@MOLECULE FDBD01092 111 116 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.7955 -4.8645 0.4725 O.3 1 UNK -0.3684 2 O1 4.7599 -3.0324 1.8885 O.3 1 UNK -0.4528 3 O2 5.9775 -2.7156 -0.4227 O.3 1 UNK -0.4545 4 O3 7.3472 -0.6232 -0.8600 O.3 1 UNK -0.3839 5 O4 1.2230 -1.0213 1.4530 O.3 1 UNK -0.3907 6 O5 0.9648 0.4907 -0.8341 O.2 1 UNK -0.2936 7 O6 2.4188 2.1007 -2.2763 O.3 1 UNK -0.3799 8 O7 6.0647 2.7543 0.9162 O.3 1 UNK -0.4550 9 O8 5.9507 -4.0402 3.4496 O.2 1 UNK -0.2511 10 O9 6.3238 -2.6188 -2.6373 O.2 1 UNK -0.2449 11 O10 7.2068 2.1736 2.7813 O.2 1 UNK -0.2478 12 O11 8.1306 4.8342 2.7313 O.3 1 UNK -0.3786 13 O12 9.6387 0.6521 -1.0312 O.3 1 UNK -0.4447 14 O13 10.6579 1.1241 0.9374 O.2 1 UNK -0.2264 15 N 9.1736 2.5623 -0.0064 N.am 1 UNK -0.2712 16 C 3.7556 -1.6858 0.1734 C.3 1 UNK 0.0580 17 C1 3.7567 -3.1062 0.8403 C.3 1 UNK 0.1696 18 C2 2.4522 -1.4005 -0.6583 C.3 1 UNK 0.0651 19 C3 2.4053 -3.7391 1.2620 C.3 1 UNK 0.1035 20 C4 5.1132 -1.5805 -0.6131 C.3 1 UNK 0.1404 21 C5 6.0012 -0.3025 -0.5030 C.3 1 UNK 0.1156 22 C6 1.2358 -1.7671 0.2301 C.3 1 UNK 0.0704 23 C7 1.1417 -3.2614 0.5341 C.3 1 UNK 0.0043 24 C8 5.5149 0.7307 -1.5322 C.3 1 UNK 0.0216 25 C9 3.9385 -4.2759 -0.1550 C.3 1 UNK 0.0909 26 C10 2.0558 0.0083 -1.1000 C.2 1 UNK 0.1745 27 C11 6.0752 0.2759 0.9365 C.3 1 UNK 0.0215 28 C12 4.1733 1.1067 -0.9890 C.2 1 UNK -0.0234 29 C13 2.4550 -2.2823 -1.9226 C.3 1 UNK -0.0498 30 C14 3.0109 0.8564 -1.8902 C.3 1 UNK 0.1356 31 C15 5.2685 1.5845 1.1534 C.3 1 UNK 0.1271 32 C16 4.0623 1.5704 0.2611 C.2 1 UNK -0.0299 33 C17 6.4560 1.9491 -1.6202 C.3 1 UNK -0.0532 34 C18 5.4471 0.1003 -2.9397 C.3 1 UNK -0.0532 35 C19 2.7738 2.0422 0.8707 C.3 1 UNK -0.0400 36 C20 5.1184 -4.1402 2.5636 C.2 1 UNK 0.3046 37 C21 6.5580 -3.1328 -1.5542 C.2 1 UNK 0.3395 38 C22 4.5436 -5.4974 2.2713 C.3 1 UNK 0.0333 39 C23 7.0454 2.9008 1.8131 C.2 1 UNK 0.3388 40 C24 7.5341 -4.2827 -1.4808 C.ar 1 UNK 0.0590 41 C25 7.9654 4.0552 1.5431 C.3 1 UNK 0.1741 42 C26 8.1583 -4.7557 -2.6385 C.ar 1 UNK -0.0478 43 C27 7.8135 -4.8766 -0.2471 C.ar 1 UNK -0.0478 44 C28 9.3318 3.5209 1.0726 C.3 1 UNK 0.0878 45 C29 9.0583 -5.8217 -2.5627 C.ar 1 UNK -0.0610 46 C30 8.7111 -5.9442 -0.1703 C.ar 1 UNK -0.0610 47 C31 9.3338 -6.4163 -1.3286 C.ar 1 UNK -0.0617 48 C32 10.2162 4.6741 0.6119 C.ar 1 UNK -0.0241 49 C33 11.2862 5.0864 1.4101 C.ar 1 UNK -0.0567 50 C34 9.9616 5.3153 -0.6035 C.ar 1 UNK -0.0567 51 C35 9.8863 1.4210 0.0382 C.2 1 UNK 0.4013 52 C36 12.1089 6.1340 0.9883 C.ar 1 UNK -0.0614 53 C37 10.7841 6.3633 -1.0249 C.ar 1 UNK -0.0614 54 C38 11.8599 6.7695 -0.2313 C.ar 1 UNK -0.0617 55 C39 10.3437 -0.6049 -1.0376 C.3 1 UNK 0.1068 56 C40 11.8703 -0.3925 -1.0830 C.3 1 UNK -0.0253 57 C41 9.9286 -1.3719 -2.3070 C.3 1 UNK -0.0253 58 C42 9.9707 -1.4761 0.1799 C.3 1 UNK -0.0253 59 H 7.3647 -0.9919 -1.7570 H 1 UNK 0.2104 60 H1 1.2829 -0.0737 1.2545 H 1 UNK 0.2098 61 H2 1.6641 1.9318 -2.8618 H 1 UNK 0.2108 62 H3 7.2673 5.1674 3.0221 H 1 UNK 0.2106 63 H4 8.5589 2.7429 -0.7539 H 1 UNK 0.1527 64 H5 3.7136 -0.8989 0.8972 H 1 UNK 0.0388 65 H6 2.1488 -3.6847 2.2994 H 1 UNK 0.0638 66 H7 4.6863 -1.5297 -1.5929 H 1 UNK 0.0768 67 H8 0.3755 -1.5009 -0.3477 H 1 UNK 0.0604 68 H9 0.2882 -3.4422 1.1536 H 1 UNK 0.0317 69 H10 1.0475 -3.7980 -0.3868 H 1 UNK 0.0317 70 H11 3.8042 -4.0169 -1.1844 H 1 UNK 0.0601 71 H12 4.8661 -4.7984 -0.2619 H 1 UNK 0.0601 72 H13 7.1017 0.4761 1.1627 H 1 UNK 0.0334 73 H14 5.6372 -0.4586 1.5796 H 1 UNK 0.0334 74 H15 2.7285 -3.2826 -1.6591 H 1 UNK 0.0240 75 H16 3.1603 -1.8935 -2.6271 H 1 UNK 0.0240 76 H17 1.4781 -2.2829 -2.3592 H 1 UNK 0.0240 77 H18 3.2952 0.3598 -2.7943 H 1 UNK 0.0721 78 H19 4.9605 1.6266 2.1773 H 1 UNK 0.0783 79 H20 6.5283 2.4141 -0.6592 H 1 UNK 0.0239 80 H21 6.0658 2.6508 -2.3275 H 1 UNK 0.0239 81 H22 7.4269 1.6279 -1.9349 H 1 UNK 0.0239 82 H23 4.8004 -0.7519 -2.9181 H 1 UNK 0.0239 83 H24 6.4275 -0.2036 -3.2420 H 1 UNK 0.0239 84 H25 5.0664 0.8194 -3.6346 H 1 UNK 0.0239 85 H26 1.9927 1.9860 0.1416 H 1 UNK 0.0276 86 H27 2.8839 3.0549 1.1981 H 1 UNK 0.0276 87 H28 2.5266 1.4219 1.7068 H 1 UNK 0.0276 88 H29 3.8333 -5.4199 1.4748 H 1 UNK 0.0342 89 H30 4.0580 -5.8752 3.1467 H 1 UNK 0.0342 90 H31 5.3302 -6.1636 1.9842 H 1 UNK 0.0342 91 H32 7.5437 4.6743 0.7790 H 1 UNK 0.0733 92 H33 7.9542 -4.3171 -3.5501 H 1 UNK 0.0626 93 H34 7.3559 -4.5258 0.6088 H 1 UNK 0.0626 94 H35 9.7964 3.0258 1.8996 H 1 UNK 0.0581 95 H36 9.5194 -6.1698 -3.4178 H 1 UNK 0.0618 96 H37 8.9141 -6.3838 0.7411 H 1 UNK 0.0618 97 H38 9.9975 -7.2045 -1.2726 H 1 UNK 0.0618 98 H39 11.4689 4.6173 2.3110 H 1 UNK 0.0621 99 H40 9.1668 5.0150 -1.1893 H 1 UNK 0.0621 100 H41 12.9000 6.4383 1.5770 H 1 UNK 0.0618 101 H42 10.5970 6.8373 -1.9223 H 1 UNK 0.0618 102 H43 12.4710 7.5393 -0.5459 H 1 UNK 0.0618 103 H44 12.1213 0.2121 -1.9294 H 1 UNK 0.0268 104 H45 12.3600 -1.3404 -1.1640 H 1 UNK 0.0268 105 H46 12.1889 0.0981 -0.1871 H 1 UNK 0.0268 106 H47 10.1753 -0.7912 -3.1712 H 1 UNK 0.0268 107 H48 8.8739 -1.5509 -2.2867 H 1 UNK 0.0268 108 H49 10.4483 -2.3065 -2.3450 H 1 UNK 0.0268 109 H50 10.2477 -0.9683 1.0801 H 1 UNK 0.0268 110 H51 10.4901 -2.4099 0.1228 H 1 UNK 0.0268 111 H52 8.9156 -1.6543 0.1811 H 1 UNK 0.0268 @BOND 1 19 1 1 2 25 1 1 3 2 36 1 4 3 37 1 5 26 6 2 6 39 8 1 7 36 9 2 8 37 10 2 9 39 11 2 10 51 13 1 11 13 55 1 12 51 14 2 13 15 51 am 14 16 17 1 15 16 18 1 16 20 16 1 17 17 2 1 18 17 19 1 19 17 25 1 20 18 22 1 21 26 18 1 22 18 29 1 23 19 23 1 24 20 3 1 25 21 20 1 26 21 4 1 27 21 24 1 28 27 21 1 29 22 5 1 30 22 23 1 31 28 24 1 32 24 33 1 33 24 34 1 34 30 26 1 35 31 27 1 36 28 30 1 37 32 28 2 38 30 7 1 39 8 31 1 40 31 32 1 41 32 35 1 42 36 38 1 43 37 40 1 44 40 42 ar 45 40 43 ar 46 41 12 1 47 41 39 1 48 44 41 1 49 42 45 ar 50 43 46 ar 51 44 15 1 52 44 48 1 53 45 47 ar 54 46 47 ar 55 48 49 ar 56 48 50 ar 57 49 52 ar 58 50 53 ar 59 52 54 ar 60 53 54 ar 61 55 56 1 62 55 57 1 63 55 58 1 64 4 59 1 65 5 60 1 66 7 61 1 67 12 62 1 68 15 63 1 69 16 64 1 70 19 65 1 71 20 66 1 72 22 67 1 73 23 68 1 74 23 69 1 75 25 70 1 76 25 71 1 77 27 72 1 78 27 73 1 79 29 74 1 80 29 75 1 81 29 76 1 82 30 77 1 83 31 78 1 84 33 79 1 85 33 80 1 86 33 81 1 87 34 82 1 88 34 83 1 89 34 84 1 90 35 85 1 91 35 86 1 92 35 87 1 93 38 88 1 94 38 89 1 95 38 90 1 96 41 91 1 97 42 92 1 98 43 93 1 99 44 94 1 100 45 95 1 101 46 96 1 102 47 97 1 103 49 98 1 104 50 99 1 105 52 100 1 106 53 101 1 107 54 102 1 108 56 103 1 109 56 104 1 110 56 105 1 111 57 106 1 112 57 107 1 113 57 108 1 114 58 109 1 115 58 110 1 116 58 111 1