@MOLECULE FDBD01074 113 119 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7774 -1.5955 0.3451 C.3 1 UNK 0.1404 2 C1 4.1820 -0.9976 0.1053 C.3 1 UNK 0.1696 3 C2 5.2384 1.2154 -0.9396 C.3 1 UNK 0.0043 4 C3 1.5417 2.1421 -0.7891 C.2 1 UNK 0.1866 5 C4 0.1841 2.3874 -0.0473 C.3 1 UNK 0.1831 6 C5 -0.6000 1.1062 0.2275 C.2 1 UNK -0.0114 7 C6 -1.8787 0.7158 0.2336 C.2 1 UNK -0.0288 8 C7 -2.1866 -0.7740 0.4545 C.3 1 UNK 0.1271 9 C8 -1.0370 -1.7948 0.1088 C.3 1 UNK 0.0215 10 C9 -3.0170 1.6679 0.0022 C.3 1 UNK -0.0399 11 C10 4.4112 -0.7293 1.6041 C.3 1 UNK 0.0909 12 O 4.3403 -2.3790 -0.3021 O.3 1 UNK -0.4528 13 C11 5.4276 -3.0626 0.0957 C.2 1 UNK 0.3046 14 C12 6.5037 -2.4382 0.9402 C.3 1 UNK 0.0333 15 O1 5.5422 -4.2300 -0.2393 O.2 1 UNK -0.2511 16 O2 1.6673 2.7998 -1.8106 O.2 1 UNK -0.2924 17 O3 1.9089 -2.8988 -0.2433 O.3 1 UNK -0.4545 18 C13 2.3115 -6.3358 1.1206 C.ar 1 UNK -0.0478 19 C14 2.4871 -7.6494 0.6785 C.ar 1 UNK -0.0610 20 C15 2.5556 -7.9223 -0.6902 C.ar 1 UNK -0.0617 21 C16 2.4439 -6.8816 -1.6158 C.ar 1 UNK -0.0610 22 C17 2.2659 -5.5687 -1.1723 C.ar 1 UNK -0.0478 23 C18 2.2034 -5.2929 0.1963 C.ar 1 UNK 0.0590 24 C19 2.0230 -3.8700 0.6705 C.2 1 UNK 0.3395 25 O4 1.9983 -3.6448 1.8711 O.2 1 UNK -0.2449 26 O5 0.3600 3.1397 1.1648 O.3 1 UNK -0.4493 27 O6 0.8915 5.1529 1.9265 O.2 1 UNK -0.2511 28 C20 0.6407 4.4359 0.9722 C.2 1 UNK 0.3049 29 C21 0.6317 5.0094 -0.4198 C.3 1 UNK 0.0333 30 C22 2.7710 -0.4926 -0.3315 C.3 1 UNK 0.0580 31 C23 2.7000 1.1495 -0.3500 C.3 1 UNK 0.0662 32 C24 3.2877 1.8080 0.9228 C.3 1 UNK -0.0498 33 C25 0.2781 -1.3837 0.8294 C.3 1 UNK 0.1157 34 O7 0.1326 -1.6436 2.2312 O.3 1 UNK -0.3839 35 C26 1.1628 0.6485 1.6522 C.3 1 UNK -0.0532 36 C27 0.4111 -0.0227 -1.0958 C.3 1 UNK -0.0532 37 C28 3.7980 1.5251 -1.3826 C.3 1 UNK 0.0704 38 O8 3.5495 1.0611 -2.7144 O.3 1 UNK -0.3907 39 C29 5.4242 -0.1417 -0.2331 C.3 1 UNK 0.1035 40 O9 5.5178 0.0797 1.1811 O.3 1 UNK -0.3684 41 C30 0.3384 0.0505 0.4812 C.3 1 UNK 0.0227 42 O10 -3.3700 -1.1736 -0.2533 O.3 1 UNK -0.4550 43 C31 -7.9893 0.1363 -2.2283 C.ar 1 UNK -0.0567 44 C32 -9.1022 0.0050 -3.0626 C.ar 1 UNK -0.0614 45 C33 -10.3012 -0.5002 -2.5529 C.ar 1 UNK -0.0617 46 C34 -10.3865 -0.8767 -1.2100 C.ar 1 UNK -0.0614 47 C35 -8.0763 -0.2364 -0.8842 C.ar 1 UNK -0.0242 48 C36 -9.2737 -0.7455 -0.3754 C.ar 1 UNK -0.0567 49 C37 -5.7534 -1.0603 -0.3977 C.3 1 UNK 0.1740 50 C38 -6.8679 -0.0863 0.0343 C.3 1 UNK 0.0850 51 C39 -4.4913 -0.8083 0.3777 C.2 1 UNK 0.3388 52 O11 -4.5123 -0.2982 1.4881 O.2 1 UNK -0.2478 53 O12 -6.1819 -2.4078 -0.1849 O.3 1 UNK -0.3786 54 N -6.3677 1.2757 -0.0287 N.am 1 UNK -0.3015 55 C40 -7.1826 4.7138 1.1650 C.ar 1 UNK -0.0496 56 C41 -6.6620 6.0100 1.1282 C.ar 1 UNK -0.0610 57 C42 -5.4590 6.2611 0.4633 C.ar 1 UNK -0.0617 58 C43 -4.7801 5.2167 -0.1695 C.ar 1 UNK -0.0610 59 C44 -5.3037 3.9219 -0.1340 C.ar 1 UNK -0.0496 60 C45 -6.5019 3.6660 0.5385 C.ar 1 UNK 0.0367 61 C46 -7.0524 2.2597 0.5862 C.2 1 UNK 0.2446 62 O13 -8.0986 2.0575 1.1823 O.2 1 UNK -0.2702 63 H 2.2232 -1.4148 1.3009 H 1 UNK 0.0768 64 H1 5.5517 1.9859 -0.2664 H 1 UNK 0.0317 65 H2 5.8235 1.1697 -1.8343 H 1 UNK 0.0317 66 H3 -0.4030 2.9704 -0.7258 H 1 UNK 0.0864 67 H4 -2.3174 -0.8273 1.5151 H 1 UNK 0.0783 68 H5 -0.8743 -1.7996 -0.9488 H 1 UNK 0.0334 69 H6 -1.3256 -2.7713 0.4375 H 1 UNK 0.0334 70 H7 -2.6326 2.6574 -0.1324 H 1 UNK 0.0276 71 H8 -3.6728 1.6519 0.8475 H 1 UNK 0.0276 72 H9 -3.5565 1.3727 -0.8734 H 1 UNK 0.0276 73 H10 4.6747 -1.5898 2.1829 H 1 UNK 0.0601 74 H11 3.6407 -0.3617 2.2491 H 1 UNK 0.0601 75 H12 6.2509 -1.4186 1.1435 H 1 UNK 0.0342 76 H13 7.4358 -2.4769 0.4162 H 1 UNK 0.0342 77 H14 6.5901 -2.9748 1.8619 H 1 UNK 0.0342 78 H15 2.2615 -6.1351 2.1317 H 1 UNK 0.0626 79 H16 2.5662 -8.4180 1.3626 H 1 UNK 0.0618 80 H17 2.6886 -8.8920 -1.0172 H 1 UNK 0.0618 81 H18 2.4929 -7.0827 -2.6268 H 1 UNK 0.0618 82 H19 2.1804 -4.8011 -1.8567 H 1 UNK 0.0626 83 H20 0.3934 4.2379 -1.1219 H 1 UNK 0.0342 84 H21 1.5970 5.4118 -0.6460 H 1 UNK 0.0342 85 H22 -0.1017 5.7861 -0.4808 H 1 UNK 0.0342 86 H23 2.4012 -0.4918 -1.3356 H 1 UNK 0.0388 87 H24 2.6306 1.6355 1.7495 H 1 UNK 0.0240 88 H25 3.3921 2.8610 0.7638 H 1 UNK 0.0240 89 H26 4.2464 1.3824 1.1344 H 1 UNK 0.0240 90 H27 0.1007 -2.6015 2.3808 H 1 UNK 0.2104 91 H28 0.6816 0.4202 2.5802 H 1 UNK 0.0239 92 H29 1.2287 1.7102 1.5363 H 1 UNK 0.0239 93 H30 2.1464 0.2274 1.6474 H 1 UNK 0.0239 94 H31 -0.4297 -0.5709 -1.4665 H 1 UNK 0.0239 95 H32 1.3150 -0.5148 -1.3887 H 1 UNK 0.0239 96 H33 0.3973 0.9680 -1.4999 H 1 UNK 0.0239 97 H34 3.7203 2.5918 -1.4142 H 1 UNK 0.0604 98 H35 3.6094 0.0932 -2.7360 H 1 UNK 0.2098 99 H36 6.1680 -0.5585 -0.8795 H 1 UNK 0.0638 100 H37 -7.1033 0.5084 -2.6044 H 1 UNK 0.0621 101 H38 -9.0388 0.2810 -4.0550 H 1 UNK 0.0618 102 H39 -11.1240 -0.5953 -3.1685 H 1 UNK 0.0618 103 H40 -11.2716 -1.2517 -0.8346 H 1 UNK 0.0618 104 H41 -9.3362 -1.0245 0.6162 H 1 UNK 0.0621 105 H42 -5.5527 -0.9031 -1.4369 H 1 UNK 0.0733 106 H43 -7.1658 -0.3113 1.0371 H 1 UNK 0.0580 107 H44 -6.3623 -2.5446 0.7583 H 1 UNK 0.2106 108 H45 -5.5365 1.4779 -0.5159 H 1 UNK 0.1497 109 H46 -8.0716 4.5297 1.6558 H 1 UNK 0.0625 110 H47 -7.1660 6.7819 1.5921 H 1 UNK 0.0618 111 H48 -5.0721 7.2175 0.4396 H 1 UNK 0.0618 112 H49 -3.8926 5.4015 -0.6627 H 1 UNK 0.0618 113 H50 -4.8041 3.1520 -0.6059 H 1 UNK 0.0625 @BOND 1 1 17 1 2 33 1 1 3 2 11 1 4 2 12 1 5 2 39 1 6 5 4 1 7 4 31 1 8 6 5 1 9 5 26 1 10 7 6 2 11 7 10 1 12 8 7 1 13 42 8 1 14 8 9 1 15 11 40 1 16 12 13 1 17 13 14 1 18 13 15 2 19 4 16 2 20 18 19 ar 21 19 20 ar 22 21 20 ar 23 22 21 ar 24 23 18 ar 25 23 22 ar 26 24 23 1 27 17 24 1 28 24 25 2 29 26 28 1 30 28 27 2 31 28 29 1 32 1 30 1 33 30 2 1 34 30 31 1 35 31 32 1 36 31 37 1 37 9 33 1 38 33 34 1 39 33 41 1 40 37 3 1 41 37 38 1 42 39 3 1 43 39 40 1 44 6 41 1 45 41 35 1 46 41 36 1 47 43 44 ar 48 47 43 ar 49 44 45 ar 50 46 45 ar 51 48 46 ar 52 47 48 ar 53 49 51 1 54 49 53 1 55 50 47 1 56 50 49 1 57 54 50 1 58 51 42 1 59 51 52 2 60 55 56 ar 61 56 57 ar 62 58 57 ar 63 59 58 ar 64 60 55 ar 65 60 59 ar 66 61 60 1 67 61 54 am 68 61 62 2 69 1 63 1 70 3 64 1 71 3 65 1 72 5 66 1 73 8 67 1 74 9 68 1 75 9 69 1 76 10 70 1 77 10 71 1 78 10 72 1 79 11 73 1 80 11 74 1 81 14 75 1 82 14 76 1 83 14 77 1 84 18 78 1 85 19 79 1 86 20 80 1 87 21 81 1 88 22 82 1 89 29 83 1 90 29 84 1 91 29 85 1 92 30 86 1 93 32 87 1 94 32 88 1 95 32 89 1 96 34 90 1 97 35 91 1 98 35 92 1 99 35 93 1 100 36 94 1 101 36 95 1 102 36 96 1 103 37 97 1 104 38 98 1 105 39 99 1 106 43 100 1 107 44 101 1 108 45 102 1 109 46 103 1 110 48 104 1 111 49 105 1 112 50 106 1 113 53 107 1 114 54 108 1 115 55 109 1 116 56 110 1 117 57 111 1 118 58 112 1 119 59 113 1