53383162 -OEChem-05102421213D 54 58 0 1 0 0 0 0 0999 V2000 1.1225 0.5100 -2.9457 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 -0.6513 1.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 1.4906 0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 2.5735 1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 -0.7376 -0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -1.6020 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 -0.9634 0.5936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -0.6230 -0.8188 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6534 -2.0004 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 0.7457 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 -0.9594 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 0.3854 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 -2.0813 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 0.1959 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -3.1620 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 1.2413 -2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 1.5141 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 -3.3159 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -1.9911 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 1.3628 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -4.3856 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 -4.4636 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 2.5052 -2.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 2.7781 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 -0.9085 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 3.2736 -2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 1.4729 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 0.0500 1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 -0.8613 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3527 2.8389 1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 3.4661 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 1.0556 2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6088 0.1442 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4758 1.1027 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 -1.3072 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -3.1754 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -1.7868 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 1.1885 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 -3.3866 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 -2.9012 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 -2.2552 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -5.2781 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 -5.4142 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 2.8908 -3.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 3.3775 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 4.2579 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 0.6734 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 0.0246 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7655 -1.6010 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 3.3076 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 4.4875 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 1.8019 2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4574 0.1814 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2209 1.8857 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 20 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 27 2 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 32 1 0 0 0 0 28 48 1 0 0 0 0 29 33 2 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 34 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > 53383162 > 1 > 1 150 88 133 68 148 87 113 147 83 104 76 48 153 19 8 119 134 58 21 10 75 115 139 108 13 61 56 84 43 77 81 127 106 116 15 120 50 51 55 151 132 44 111 101 72 145 73 99 107 126 144 96 86 52 23 105 152 82 60 143 69 47 93 138 122 70 103 155 65 146 100 34 94 92 125 135 42 129 39 74 20 46 137 63 54 112 59 26 57 31 24 35 128 90 18 29 154 109 117 32 89 98 7 53 97 149 114 38 102 66 71 17 78 95 33 40 136 4 121 12 130 67 14 80 142 79 85 5 91 41 140 16 123 156 118 45 22 36 62 49 9 11 28 124 131 64 25 110 27 141 3 37 30 6 2 > 51 1 -0.19 10 -0.14 11 0.57 12 0.63 13 0.18 14 0.53 15 -0.15 16 0.19 17 -0.15 18 -0.15 19 0.44 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 -0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.28 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 7 -0.63 8 0.5 9 0.12 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 4 20 27 30 31 rings 6 10 16 17 23 24 26 rings 6 25 28 29 32 33 34 rings 6 5 7 9 12 13 14 rings 6 9 13 15 18 21 22 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FFA00000001 > 95.5834 > 50.798 > 10165383 225 18339368552203116348 10906281 52 17750529522904008372 11297750 10 18044935671407325734 11991303 11 15195003920477755013 12293681 4 17331679046948303458 12422481 6 18113892805774063557 13540713 4 18116981192139009188 13757389 114 17690012540809360652 13965767 371 18336539516952894210 14415360 78 17769067362011197136 14790565 3 18054507177803911816 14840074 17 17970904694747700092 15420108 30 18270673306913490718 15775530 1 18118388571512597918 15840311 113 18341902832211019313 17913733 40 18271230694968244424 17980427 23 18044091487163699503 1813 80 17603594014931607319 18365409 1 17768243871163155183 19319366 153 17917985114171899328 1979834 28 18334584580698599065 20600515 1 17023463165512619827 20642791 268 18337396058006893229 20739085 24 18261398891909664863 21639891 77 17613713717964276426 21756936 100 17273406395539527264 22182313 1 18040989593057894231 229495 10 18200858609131677783 23559900 14 18188791490740222415 25223398 141 17244709953618614165 3493558 16 18200604600809059561 350125 39 18411139139167062706 4058900 60 18271254935900631538 44802255 64 15193043590240914332 5171179 24 18194116322458261819 552612 73 18336549300888485420 563151 74 18202275914011287761 56638632 10 17985533683860004577 613672 6 17603874403513811337 621550 34 18409160013477926974 6523845 18 18413109490011633796 7399639 24 18336252514337241194 9981440 41 17691352656637128408 > 659.88 12.22 4.99 2.38 14.46 2.92 -1.32 -3.27 10.11 -7.2 -1.23 0.36 -2.55 3.16 > 1471.557 > 347.3 > 2 5 10 $$$$