@MOLECULE FDBD00095 126 128 0 0 0 SMALL USER_CHARGES @ATOM 1 N -3.8296 4.2971 0.8323 N.4 1 UNK 0.2371 2 C -2.7051 3.8411 0.0003 C.3 1 UNK -0.0291 3 C1 -5.1018 3.6631 0.4260 C.3 1 UNK 0.0054 4 C2 -1.7403 2.9850 0.8413 C.3 1 UNK -0.0009 5 C3 -1.1018 1.8904 -0.0383 C.3 1 UNK -0.0144 6 C4 -0.7094 0.6664 0.8153 C.3 1 UNK 0.0901 7 C5 -0.3656 -0.5406 -0.0852 C.3 1 UNK 0.0950 8 C6 -1.5854 -0.9911 -0.9144 C.3 1 UNK 0.0124 9 C7 -1.6216 -2.5306 -1.0299 C.3 1 UNK 0.0793 10 C8 -3.0635 -3.0343 -1.2735 C.3 1 UNK 0.0801 11 C9 -4.0313 -2.2727 -0.4108 C.2 1 UNK 0.3128 12 O -4.3543 -1.0617 -0.8795 O.3 1 UNK -0.4581 13 C10 -5.0332 -0.2369 0.0800 C.3 1 UNK 0.1337 14 C11 -5.0814 1.2307 -0.4070 C.3 1 UNK 0.1308 15 C12 -5.1619 2.1689 0.8174 C.3 1 UNK 0.1290 16 C13 -3.8909 5.7619 0.7074 C.3 1 UNK -0.0427 17 C14 -6.2994 4.3621 1.0998 C.3 1 UNK -0.0191 18 O1 -4.1839 1.8383 1.8084 O.3 1 UNK -0.3832 19 O2 -6.2192 1.4498 -1.2461 O.3 1 UNK -0.3824 20 C15 -3.4382 -2.9263 -2.7641 C.3 1 UNK -0.0499 21 O3 -1.8131 0.2934 1.6465 O.3 1 UNK -0.3863 22 C16 -0.6512 3.8808 1.4595 C.3 1 UNK -0.0575 23 C17 0.4862 1.0178 1.7215 C.3 1 UNK -0.0336 24 C18 -3.8201 1.5411 -1.2347 C.3 1 UNK -0.0299 25 C19 -6.4286 -0.7647 0.4814 C.3 1 UNK -0.0157 26 O4 -1.1026 -3.1006 0.1785 O.3 1 UNK -0.3468 27 O5 0.7924 -0.3531 -0.9069 O.3 1 UNK -0.3421 28 O6 -4.4546 -2.7466 0.6317 O.2 1 UNK -0.2504 29 C20 -7.2357 -1.1796 -0.7639 C.3 1 UNK -0.0618 30 C21 -0.7009 -4.4575 -0.0311 C.3 1 UNK 0.1627 31 C22 3.2465 -0.3442 -0.9889 C.3 1 UNK 0.1482 32 C23 1.9770 -0.6408 -0.1558 C.3 1 UNK 0.1909 33 O7 1.9435 -2.0080 0.2813 O.3 1 UNK -0.3454 34 C24 3.0384 -2.2784 1.1669 C.3 1 UNK 0.0642 35 C25 4.4049 -2.0359 0.4901 C.3 1 UNK 0.0190 36 C26 4.2133 -1.5460 -0.9611 C.3 1 UNK 0.0124 37 C27 0.0663 -4.9376 1.2156 C.3 1 UNK 0.0298 38 O8 -1.8292 -5.3114 -0.2571 O.3 1 UNK -0.3456 39 C28 -1.3940 -6.6389 -0.5769 C.3 1 UNK 0.0874 40 C29 -0.6137 -7.2632 0.6009 C.3 1 UNK 0.1098 41 C30 0.5888 -6.3689 0.9870 C.3 1 UNK 0.0991 42 O9 2.9218 -0.0346 -2.3477 O.3 1 UNK -0.3813 43 C31 -2.6276 -7.5036 -0.8971 C.3 1 UNK -0.0361 44 C32 1.6314 -6.3367 -0.1512 C.3 1 UNK -0.0331 45 C33 2.9597 -3.7403 1.6436 C.3 1 UNK -0.0384 46 N1 5.4966 -1.1943 -1.5941 N.4 1 UNK 0.2351 47 O10 1.1947 -6.7905 2.2199 O.3 1 UNK -0.3740 48 O11 -0.1817 -8.5774 0.2338 O.3 1 UNK -0.3864 49 C34 1.7808 -8.0934 2.1083 C.3 1 UNK 0.0373 50 C35 6.3377 -2.3890 -1.7615 C.3 1 UNK -0.0430 51 C36 6.2278 -0.1645 -0.8386 C.3 1 UNK -0.0430 52 C37 -1.6109 -0.3328 -2.3075 C.3 1 UNK -0.0576 53 H -3.6846 4.0271 1.8052 H 1 UNK 0.2034 54 H1 -2.1812 4.6912 -0.3840 H 1 UNK 0.0817 55 H2 -3.0834 3.2516 -0.8086 H 1 UNK 0.0817 56 H3 -5.1513 3.7562 -0.6388 H 1 UNK 0.0875 57 H4 -2.2865 2.5122 1.6306 H 1 UNK 0.0351 58 H5 -0.2263 2.2850 -0.5102 H 1 UNK 0.0298 59 H6 -1.8134 1.5823 -0.7756 H 1 UNK 0.0298 60 H7 -0.1045 -1.3305 0.5877 H 1 UNK 0.0629 61 H8 -2.4644 -0.6661 -0.3980 H 1 UNK 0.0349 62 H9 -1.0220 -2.8306 -1.8638 H 1 UNK 0.0608 63 H10 -3.1156 -4.0682 -1.0028 H 1 UNK 0.0436 64 H11 -4.4580 -0.2775 0.9813 H 1 UNK 0.0764 65 H12 -6.1245 2.0095 1.2566 H 1 UNK 0.0680 66 H13 -4.0432 6.0263 -0.3182 H 1 UNK 0.0778 67 H14 -2.9723 6.1881 1.0530 H 1 UNK 0.0778 68 H15 -4.7018 6.1365 1.2965 H 1 UNK 0.0778 69 H16 -6.2245 4.2535 2.1616 H 1 UNK 0.0285 70 H17 -7.2105 3.9163 0.7591 H 1 UNK 0.0285 71 H18 -6.2944 5.4016 0.8463 H 1 UNK 0.0285 72 H19 -3.2954 1.9717 1.4429 H 1 UNK 0.2102 73 H20 -7.0297 1.2609 -0.7477 H 1 UNK 0.2104 74 H21 -3.3961 -1.9016 -3.0691 H 1 UNK 0.0238 75 H22 -4.4294 -3.3017 -2.9108 H 1 UNK 0.0238 76 H23 -2.7493 -3.5006 -3.3476 H 1 UNK 0.0238 77 H24 -2.5753 0.0687 1.0903 H 1 UNK 0.2103 78 H25 -0.0976 4.3595 0.6789 H 1 UNK 0.0234 79 H26 0.0102 3.2821 2.0502 H 1 UNK 0.0234 80 H27 -1.1093 4.6233 2.0789 H 1 UNK 0.0234 81 H28 1.3221 1.2996 1.1159 H 1 UNK 0.0258 82 H29 0.7465 0.1662 2.3147 H 1 UNK 0.0258 83 H30 0.2203 1.8316 2.3632 H 1 UNK 0.0258 84 H31 -2.9503 1.3856 -0.6313 H 1 UNK 0.0259 85 H32 -3.8498 2.5594 -1.5618 H 1 UNK 0.0259 86 H33 -3.7840 0.8939 -2.0860 H 1 UNK 0.0259 87 H34 -6.9584 0.0053 1.0023 H 1 UNK 0.0299 88 H35 -6.3034 -1.6214 1.1101 H 1 UNK 0.0299 89 H36 -7.3683 -0.3310 -1.4020 H 1 UNK 0.0231 90 H37 -8.1924 -1.5513 -0.4614 H 1 UNK 0.0231 91 H38 -6.7069 -1.9446 -1.2931 H 1 UNK 0.0231 92 H39 -0.0794 -4.5022 -0.9009 H 1 UNK 0.0911 93 H40 3.7209 0.5064 -0.5457 H 1 UNK 0.0702 94 H41 2.0112 -0.0059 0.7048 H 1 UNK 0.0939 95 H42 2.9602 -1.6071 1.9965 H 1 UNK 0.0596 96 H43 4.9605 -2.9503 0.4821 H 1 UNK 0.0346 97 H44 4.9340 -1.2860 1.0402 H 1 UNK 0.0346 98 H45 3.7905 -2.3500 -1.5265 H 1 UNK 0.0879 99 H46 -0.5892 -4.9295 2.0612 H 1 UNK 0.0343 100 H47 0.8939 -4.2836 1.3951 H 1 UNK 0.0343 101 H48 -0.7413 -6.5961 -1.4237 H 1 UNK 0.0621 102 H49 -1.2518 -7.3342 1.4568 H 1 UNK 0.0648 103 H50 2.4907 -0.7998 -2.7595 H 1 UNK 0.2103 104 H51 -3.2708 -7.5377 -0.0427 H 1 UNK 0.0255 105 H52 -2.3129 -8.4954 -1.1464 H 1 UNK 0.0255 106 H53 -3.1561 -7.0784 -1.7246 H 1 UNK 0.0255 107 H54 1.1597 -6.0208 -1.0582 H 1 UNK 0.0258 108 H55 2.0432 -7.3151 -0.2854 H 1 UNK 0.0258 109 H56 2.4139 -5.6519 0.1011 H 1 UNK 0.0258 110 H57 3.0396 -4.3950 0.8010 H 1 UNK 0.0255 111 H58 2.0240 -3.9051 2.1359 H 1 UNK 0.0255 112 H59 3.7608 -3.9368 2.3252 H 1 UNK 0.0255 113 H60 5.2777 -0.8056 -2.5114 H 1 UNK 0.2031 114 H61 0.3978 -8.5223 -0.5421 H 1 UNK 0.2100 115 H62 2.2194 -8.3686 3.0447 H 1 UNK 0.0524 116 H63 2.5361 -8.0810 1.3505 H 1 UNK 0.0524 117 H64 1.0244 -8.8035 1.8464 H 1 UNK 0.0524 118 H65 6.5694 -2.7995 -0.8009 H 1 UNK 0.0778 119 H66 7.2441 -2.1197 -2.2623 H 1 UNK 0.0778 120 H67 5.8116 -3.1170 -2.3430 H 1 UNK 0.0778 121 H68 6.4735 -0.5415 0.1322 H 1 UNK 0.0778 122 H69 5.6149 0.7068 -0.7383 H 1 UNK 0.0778 123 H70 7.1266 0.0899 -1.3604 H 1 UNK 0.0778 124 H71 -0.7449 -0.6329 -2.8597 H 1 UNK 0.0234 125 H72 -1.6135 0.7317 -2.1990 H 1 UNK 0.0234 126 H73 -2.4920 -0.6401 -2.8311 H 1 UNK 0.0234 @BOND 1 2 1 1 2 1 3 1 3 1 16 1 4 4 2 1 5 3 17 1 6 5 4 1 7 4 22 1 8 6 5 1 9 7 6 1 10 6 21 1 11 6 23 1 12 7 8 1 13 27 7 1 14 8 9 1 15 8 52 1 16 9 10 1 17 9 26 1 18 10 11 1 19 10 20 1 20 11 12 1 21 11 28 2 22 12 13 1 23 13 14 1 24 13 25 1 25 14 15 1 26 14 19 1 27 14 24 1 28 3 15 1 29 15 18 1 30 25 29 1 31 26 30 1 32 30 38 1 33 32 31 1 34 31 36 1 35 31 42 1 36 32 27 1 37 32 33 1 38 33 34 1 39 34 35 1 40 34 45 1 41 35 36 1 42 36 46 1 43 30 37 1 44 37 41 1 45 38 39 1 46 39 40 1 47 39 43 1 48 40 41 1 49 40 48 1 50 41 44 1 51 41 47 1 52 46 50 1 53 46 51 1 54 47 49 1 55 1 53 1 56 2 54 1 57 2 55 1 58 3 56 1 59 4 57 1 60 5 58 1 61 5 59 1 62 7 60 1 63 8 61 1 64 9 62 1 65 10 63 1 66 13 64 1 67 15 65 1 68 16 66 1 69 16 67 1 70 16 68 1 71 17 69 1 72 17 70 1 73 17 71 1 74 18 72 1 75 19 73 1 76 20 74 1 77 20 75 1 78 20 76 1 79 21 77 1 80 22 78 1 81 22 79 1 82 22 80 1 83 23 81 1 84 23 82 1 85 23 83 1 86 24 84 1 87 24 85 1 88 24 86 1 89 25 87 1 90 25 88 1 91 29 89 1 92 29 90 1 93 29 91 1 94 30 92 1 95 31 93 1 96 32 94 1 97 34 95 1 98 35 96 1 99 35 97 1 100 36 98 1 101 37 99 1 102 37 100 1 103 39 101 1 104 40 102 1 105 42 103 1 106 43 104 1 107 43 105 1 108 43 106 1 109 44 107 1 110 44 108 1 111 44 109 1 112 45 110 1 113 45 111 1 114 45 112 1 115 46 113 1 116 48 114 1 117 49 115 1 118 49 116 1 119 49 117 1 120 50 118 1 121 50 119 1 122 50 120 1 123 51 121 1 124 51 122 1 125 51 123 1 126 52 124 1 127 52 125 1 128 52 126 1