| 1 | @<TRIPOS>MOLECULE
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| 2 | grade-MNU.pdb
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| 3 | 104 103 1 0 0
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| 4 | SMALL
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| 5 | NO_CHARGES
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| 6 |
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| 7 |
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| 8 | @<TRIPOS>ATOM
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| 9 | 1 C4 -4.9633 -14.9568 -1.6038 C.3 1 MNU 0.0000
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| 10 | 2 C5 -4.9116 -15.3914 -3.0693 C.3 1 MNU 0.0000
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| 11 | 3 C6 -4.3046 -16.7783 -3.2553 C.3 1 MNU 0.0000
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| 12 | 4 C7 -2.9450 -16.9318 -2.6125 C.2 1 MNU 0.0000
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| 13 | 5 C9 -1.8211 -16.4952 -3.2079 C.2 1 MNU 0.0000
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| 14 | 6 C10 -0.5371 -16.6321 -2.5893 C.2 1 MNU 0.0000
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| 15 | 7 C11 0.2671 -15.5846 -2.3474 C.2 1 MNU 0.0000
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| 16 | 8 C12 1.5818 -15.5917 -1.7186 C.2 1 MNU 0.0000
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| 17 | 9 C14 2.2677 -14.4229 -1.6264 C.2 1 MNU 0.0000
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| 18 | 10 C15 3.5804 -14.2083 -1.0894 C.2 1 MNU 0.0000
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| 19 | 11 C16 3.8955 -13.1337 -0.3454 C.2 1 MNU 0.0000
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| 20 | 12 C17 5.1852 -12.7926 0.2458 C.2 1 MNU 0.0000
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| 21 | 13 C19 5.2598 -11.6920 1.0415 C.2 1 MNU 0.0000
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| 22 | 14 C20 6.3663 -11.2370 1.8463 C.2 1 MNU 0.0000
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| 23 | 15 C21 6.3277 -10.1021 2.5822 C.2 1 MNU 0.0000
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| 24 | 16 C22 7.4354 -9.6561 3.3885 C.2 1 MNU 0.0000
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| 25 | 17 C23 7.5297 -8.5354 4.1515 C.2 1 MNU 0.0000
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| 26 | 18 C25 8.6525 -8.4263 5.0790 C.2 1 MNU 0.0000
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| 27 | 19 C26 8.8667 -7.5022 6.0327 C.2 1 MNU 0.0000
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| 28 | 20 C27 10.0276 -7.5194 6.8757 C.2 1 MNU 0.0000
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| 29 | 21 C28 10.2504 -6.6618 7.8907 C.2 1 MNU 0.0000
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| 30 | 22 C30 11.5029 -6.7735 8.7247 C.3 1 MNU 0.0000
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| 31 | 23 C31 11.2614 -7.4149 10.1041 C.3 1 MNU 0.0000
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| 32 | 24 C32 10.9641 -8.8850 10.0072 C.2 1 MNU 0.0000
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| 33 | 25 C33 11.1904 -9.8278 10.9149 C.2 1 MNU 0.0000
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| 34 | 26 C35 10.8214 -11.2666 10.6446 C.3 1 MNU 0.0000
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| 35 | 27 C36 11.4944 -11.8373 9.3848 C.3 1 MNU 0.0000
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| 36 | 28 C1 -5.9702 -13.8675 -1.2324 C.3 1 MNU 0.0000
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| 37 | 29 C2 -5.6150 -13.2194 0.0922 C.3 1 MNU 0.0000
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| 38 | 30 C3 -7.3898 -14.4053 -1.2096 C.3 1 MNU 0.0000
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| 39 | 31 C8 -2.9368 -17.6091 -1.2693 C.3 1 MNU 0.0000
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| 40 | 32 C13 2.1266 -16.9058 -1.2270 C.3 1 MNU 0.0000
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| 41 | 33 C18 6.3506 -13.7128 -0.0156 C.3 1 MNU 0.0000
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| 42 | 34 C37 11.3101 -13.3252 9.2976 C.2 1 MNU 0.0000
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| 43 | 35 C24 6.4797 -7.4533 4.1722 C.3 1 MNU 0.0000
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| 44 | 36 C29 9.3224 -5.5440 8.2782 C.3 1 MNU 0.0000
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| 45 | 37 C34 11.8122 -9.5657 12.2602 C.3 1 MNU 0.0000
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| 46 | 38 C38 12.0600 -14.2725 9.8385 C.2 1 MNU 0.0000
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| 47 | 39 C39 11.7605 -15.7334 9.6770 C.3 1 MNU 0.0000
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| 48 | 40 C40 13.2792 -13.9724 10.6599 C.3 1 MNU 0.0000
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| 49 | 41 H41 -4.0713 -14.6388 -1.3553 H 1 MNU 0.0000
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| 50 | 42 H9 -1.8453 -16.0647 -4.0878 H 1 MNU 0.0000
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| 51 | 43 H10 -0.2763 -17.5489 -2.3683 H 1 MNU 0.0000
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| 52 | 44 H11 -0.0566 -14.7013 -2.6194 H 1 MNU 0.0000
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| 53 | 45 H14 1.8429 -13.6069 -1.9607 H 1 MNU 0.0000
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| 54 | 46 H15 4.2307 -14.9054 -1.3061 H 1 MNU 0.0000
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| 55 | 47 H16 3.1805 -12.4879 -0.1694 H 1 MNU 0.0000
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| 56 | 48 H19 4.4729 -11.1113 1.0914 H 1 MNU 0.0000
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| 57 | 49 H20 7.1725 -11.7869 1.8963 H 1 MNU 0.0000
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| 58 | 50 H21 5.4994 -9.5839 2.5957 H 1 MNU 0.0000
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| 59 | 51 H22 8.2087 -10.2552 3.3610 H 1 MNU 0.0000
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| 60 | 52 H25 9.3283 -9.1268 4.9753 H 1 MNU 0.0000
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| 61 | 53 H26 8.2075 -6.8011 6.1972 H 1 MNU 0.0000
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| 62 | 54 H27 10.6915 -8.2123 6.6805 H 1 MNU 0.0000
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| 63 | 55 H301 11.8713 -5.8755 8.8501 H 1 MNU 0.0000
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| 64 | 56 H302 12.1784 -7.2976 8.2476 H 1 MNU 0.0000
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| 65 | 57 H311 10.4993 -6.9870 10.5446 H 1 MNU 0.0000
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| 66 | 58 H312 12.0577 -7.2506 10.6486 H 1 MNU 0.0000
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| 67 | 59 H32 10.5500 -9.1371 9.1565 H 1 MNU 0.0000
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| 68 | 60 H351 11.0698 -11.8342 11.4030 H 1 MNU 0.0000
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| 69 | 61 H352 9.8487 -11.3186 10.5462 H 1 MNU 0.0000
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| 70 | 62 H361 11.0971 -11.4382 8.5854 H 1 MNU 0.0000
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| 71 | 63 H362 12.4452 -11.6058 9.3816 H 1 MNU 0.0000
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| 72 | 64 H21A -4.7410 -12.7812 0.0424 H 1 MNU 0.0000
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| 73 | 65 H22A -5.5779 -13.8983 0.7967 H 1 MNU 0.0000
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| 74 | 66 H23 -6.2791 -12.5529 0.3613 H 1 MNU 0.0000
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| 75 | 67 H31 -8.0180 -13.7657 -0.8149 H 1 MNU 0.0000
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| 76 | 68 H32A -7.7028 -14.6166 -2.1125 H 1 MNU 0.0000
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| 77 | 69 H33 -7.4267 -15.2221 -0.6704 H 1 MNU 0.0000
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| 78 | 70 H81 -2.4044 -18.4284 -1.3201 H 1 MNU 0.0000
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| 79 | 71 H82 -2.5463 -17.0116 -0.5993 H 1 MNU 0.0000
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| 80 | 72 H83 -3.8327 -17.8587 -0.9639 H 1 MNU 0.0000
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| 81 | 73 H131 1.4481 -17.3613 -0.6876 H 1 MNU 0.0000
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| 82 | 74 H132 2.3568 -17.4616 -1.9995 H 1 MNU 0.0000
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| 83 | 75 H133 2.9188 -16.8211 -0.6592 H 1 MNU 0.0000
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| 84 | 76 H181 7.2251 -13.3283 0.1877 H 1 MNU 0.0000
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| 85 | 77 H182 6.2470 -14.5292 0.5155 H 1 MNU 0.0000
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| 86 | 78 H183 6.3743 -13.9477 -0.9646 H 1 MNU 0.0000
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| 87 | 79 H37 10.5264 -13.5820 8.7711 H 1 MNU 0.0000
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| 88 | 80 H241 5.9964 -7.4236 3.3230 H 1 MNU 0.0000
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| 89 | 81 H242 5.8459 -7.6168 4.9003 H 1 MNU 0.0000
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| 90 | 82 H243 6.8575 -6.5600 4.2938 H 1 MNU 0.0000
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| 91 | 83 H291 8.4360 -5.9044 8.4865 H 1 MNU 0.0000
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| 92 | 84 H292 9.6427 -5.0629 9.0691 H 1 MNU 0.0000
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| 93 | 85 H293 9.2471 -4.9047 7.5407 H 1 MNU 0.0000
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| 94 | 86 H341 12.7824 -9.6785 12.1940 H 1 MNU 0.0000
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| 95 | 87 H342 11.4629 -10.1922 12.9255 H 1 MNU 0.0000
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| 96 | 88 H343 11.6209 -8.6624 12.5854 H 1 MNU 0.0000
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| 97 | 89 H391 10.8919 -15.8851 9.2509 H 1 MNU 0.0000
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| 98 | 90 H392 12.4528 -16.1502 9.1235 H 1 MNU 0.0000
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| 99 | 91 H393 11.7541 -16.1619 10.5571 H 1 MNU 0.0000
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| 100 | 92 H401 13.5818 -14.7767 11.1285 H 1 MNU 0.0000
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| 101 | 93 H402 13.1133 -13.2788 11.3313 H 1 MNU 0.0000
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| 102 | 94 H403 13.9924 -13.6665 10.0637 H 1 MNU 0.0000
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| 103 | 95 H42 -5.1550 -15.7462 -1.0572 H 1 MNU 0.0000
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| 104 | 96 O1 -5.7854 -12.9263 -2.2870 O.3 1 MNU 0.0000
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| 105 | 97 CM1 -6.7758 -11.9205 -2.5157 C.3 1 MNU 0.0000
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| 106 | 98 HM11 -6.2549 -11.2230 -2.9635 H 1 MNU 0.0000
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| 107 | 99 HM12 -7.4853 -12.2390 -3.1104 H 1 MNU 0.0000
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| 108 | 100 HM13 -7.1586 -11.5681 -1.6866 H 1 MNU 0.0000
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| 109 | 101 H61 -4.9071 -17.4567 -2.8878 H 1 MNU 0.0000
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| 110 | 102 H62 -4.2245 -16.9543 -4.2150 H 1 MNU 0.0000
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| 111 | 103 H51 -5.8177 -15.3803 -3.4404 H 1 MNU 0.0000
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| 112 | 104 H52 -4.3769 -14.7535 -3.5836 H 1 MNU 0.0000
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| 113 | @<TRIPOS>BOND
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| 114 | 1 1 2 1
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| 115 | 2 1 28 1
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| 116 | 3 1 41 1
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| 117 | 4 1 95 1
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| 118 | 5 2 3 1
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| 119 | 6 2 103 1
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| 120 | 7 2 104 1
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| 121 | 8 3 4 1
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| 122 | 9 3 101 1
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| 123 | 10 3 102 1
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| 124 | 11 4 5 2
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| 125 | 12 4 31 1
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| 126 | 13 5 6 2
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| 127 | 14 5 42 1
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| 128 | 15 6 7 2
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| 129 | 16 6 43 1
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| 130 | 17 7 8 2
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| 131 | 18 7 44 1
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| 132 | 19 8 9 2
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| 133 | 20 8 32 1
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| 134 | 21 9 10 2
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| 135 | 22 9 45 1
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| 136 | 23 10 11 2
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| 137 | 24 10 46 1
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| 138 | 25 11 12 2
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| 139 | 26 11 47 1
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| 140 | 27 12 13 2
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| 141 | 28 12 33 1
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| 142 | 29 13 14 2
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| 143 | 30 13 48 1
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| 144 | 31 14 15 2
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| 145 | 32 14 49 1
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| 146 | 33 15 16 2
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| 147 | 34 15 50 1
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| 148 | 35 16 17 2
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| 149 | 36 16 51 1
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| 150 | 37 17 18 2
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| 151 | 38 17 35 1
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| 152 | 39 18 19 2
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| 153 | 40 18 52 1
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| 154 | 41 19 20 2
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| 155 | 42 19 53 1
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| 156 | 43 20 21 2
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| 157 | 44 20 54 1
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| 158 | 45 21 22 1
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| 159 | 46 21 36 1
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| 160 | 47 22 23 1
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| 161 | 48 22 55 1
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| 162 | 49 22 56 1
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| 163 | 50 23 24 1
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| 164 | 51 23 57 1
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| 165 | 52 23 58 1
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| 166 | 53 24 25 2
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| 167 | 54 24 59 1
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| 168 | 55 25 26 1
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| 169 | 56 25 37 1
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| 170 | 57 26 27 1
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| 171 | 58 26 60 1
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| 172 | 59 26 61 1
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| 173 | 60 27 34 1
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| 174 | 61 27 62 1
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| 175 | 62 27 63 1
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| 176 | 63 28 29 1
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| 177 | 64 28 30 1
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| 178 | 65 28 96 1
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| 179 | 66 29 64 1
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| 180 | 67 29 65 1
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| 181 | 68 29 66 1
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| 182 | 69 30 67 1
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| 183 | 70 30 68 1
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| 184 | 71 30 69 1
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| 185 | 72 31 70 1
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| 186 | 73 31 71 1
|
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| 187 | 74 31 72 1
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| 188 | 75 32 73 1
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| 189 | 76 32 74 1
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| 190 | 77 32 75 1
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| 191 | 78 33 76 1
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| 192 | 79 33 77 1
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| 193 | 80 33 78 1
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| 194 | 81 34 38 2
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| 195 | 82 34 79 1
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| 196 | 83 35 80 1
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| 197 | 84 35 81 1
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| 198 | 85 35 82 1
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| 199 | 86 36 83 1
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| 200 | 87 36 84 1
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| 201 | 88 36 85 1
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| 202 | 89 37 86 1
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| 203 | 90 37 87 1
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| 204 | 91 37 88 1
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| 205 | 92 38 39 1
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| 206 | 93 38 40 1
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| 207 | 94 39 89 1
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| 208 | 95 39 90 1
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| 209 | 96 39 91 1
|
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| 210 | 97 40 92 1
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| 211 | 98 40 93 1
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| 212 | 99 40 94 1
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| 213 | 100 96 97 1
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| 214 | 101 97 99 1
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| 215 | 102 97 100 1
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| 216 | 103 97 98 1
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| 217 | @<TRIPOS>SUBSTRUCTURE
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| 218 | 1 MNU 1 RESIDUE 4 A MNU 0 ROOT
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