@MOLECULE FDBD01555 71 68 0 0 0 SMALL USER_CHARGES @ATOM 1 Na 13.5368 -7.6994 1.4829 Na 1 UNK 0.0000 2 Gd 6.2832 -4.4294 2.2530 Gd 1 UNK 0.0000 3 C 5.4455 -4.3040 -1.8929 C.2 1 UNK 0.0000 4 O 4.9475 -5.4146 -2.2161 O.co2 1 UNK -0.5000 5 O1 4.7929 -3.3730 -1.3483 O.co2 1 UNK -0.5000 6 C1 6.9013 -4.0816 -2.1829 C.3 1 UNK 0.0000 7 O2 1.6742 -5.4142 1.4746 O.co2 1 UNK -0.5000 8 C2 2.6216 -5.0950 0.7071 C.2 1 UNK 0.0000 9 C3 4.0190 -5.1313 1.2611 C.3 1 UNK 0.0000 10 C4 4.4048 -7.4712 0.8061 C.3 1 UNK 0.0000 11 N 4.8380 -6.0966 0.5125 N.4 1 UNK 1.0000 12 O3 4.0669 -8.2394 -1.4114 O.co2 1 UNK -0.5000 13 C5 3.5246 -7.9529 -0.3114 C.2 1 UNK 0.0000 14 C6 6.2619 -5.9220 0.8362 C.3 1 UNK 0.0000 15 C7 7.1098 -6.6881 -0.1962 C.3 1 UNK 0.0000 16 N1 8.5353 -6.4051 0.0175 N.4 1 UNK 1.0000 17 C8 9.0871 -5.7600 -1.1837 C.3 1 UNK 0.0000 18 C9 9.0270 -4.2257 -1.0361 C.3 1 UNK 0.0000 19 N2 7.6234 -3.7895 -0.9358 N.4 1 UNK 1.0000 20 C10 7.5179 -2.3541 -0.6272 C.3 1 UNK 0.0000 21 C11 6.9273 -2.1949 0.7455 C.2 1 UNK 0.0000 22 O4 5.9765 -1.3817 0.8914 O.co2 1 UNK -0.5000 23 O5 2.4672 -4.7543 -0.4953 O.co2 1 UNK -0.5000 24 O6 2.2870 -8.0463 -0.0933 O.co2 1 UNK -0.5000 25 C12 9.2376 -7.6684 0.2902 C.3 1 UNK 0.0000 26 C13 10.6460 -7.4000 0.7354 C.2 1 UNK 0.0000 27 O7 11.5397 -7.3518 -0.1501 O.co2 1 UNK -0.5000 28 O8 10.8623 -7.2413 1.9652 O.co2 1 UNK -0.5000 29 O9 7.4072 -2.8850 1.6829 O.co2 1 UNK -0.5000 30 C14 9.8357 -3.7732 0.2017 C.3 1 UNK 0.0000 31 C15 11.2846 -4.2513 0.1561 C.ar 1 UNK 0.0000 32 C16 11.9471 -4.4325 -1.0608 C.ar 1 UNK 0.0000 33 C17 13.2587 -4.9132 -1.0773 C.ar 1 UNK 0.0000 34 C18 13.9303 -5.1856 0.1202 C.ar 1 UNK 0.0000 35 C19 13.2770 -4.9727 1.3360 C.ar 1 UNK 0.0000 36 C20 11.9591 -4.5137 1.3536 C.ar 1 UNK 0.0000 37 O10 15.2412 -5.6668 0.1194 O.3 1 UNK 0.0000 38 C21 15.8440 -5.7894 -1.1743 C.3 1 UNK 0.0000 39 C22 17.2550 -6.3873 -1.0265 C.3 1 UNK 0.0000 40 Na1 13.9639 -7.8446 -0.8252 Na 1 UNK 0.0000 41 H 7.0066 -3.2558 -2.8551 H 1 UNK 0.0000 42 H1 7.3101 -4.9652 -2.6268 H 1 UNK 0.0000 43 H2 3.9836 -5.4213 2.2904 H 1 UNK 0.0000 44 H3 4.4557 -4.1587 1.1701 H 1 UNK 0.0000 45 H4 3.8584 -7.4869 1.7260 H 1 UNK 0.0000 46 H5 5.2591 -8.1093 0.8956 H 1 UNK 0.0000 47 H6 4.7125 -5.9253 -0.4851 H 1 UNK 0.0000 48 H7 6.4566 -6.3060 1.8158 H 1 UNK 0.0000 49 H8 6.5133 -4.8823 0.8095 H 1 UNK 0.0000 50 H9 6.8311 -6.3804 -1.1824 H 1 UNK 0.0000 51 H10 6.9386 -7.7382 -0.0825 H 1 UNK 0.0000 52 H11 8.6559 -5.7777 0.8126 H 1 UNK 0.0000 53 H12 8.5157 -6.0560 -2.0386 H 1 UNK 0.0000 54 H13 10.1068 -6.0605 -1.3057 H 1 UNK 0.0000 55 H14 9.4641 -3.7716 -1.9007 H 1 UNK 0.0000 56 H15 7.1999 -4.3112 -0.1684 H 1 UNK 0.0000 57 H16 6.8867 -1.8770 -1.3476 H 1 UNK 0.0000 58 H17 8.4878 -1.9035 -0.6597 H 1 UNK 0.0000 59 H18 9.2565 -8.2605 -0.6009 H 1 UNK 0.0000 60 H19 8.7217 -8.1908 1.0685 H 1 UNK 0.0000 61 H20 9.3704 -4.1696 1.0799 H 1 UNK 0.0000 62 H21 9.8451 -2.7033 0.2122 H 1 UNK 0.0000 63 H22 11.4675 -4.2112 -1.9474 H 1 UNK 0.0000 64 H23 13.7360 -5.0686 -1.9790 H 1 UNK 0.0000 65 H24 13.7701 -5.1553 2.2240 H 1 UNK 0.0000 66 H25 11.4791 -4.3669 2.2553 H 1 UNK 0.0000 67 H26 15.9115 -4.8235 -1.6297 H 1 UNK 0.0000 68 H27 15.2464 -6.4310 -1.7876 H 1 UNK 0.0000 69 H28 17.8520 -5.7452 -0.4131 H 1 UNK 0.0000 70 H29 17.7065 -6.4789 -1.9922 H 1 UNK 0.0000 71 H30 17.1871 -7.3533 -0.5715 H 1 UNK 0.0000 @BOND 1 3 4 ar 2 3 5 ar 3 6 3 1 4 19 6 1 5 8 7 ar 6 9 8 1 7 8 23 ar 8 11 9 1 9 11 10 1 10 10 13 1 11 14 11 1 12 13 12 ar 13 13 24 ar 14 15 14 1 15 16 15 1 16 17 16 1 17 16 25 1 18 18 17 1 19 18 19 1 20 18 30 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 21 29 ar 25 25 26 1 26 26 27 ar 27 26 28 ar 28 30 31 1 29 31 32 ar 30 31 36 ar 31 32 33 ar 32 33 34 ar 33 34 35 ar 34 34 37 1 35 35 36 ar 36 37 38 1 37 38 39 1 38 6 41 1 39 6 42 1 40 9 43 1 41 9 44 1 42 10 45 1 43 10 46 1 44 11 47 1 45 14 48 1 46 14 49 1 47 15 50 1 48 15 51 1 49 16 52 1 50 17 53 1 51 17 54 1 52 18 55 1 53 19 56 1 54 20 57 1 55 20 58 1 56 25 59 1 57 25 60 1 58 30 61 1 59 30 62 1 60 32 63 1 61 33 64 1 62 35 65 1 63 36 66 1 64 38 67 1 65 38 68 1 66 39 69 1 67 39 70 1 68 39 71 1