@MOLECULE FDBD00923 103 105 0 0 0 SMALL USER_CHARGES @ATOM 1 O 6.2200 -2.0099 -2.1621 O.3 1 UNK -0.3886 2 O1 2.3080 -2.9324 -0.4150 O.2 1 UNK -0.2737 3 O2 9.9151 -2.1146 1.0588 O.2 1 UNK -0.2724 4 O3 -0.7822 -4.2924 1.6529 O.3 1 UNK -0.4537 5 O4 6.8908 -6.1629 -0.3437 O.3 1 UNK -0.4537 6 O5 -0.4688 -2.7549 0.0302 O.2 1 UNK -0.2265 7 O6 7.6717 -4.6847 -1.8650 O.2 1 UNK -0.2265 8 N 3.3643 -0.9627 -0.0635 N.am 1 UNK -0.3081 9 N1 7.6922 -0.9298 -0.1495 N.3 1 UNK -0.2202 10 N2 0.8548 -2.8253 1.8908 N.am 1 UNK -0.2693 11 N3 8.2902 -2.2733 -0.4919 N.am 1 UNK -0.2463 12 N4 8.7723 -5.0796 0.0882 N.am 1 UNK -0.2693 13 N5 8.6436 6.0541 1.2597 N.ar 1 UNK -0.2550 14 C 0.9286 -0.3272 1.5098 C.3 1 UNK -0.0107 15 C1 4.1514 -1.1024 -1.2742 C.3 1 UNK 0.0543 16 C2 1.6719 -1.6847 1.5014 C.3 1 UNK 0.1073 17 C3 5.4696 -1.8355 -0.9561 C.3 1 UNK 0.0880 18 C4 11.1391 -4.5755 0.4405 C.3 1 UNK -0.0107 19 C5 6.2539 -1.0697 0.1360 C.3 1 UNK 0.0448 20 C6 9.8193 -4.1224 -0.2221 C.3 1 UNK 0.1085 21 C7 4.4449 0.2815 -1.8886 C.3 1 UNK -0.0067 22 C8 2.4758 -1.9235 0.2516 C.2 1 UNK 0.2343 23 C9 1.9456 0.8055 1.7448 C.3 1 UNK -0.0579 24 C10 -0.1045 -0.2998 2.6523 C.3 1 UNK -0.0579 25 C11 0.2107 -0.0699 0.1712 C.3 1 UNK -0.0579 26 C12 9.3555 -2.7468 0.1779 C.2 1 UNK 0.2476 27 C13 10.9786 -4.6441 1.9721 C.3 1 UNK -0.0579 28 C14 11.5020 -5.9764 -0.0880 C.3 1 UNK -0.0579 29 C15 12.2762 -3.6006 0.0795 C.3 1 UNK -0.0579 30 C16 7.9326 0.0274 -1.2394 C.3 1 UNK 0.0418 31 C17 3.2488 1.2143 -1.7222 C.ar 1 UNK -0.0455 32 C18 7.8147 1.4465 -0.6973 C.ar 1 UNK -0.0317 33 C19 -0.1554 -3.2468 1.1039 C.2 1 UNK 0.4006 34 C20 2.0817 1.0047 -2.4612 C.ar 1 UNK -0.0585 35 C21 3.3255 2.2830 -0.8248 C.ar 1 UNK -0.0585 36 C22 7.7708 -5.2624 -0.7926 C.2 1 UNK 0.4006 37 C23 6.6027 2.1360 -0.7865 C.ar 1 UNK -0.0567 38 C24 8.9243 2.0582 -0.1102 C.ar 1 UNK -0.0567 39 C25 0.9902 1.8620 -2.2996 C.ar 1 UNK -0.0615 40 C26 2.2361 3.1433 -0.6669 C.ar 1 UNK -0.0615 41 C27 1.0655 2.9270 -1.3986 C.ar 1 UNK -0.0617 42 C28 6.5093 3.4502 -0.3229 C.ar 1 UNK -0.0523 43 C29 8.8284 3.3710 0.3571 C.ar 1 UNK -0.0523 44 C30 7.6287 4.0770 0.2337 C.ar 1 UNK 0.0004 45 C31 -1.8594 -4.7677 0.8337 C.3 1 UNK 0.0833 46 C32 7.5596 5.4848 0.6901 C.ar 1 UNK 0.0710 47 C33 5.8049 -6.3576 -1.2588 C.3 1 UNK 0.0833 48 C34 6.3833 6.2218 0.5286 C.ar 1 UNK -0.0357 49 C35 6.3480 7.5557 0.9406 C.ar 1 UNK -0.0583 50 C36 8.6355 7.3423 1.6620 C.ar 1 UNK 0.0283 51 C37 7.4898 8.1265 1.5071 C.ar 1 UNK -0.0436 52 H 5.6836 -2.4936 -2.8096 H 1 UNK 0.2099 53 H1 3.4783 -0.1771 0.5188 H 1 UNK 0.1491 54 H2 1.0418 -3.2930 2.7367 H 1 UNK 0.1528 55 H3 7.8944 -2.8103 -1.2160 H 1 UNK 0.1693 56 H4 8.7946 -5.5878 0.9311 H 1 UNK 0.1528 57 H5 3.5946 -1.6759 -1.9855 H 1 UNK 0.0527 58 H6 2.3894 -1.5929 2.2899 H 1 UNK 0.0601 59 H7 5.2675 -2.8096 -0.5621 H 1 UNK 0.0625 60 H8 5.8322 -0.0908 0.2297 H 1 UNK 0.0469 61 H9 6.1702 -1.6410 1.0368 H 1 UNK 0.0469 62 H10 10.0211 -4.0774 -1.2719 H 1 UNK 0.0601 63 H11 4.6560 0.1646 -2.9310 H 1 UNK 0.0332 64 H12 5.2856 0.7092 -1.3834 H 1 UNK 0.0332 65 H13 1.4362 1.7465 1.7514 H 1 UNK 0.0236 66 H14 2.6736 0.7995 0.9607 H 1 UNK 0.0236 67 H15 2.4334 0.6573 2.6855 H 1 UNK 0.0236 68 H16 -0.6132 0.6415 2.6506 H 1 UNK 0.0236 69 H17 0.3957 -0.4332 3.5887 H 1 UNK 0.0236 70 H18 -0.8135 -1.0887 2.5111 H 1 UNK 0.0236 71 H19 -0.2914 0.8741 0.2114 H 1 UNK 0.0236 72 H20 -0.5037 -0.8466 -0.0054 H 1 UNK 0.0236 73 H21 0.9286 -0.0585 -0.6221 H 1 UNK 0.0236 74 H22 11.9010 -4.9591 2.4136 H 1 UNK 0.0236 75 H23 10.2077 -5.3439 2.2189 H 1 UNK 0.0236 76 H24 10.7157 -3.6770 2.3469 H 1 UNK 0.0236 77 H25 12.4155 -6.3024 0.3637 H 1 UNK 0.0236 78 H26 11.6238 -5.9363 -1.1503 H 1 UNK 0.0236 79 H27 10.7187 -6.6634 0.1555 H 1 UNK 0.0236 80 H28 13.1843 -3.9243 0.5436 H 1 UNK 0.0236 81 H29 12.0284 -2.6193 0.4267 H 1 UNK 0.0236 82 H30 12.4056 -3.5811 -0.9825 H 1 UNK 0.0236 83 H31 7.2079 -0.1215 -2.0124 H 1 UNK 0.0492 84 H32 8.9134 -0.1235 -1.6396 H 1 UNK 0.0492 85 H33 2.0258 0.2173 -3.1259 H 1 UNK 0.0620 86 H34 4.1874 2.4367 -0.2784 H 1 UNK 0.0620 87 H35 5.7756 1.6737 -1.1954 H 1 UNK 0.0621 88 H36 9.8132 1.5414 -0.0218 H 1 UNK 0.0621 89 H37 0.1283 1.7084 -2.8459 H 1 UNK 0.0618 90 H38 2.2959 3.9375 -0.0107 H 1 UNK 0.0618 91 H39 0.2558 3.5545 -1.2733 H 1 UNK 0.0618 92 H40 5.6140 3.9589 -0.3911 H 1 UNK 0.0624 93 H41 9.6470 3.8215 0.7953 H 1 UNK 0.0624 94 H42 -2.3297 -5.6016 1.3115 H 1 UNK 0.0661 95 H43 -1.4764 -5.0714 -0.1182 H 1 UNK 0.0661 96 H44 -2.5756 -3.9847 0.6967 H 1 UNK 0.0661 97 H45 5.1280 -7.0838 -0.8597 H 1 UNK 0.0661 98 H46 6.1865 -6.7033 -2.1968 H 1 UNK 0.0661 99 H47 5.2896 -5.4310 -1.4031 H 1 UNK 0.0661 100 H48 5.5483 5.7843 0.1087 H 1 UNK 0.0639 101 H49 5.4873 8.1137 0.8276 H 1 UNK 0.0619 102 H50 9.4822 7.7512 2.0873 H 1 UNK 0.0830 103 H51 7.4872 9.1139 1.8071 H 1 UNK 0.0633 @BOND 1 22 2 2 2 26 3 2 3 33 4 1 4 4 45 1 5 36 5 1 6 5 47 1 7 33 6 2 8 36 7 2 9 8 22 am 10 9 11 1 11 9 19 1 12 30 9 1 13 10 33 am 14 11 26 am 15 12 36 am 16 46 13 ar 17 13 50 ar 18 14 23 1 19 14 24 1 20 14 25 1 21 15 8 1 22 17 15 1 23 15 21 1 24 16 10 1 25 16 14 1 26 22 16 1 27 17 1 1 28 19 17 1 29 18 27 1 30 18 28 1 31 18 29 1 32 20 12 1 33 20 18 1 34 26 20 1 35 21 31 1 36 32 30 1 37 31 34 ar 38 31 35 ar 39 37 32 ar 40 38 32 ar 41 34 39 ar 42 35 40 ar 43 42 37 ar 44 43 38 ar 45 39 41 ar 46 40 41 ar 47 44 42 ar 48 44 43 ar 49 44 46 1 50 46 48 ar 51 48 49 ar 52 49 51 ar 53 50 51 ar 54 1 52 1 55 8 53 1 56 10 54 1 57 11 55 1 58 12 56 1 59 15 57 1 60 16 58 1 61 17 59 1 62 19 60 1 63 19 61 1 64 20 62 1 65 21 63 1 66 21 64 1 67 23 65 1 68 23 66 1 69 23 67 1 70 24 68 1 71 24 69 1 72 24 70 1 73 25 71 1 74 25 72 1 75 25 73 1 76 27 74 1 77 27 75 1 78 27 76 1 79 28 77 1 80 28 78 1 81 28 79 1 82 29 80 1 83 29 81 1 84 29 82 1 85 30 83 1 86 30 84 1 87 34 85 1 88 35 86 1 89 37 87 1 90 38 88 1 91 39 89 1 92 40 90 1 93 41 91 1 94 42 92 1 95 43 93 1 96 45 94 1 97 45 95 1 98 45 96 1 99 47 97 1 100 47 98 1 101 47 99 1 102 48 100 1 103 49 101 1 104 50 102 1 105 51 103 1