 1.2237 H 1 UNK 0.0000 43 H11 5.8661 1.6479 -1.5736 H 1 UNK 0.0000 44 H12 6.5106 2.9946 -0.6707 H 1 UNK 0.0000 45 H13 3.8131 4.8562 -1.6431 H 1 UNK 0.0000 46 H14 2.4308 3.9200 -1.1229 H 1 UNK 0.0000 47 H15 2.9709 2.3264 1.9281 H 1 UNK 0.0000 48 H16 2.9053 0.8443 0.9943 H 1 UNK 0.0000 49 H17 8.5529 2.8869 -0.7130 H 1 UNK 0.0000 50 H18 8.7281 1.6092 -1.8892 H 1 UNK 0.0000 51 H19 1.6829 6.0620 -2.0484 H 1 UNK 0.0000 52 H20 1.2882 7.2593 -0.8379 H 1 UNK 0.0000 53 H21 8.2966 -0.6058 -1.0092 H 1 UNK 0.0000 54 H22 6.7989 -0.1485 -1.7865 H 1 UNK 0.0000 55 H23 3.6701 7.3460 -1.1060 H 1 UNK 0.0000 56 H24 4.5797 6.4435 0.0808 H 1 UNK 0.0000 57 H25 -1.7068 3.9894 -0.2241 H 1 UNK 0.0000 58 H26 -1.0413 2.6510 -1.1290 H 1 UNK 0.0000 59 H27 -2.0627 3.8230 -1.9266 H 1 UNK 0.0000 60 H28 11.8554 0.2910 0.8857 H 1 UNK 0.0000 61 H29 12.4028 -0.3756 -0.6339 H 1 UNK 0.0000 62 H30 11.3792 -1.3238 0.4179 H 1 UNK 0.0000 @BOND 1 25 2 ar 2 25 3 ar 3 27 4 2 4 26 5 2 5 28 6 ar 6 29 7 ar 7 28 8 ar 8 29 9 ar 9 11 16 1 10 17 11 1 11 11 20 1 12 18 12 1 13 12 21 1 14 12 23 1 15 13 19 1 16 13 22 1 17 24 13 1 18 26 14 am 19 14 30 1 20 27 15 am 21 15 31 1 22 16 18 1 23 19 17 1 24 20 25 1 25 21 27 1 26 22 26 1 27 23 28 1 28 24 29 1 29 10 32 1 30 10 33 1 31 11 34 1 32 12 35 1 33 13 36 1 34 14 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 17 41 1 39 17 42 1 40 18 43 1 41 18 44 1 42 19 45 1 43 19 46 1 44 20 47 1 45 20 48 1 46 21 49 1 47 21 50 1 48 22 51 1 49 22 52 1 50 23 53 1 51 23 54 1 52 24 55 1 53 24 56 1 54 30 57 1 55 30 58 1 56 30 59 1 57 31 60 1 58 31 61 1 59 31 62 1