@MOLECULE FDBD01445 99 96 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.3214 -1.3955 1.4933 C.3 1 UNK 0.0000 2 C1 -6.7066 -1.9970 1.1822 C.3 1 UNK 0.0000 3 C2 -7.3631 -1.2757 -0.0185 C.3 1 UNK 0.0000 4 C3 -6.4261 -1.3736 -1.2441 C.3 1 UNK 0.0000 5 C4 -5.0379 -0.7847 -0.9261 C.3 1 UNK 0.0000 6 C5 -4.4148 -1.5501 0.2577 C.3 1 UNK 0.0000 7 O -3.1037 -1.0567 0.5495 O.3 1 UNK 0.0000 8 P -1.9272 -1.1751 -0.5294 P.3 1 UNK 0.0000 9 O1 -2.2444 -0.3243 -1.7100 O.2 1 UNK -0.5000 10 O2 -1.7777 -2.6985 -0.9949 O.co2 1 UNK -0.5000 11 O3 -0.5536 -0.6822 0.1232 O.3 1 UNK 0.0000 12 C6 0.6194 -0.6511 -0.6921 C.3 1 UNK 0.0000 13 C7 1.7866 -0.0207 0.0911 C.3 1 UNK 0.0000 14 C8 3.1047 -0.3028 -0.6541 C.3 1 UNK 0.0000 15 N 4.2202 0.3251 0.0652 N.4 1 UNK 1.0000 16 C9 5.3899 -0.5644 0.0208 C.3 1 UNK 0.0000 17 C10 6.4444 -0.0905 1.0386 C.3 1 UNK 0.0000 18 N1 7.7836 -0.2956 0.4721 N.4 1 UNK 1.0000 19 C11 8.6974 0.7255 1.0034 C.3 1 UNK 0.0000 20 C12 9.4590 1.3376 -0.1351 C.2 1 UNK 0.0000 21 O4 10.7169 1.2751 -0.1065 O.co2 1 UNK -0.5000 22 O5 8.8003 1.8810 -1.0625 O.co2 1 UNK -0.5000 23 C13 8.2635 -1.6431 0.8146 C.3 1 UNK 0.0000 24 C14 9.4183 -2.0479 -0.0570 C.2 1 UNK 0.0000 25 O6 9.5038 -1.5502 -1.2122 O.co2 1 UNK -0.5000 26 O7 10.2478 -2.8702 0.4155 O.co2 1 UNK -0.5000 27 C15 4.5368 1.6198 -0.5560 C.3 1 UNK 0.0000 28 C16 4.9065 2.6090 0.5104 C.2 1 UNK 0.0000 29 O8 4.0579 2.8572 1.4085 O.co2 1 UNK -0.5000 30 O9 6.0483 3.1384 0.4535 O.co2 1 UNK -0.5000 31 N2 1.5965 1.4288 0.2787 N.4 1 UNK 1.0000 32 C17 1.3601 2.1483 -0.9858 C.3 1 UNK 0.0000 33 C18 2.0501 3.4814 -0.9607 C.2 1 UNK 0.0000 34 O10 1.8667 4.2334 0.0333 O.co2 1 UNK -0.5000 35 O11 2.7836 3.7793 -1.9402 O.co2 1 UNK -0.5000 36 C19 0.6302 1.7071 1.3588 C.3 1 UNK 0.0000 37 C20 -0.5863 2.4872 0.9380 C.2 1 UNK 0.0000 38 O12 -0.6593 3.6959 1.2884 O.co2 1 UNK -0.5000 39 O13 -1.4736 1.8978 0.2641 O.co2 1 UNK -0.5000 40 C21 -8.6890 -1.9448 -0.3881 C.ar 1 UNK 0.0000 41 C22 -9.0993 -3.1256 0.2401 C.ar 1 UNK 0.0000 42 C23 -10.3089 -3.7288 -0.1104 C.ar 1 UNK 0.0000 43 C24 -11.1178 -3.1508 -1.0919 C.ar 1 UNK 0.0000 44 C25 -10.7144 -1.9697 -1.7220 C.ar 1 UNK 0.0000 45 C26 -9.5036 -1.3706 -1.3684 C.ar 1 UNK 0.0000 46 C27 -7.6557 0.1826 0.3537 C.ar 1 UNK 0.0000 47 C28 -8.2293 0.4786 1.5935 C.ar 1 UNK 0.0000 48 C29 -8.5092 1.8018 1.9459 C.ar 1 UNK 0.0000 49 C30 -8.2099 2.8367 1.0560 C.ar 1 UNK 0.0000 50 C31 -7.6344 2.5483 -0.1837 C.ar 1 UNK 0.0000 51 C32 -7.3593 1.2230 -0.5322 C.ar 1 UNK 0.0000 52 O14 17.5388 0.2032 -0.0010 O.3 1 UNK 0.0000 53 Na 20.8655 0.2034 -0.0006 Na 1 UNK 0.0000 54 Na1 -1.3688 -7.6241 -0.0145 Na 1 UNK 0.0000 55 Na2 1.0298 -7.7082 -0.0102 Na 1 UNK 0.0000 56 Gd 5.1481 -7.8122 0.0018 Gd 1 UNK 0.0000 57 H -4.8857 -1.9104 2.3239 H 1 UNK 0.0000 58 H1 -5.4253 -0.3586 1.7362 H 1 UNK 0.0000 59 H2 -7.3356 -1.8913 2.0413 H 1 UNK 0.0000 60 H3 -6.5833 -3.0307 0.9350 H 1 UNK 0.0000 61 H4 -6.8580 -0.8312 -2.0590 H 1 UNK 0.0000 62 H5 -6.3080 -2.4054 -1.5015 H 1 UNK 0.0000 63 H6 -5.1392 0.2490 -0.6689 H 1 UNK 0.0000 64 H7 -4.4055 -0.8781 -1.7841 H 1 UNK 0.0000 65 H8 -4.3307 -2.5843 -0.0037 H 1 UNK 0.0000 66 H9 0.4262 -0.0699 -1.5695 H 1 UNK 0.0000 67 H10 0.8813 -1.6506 -0.9703 H 1 UNK 0.0000 68 H11 1.8214 -0.4613 1.0656 H 1 UNK 0.0000 69 H12 3.0475 0.0996 -1.6439 H 1 UNK 0.0000 70 H13 3.2648 -1.3595 -0.7062 H 1 UNK 0.0000 71 H14 3.9606 0.4824 1.0390 H 1 UNK 0.0000 72 H15 5.8121 -0.5473 -0.9622 H 1 UNK 0.0000 73 H16 5.0857 -1.5607 0.2651 H 1 UNK 0.0000 74 H17 6.3478 -0.6535 1.9434 H 1 UNK 0.0000 75 H18 6.2982 0.9476 1.2529 H 1 UNK 0.0000 76 H19 7.7462 -0.2109 -0.5437 H 1 UNK 0.0000 77 H20 9.3813 0.2726 1.6904 H 1 UNK 0.0000 78 H21 8.1380 1.4820 1.5130 H 1 UNK 0.0000 79 H22 7.4644 -2.3422 0.6817 H 1 UNK 0.0000 80 H23 8.5941 -1.6359 1.8322 H 1 UNK 0.0000 81 H24 3.6825 1.9764 -1.0926 H 1 UNK 0.0000 82 H25 5.3578 1.5001 -1.2316 H 1 UNK 0.0000 83 H26 2.4790 1.8232 0.6044 H 1 UNK 0.0000 84 H27 0.3086 2.2970 -1.1166 H 1 UNK 0.0000 85 H28 1.7506 1.5683 -1.7957 H 1 UNK 0.0000 86 H29 1.1348 2.2642 2.1203 H 1 UNK 0.0000 87 H30 0.2741 0.7555 1.6943 H 1 UNK 0.0000 88 H31 -8.5044 -3.5534 0.9669 H 1 UNK 0.0000 89 H32 -10.6051 -4.6009 0.3552 H 1 UNK 0.0000 90 H33 -12.0123 -3.5952 -1.3516 H 1 UNK 0.0000 91 H34 -11.3106 -1.5413 -2.4473 H 1 UNK 0.0000 92 H35 -9.2082 -0.4982 -1.8338 H 1 UNK 0.0000 93 H36 -8.4475 -0.2847 2.2528 H 1 UNK 0.0000 94 H37 -8.9359 2.0140 2.8613 H 1 UNK 0.0000 95 H38 -8.4141 3.8146 1.3148 H 1 UNK 0.0000 96 H39 -7.4128 3.3124 -0.8411 H 1 UNK 0.0000 97 H40 -6.9349 1.0111 -1.4487 H 1 UNK 0.0000 98 H41 18.5088 0.2032 -0.0010 H 1 UNK 0.0000 99 H42 17.2155 -0.3406 -0.7363 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 40 1 6 3 46 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 2 12 8 10 1 13 8 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 13 31 1 18 14 15 1 19 15 16 1 20 15 27 1 21 16 17 1 22 17 18 1 23 18 19 1 24 18 23 1 25 19 20 1 26 20 21 ar 27 20 22 ar 28 23 24 1 29 24 25 ar 30 24 26 ar 31 27 28 1 32 28 29 ar 33 28 30 ar 34 31 32 1 35 31 36 1 36 32 33 1 37 33 34 ar 38 33 35 ar 39 36 37 1 40 37 38 ar 41 37 39 ar 42 40 41 ar 43 40 45 ar 44 41 42 ar 45 42 43 ar 46 43 44 ar 47 44 45 ar 48 46 47 ar 49 46 51 ar 50 47 48 ar 51 48 49 ar 52 49 50 ar 53 50 51 ar 54 1 57 1 55 1 58 1 56 2 59 1 57 2 60 1 58 4 61 1 59 4 62 1 60 5 63 1 61 5 64 1 62 6 65 1 63 12 66 1 64 12 67 1 65 13 68 1 66 14 69 1 67 14 70 1 68 15 71 1 69 16 72 1 70 16 73 1 71 17 74 1 72 17 75 1 73 18 76 1 74 19 77 1 75 19 78 1 76 23 79 1 77 23 80 1 78 27 81 1 79 27 82 1 80 31 83 1 81 32 84 1 82 32 85 1 83 36 86 1 84 36 87 1 85 41 88 1 86 42 89 1 87 43 90 1 88 44 91 1 89 45 92 1 90 47 93 1 91 48 94 1 92 49 95 1 93 50 96 1 94 51 97 1 95 52 98 1 96 52 99 1