@MOLECULE FDBD00830 125 129 0 0 0 SMALL USER_CHARGES @ATOM 1 O 1.3223 -1.8342 1.0489 O.3 1 UNK -0.4383 2 O1 4.7087 -2.0930 -0.5052 O.3 1 UNK -0.4568 3 O2 9.9461 0.3407 -0.8929 O.3 1 UNK -0.3418 4 O3 8.7278 2.7951 -1.0690 O.3 1 UNK -0.3742 5 O4 10.3625 -1.9480 -0.5386 O.3 1 UNK -0.3454 6 O5 5.4770 -0.1857 1.4979 O.2 1 UNK -0.2968 7 O6 -0.5741 -0.9795 0.1699 O.2 1 UNK -0.2262 8 O7 12.2248 1.0010 0.6361 O.3 1 UNK -0.3813 9 O8 7.8126 -1.4159 1.2005 O.2 1 UNK -0.2962 10 O9 4.8581 -3.8553 0.9100 O.2 1 UNK -0.2501 11 N 1.3824 0.2171 0.3483 N.am 1 UNK -0.2598 12 N1 14.1455 -1.1047 1.1632 N.4 1 UNK 0.2351 13 N2 -0.4686 6.0827 0.7602 N.ar 1 UNK -0.1872 14 N3 -0.6086 7.9939 -0.1840 N.ar 1 UNK -0.3031 15 N4 -4.1599 10.2175 -1.2377 N.ar 1 UNK -0.2626 16 C 2.7007 0.0624 0.9116 C.3 1 UNK 0.0814 17 C1 2.7174 -1.4826 0.9702 C.3 1 UNK 0.1678 18 C2 3.8050 0.7873 0.1077 C.3 1 UNK 0.0375 19 C3 3.2776 -2.1215 -0.3269 C.3 1 UNK 0.1439 20 C4 7.9624 1.6354 -1.4404 C.3 1 UNK 0.0937 21 C5 6.1592 1.7869 0.3779 C.3 1 UNK 0.0177 22 C6 5.1745 0.7054 0.7228 C.2 1 UNK 0.1409 23 C7 6.4605 1.8371 -1.1328 C.3 1 UNK -0.0123 24 C8 8.5201 0.3719 -0.7390 C.3 1 UNK 0.0996 25 C9 3.4320 -1.9856 2.2381 C.3 1 UNK -0.0194 26 C10 0.6003 -0.8653 0.4801 C.2 1 UNK 0.4039 27 C11 0.8678 1.4395 -0.2399 C.3 1 UNK 0.0185 28 C12 3.7731 0.4853 -1.4034 C.3 1 UNK -0.0538 29 C13 2.6470 -3.4925 -0.6564 C.3 1 UNK -0.0146 30 C14 7.8593 -0.9717 -1.1436 C.3 1 UNK 0.0445 31 C15 8.1250 1.4914 -2.9661 C.3 1 UNK -0.0333 32 C16 10.5432 -0.6234 -0.0178 C.3 1 UNK 0.1909 33 C17 5.6175 3.1528 0.8392 C.3 1 UNK -0.0556 34 C18 0.7259 2.5113 0.8559 C.3 1 UNK -0.0313 35 C19 12.0484 -0.3154 0.1060 C.3 1 UNK 0.1482 36 C20 12.6950 -1.3419 1.0563 C.3 1 UNK 0.0124 37 C21 7.5319 -1.7941 0.0743 C.2 1 UNK 0.1521 38 C22 6.8531 -3.1155 -0.1512 C.3 1 UNK 0.1120 39 C23 12.3868 -2.7684 0.5576 C.3 1 UNK 0.0190 40 C24 3.0654 -3.9325 -2.0717 C.3 1 UNK -0.0618 41 C25 5.3774 -3.0564 0.1459 C.2 1 UNK 0.3176 42 C26 6.6323 -0.8323 -2.0668 C.3 1 UNK -0.0532 43 C27 10.8637 -2.9275 0.3800 C.3 1 UNK 0.0642 44 C28 0.2277 3.8239 0.2252 C.3 1 UNK 0.0084 45 C29 7.5505 -4.2180 0.6707 C.3 1 UNK -0.0454 46 C30 8.7540 2.9921 0.3503 C.3 1 UNK 0.0373 47 C31 10.5703 -4.3336 -0.1736 C.3 1 UNK -0.0384 48 C32 0.0816 4.8932 1.3234 C.3 1 UNK 0.1520 49 C33 14.7339 -1.9447 2.2171 C.3 1 UNK -0.0430 50 C34 14.8450 -1.3313 -0.1117 C.3 1 UNK -0.0430 51 C35 -1.7910 6.3151 0.6596 C.ar 1 UNK 0.1966 52 C36 0.2795 7.0832 0.2560 C.ar 1 UNK 0.2458 53 C37 -1.8625 7.5635 0.0428 C.ar 1 UNK 0.1164 54 C38 -3.1028 8.2935 -0.3048 C.ar 1 UNK 0.0223 55 C39 -4.3548 7.7411 -0.0252 C.ar 1 UNK -0.0496 56 C40 -3.0332 9.5469 -0.9182 C.ar 1 UNK 0.0368 57 C41 -5.5074 8.4527 -0.3649 C.ar 1 UNK -0.0430 58 C42 -5.3797 9.7022 -0.9769 C.ar 1 UNK 0.0276 59 H 11.8180 1.6475 0.0383 H 1 UNK 0.2103 60 H1 14.2662 -0.1223 1.4095 H 1 UNK 0.2031 61 H2 -0.3745 8.8502 -0.6097 H 1 UNK 0.1711 62 H3 2.9057 0.5206 1.8565 H 1 UNK 0.0549 63 H4 3.5512 1.8241 0.1818 H 1 UNK 0.0394 64 H5 2.9430 -1.4365 -1.0777 H 1 UNK 0.0775 65 H6 7.0735 1.5618 0.8862 H 1 UNK 0.0376 66 H7 5.9030 1.0649 -1.6204 H 1 UNK 0.0300 67 H8 6.1814 2.8065 -1.4895 H 1 UNK 0.0300 68 H9 8.2584 0.4630 0.2945 H 1 UNK 0.0632 69 H10 3.0062 -1.5133 3.0986 H 1 UNK 0.0270 70 H11 4.4734 -1.7470 2.1790 H 1 UNK 0.0270 71 H12 3.3130 -3.0460 2.3177 H 1 UNK 0.0270 72 H13 -0.0889 1.2493 -0.6797 H 1 UNK 0.0466 73 H14 1.5427 1.7858 -0.9945 H 1 UNK 0.0466 74 H15 4.0185 -0.5433 -1.5668 H 1 UNK 0.0237 75 H16 4.4849 1.1060 -1.9063 H 1 UNK 0.0237 76 H17 2.7937 0.6835 -1.7861 H 1 UNK 0.0237 77 H18 1.5809 -3.4136 -0.6095 H 1 UNK 0.0299 78 H19 2.9864 -4.2173 0.0537 H 1 UNK 0.0299 79 H20 8.5921 -1.4839 -1.7314 H 1 UNK 0.0401 80 H21 7.7396 2.3645 -3.4498 H 1 UNK 0.0258 81 H22 7.5864 0.6302 -3.3025 H 1 UNK 0.0258 82 H23 9.1619 1.3795 -3.2053 H 1 UNK 0.0258 83 H24 10.0766 -0.5692 0.9436 H 1 UNK 0.0939 84 H25 4.7041 3.3665 0.3245 H 1 UNK 0.0236 85 H26 6.3368 3.9141 0.6203 H 1 UNK 0.0236 86 H27 5.4353 3.1267 1.8932 H 1 UNK 0.0236 87 H28 1.6761 2.6760 1.3194 H 1 UNK 0.0282 88 H29 0.0239 2.1793 1.5920 H 1 UNK 0.0282 89 H30 12.5092 -0.3734 -0.8579 H 1 UNK 0.0702 90 H31 12.2824 -1.2312 2.0373 H 1 UNK 0.0879 91 H32 6.9422 -3.3558 -1.1901 H 1 UNK 0.0489 92 H33 12.7397 -3.4813 1.2732 H 1 UNK 0.0346 93 H34 12.8764 -2.9344 -0.3792 H 1 UNK 0.0346 94 H35 2.7274 -3.2096 -2.7845 H 1 UNK 0.0231 95 H36 2.6280 -4.8835 -2.2934 H 1 UNK 0.0231 96 H37 4.1315 -4.0101 -2.1205 H 1 UNK 0.0231 97 H38 5.8487 -0.3245 -1.5443 H 1 UNK 0.0237 98 H39 6.2941 -1.8043 -2.3598 H 1 UNK 0.0237 99 H40 6.9026 -0.2714 -2.9370 H 1 UNK 0.0237 100 H41 10.3847 -2.7918 1.3271 H 1 UNK 0.0596 101 H42 -0.7210 3.6587 -0.2412 H 1 UNK 0.0327 102 H43 0.9307 4.1581 -0.5090 H 1 UNK 0.0327 103 H44 7.4694 -3.9909 1.7132 H 1 UNK 0.0242 104 H45 8.5834 -4.2683 0.3959 H 1 UNK 0.0242 105 H46 7.0827 -5.1599 0.4734 H 1 UNK 0.0242 106 H47 9.3325 3.8627 0.5789 H 1 UNK 0.0524 107 H48 9.1940 2.1378 0.8209 H 1 UNK 0.0524 108 H49 7.7551 3.1228 0.7107 H 1 UNK 0.0524 109 H50 11.0557 -4.4529 -1.1197 H 1 UNK 0.0255 110 H51 9.5144 -4.4553 -0.2967 H 1 UNK 0.0255 111 H52 10.9368 -5.0700 0.5107 H 1 UNK 0.0255 112 H53 -0.5682 4.5289 2.0915 H 1 UNK 0.1031 113 H54 1.0429 5.1085 1.7411 H 1 UNK 0.1031 114 H55 14.6091 -2.9764 1.9621 H 1 UNK 0.0778 115 H56 14.2439 -1.7454 3.1472 H 1 UNK 0.0778 116 H57 15.7768 -1.7236 2.3088 H 1 UNK 0.0778 117 H58 14.7379 -2.3561 -0.4001 H 1 UNK 0.0778 118 H59 15.8832 -1.1003 0.0051 H 1 UNK 0.0778 119 H60 14.4225 -0.7022 -0.8671 H 1 UNK 0.0778 120 H61 -2.5692 5.7109 0.9669 H 1 UNK 0.1399 121 H62 1.3092 7.1392 0.2159 H 1 UNK 0.1598 122 H63 -4.4274 6.8167 0.4277 H 1 UNK 0.0625 123 H64 -2.1127 9.9633 -1.1287 H 1 UNK 0.0836 124 H65 -6.4412 8.0608 -0.1665 H 1 UNK 0.0633 125 H66 -6.2255 10.2358 -1.2317 H 1 UNK 0.0829 @BOND 1 17 1 1 2 26 1 1 3 19 2 1 4 2 41 1 5 4 46 1 6 32 5 1 7 5 43 1 8 22 6 2 9 26 7 2 10 37 9 2 11 41 10 2 12 11 26 am 13 27 11 1 14 12 49 1 15 12 50 1 16 13 48 1 17 51 13 ar 18 13 52 ar 19 14 52 ar 20 53 14 ar 21 56 15 ar 22 15 58 ar 23 11 16 1 24 16 17 1 25 16 18 1 26 17 19 1 27 17 25 1 28 18 22 1 29 18 28 1 30 19 29 1 31 20 4 1 32 23 20 1 33 20 24 1 34 20 31 1 35 22 21 1 36 21 23 1 37 21 33 1 38 24 3 1 39 24 30 1 40 34 27 1 41 29 40 1 42 37 30 1 43 30 42 1 44 3 32 1 45 32 35 1 46 44 34 1 47 35 8 1 48 35 36 1 49 36 12 1 50 36 39 1 51 38 37 1 52 41 38 1 53 38 45 1 54 43 39 1 55 43 47 1 56 48 44 1 57 53 51 ar 58 54 53 1 59 54 55 ar 60 54 56 ar 61 55 57 ar 62 57 58 ar 63 8 59 1 64 12 60 1 65 14 61 1 66 16 62 1 67 18 63 1 68 19 64 1 69 21 65 1 70 23 66 1 71 23 67 1 72 24 68 1 73 25 69 1 74 25 70 1 75 25 71 1 76 27 72 1 77 27 73 1 78 28 74 1 79 28 75 1 80 28 76 1 81 29 77 1 82 29 78 1 83 30 79 1 84 31 80 1 85 31 81 1 86 31 82 1 87 32 83 1 88 33 84 1 89 33 85 1 90 33 86 1 91 34 87 1 92 34 88 1 93 35 89 1 94 36 90 1 95 38 91 1 96 39 92 1 97 39 93 1 98 40 94 1 99 40 95 1 100 40 96 1 101 42 97 1 102 42 98 1 103 42 99 1 104 43 100 1 105 44 101 1 106 44 102 1 107 45 103 1 108 45 104 1 109 45 105 1 110 46 106 1 111 46 107 1 112 46 108 1 113 47 109 1 114 47 110 1 115 47 111 1 116 48 112 1 117 48 113 1 118 49 114 1 119 49 115 1 120 49 116 1 121 50 117 1 122 50 118 1 123 50 119 1 124 51 120 1 125 52 121 1 126 55 122 1 127 56 123 1 128 57 124 1 129 58 125 1