20923745 -OEChem-04252405533D 45 47 0 0 0 0 0 0 0999 V2000 9.6120 0.9721 -2.0314 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 3.2763 0.1088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2515 -2.1390 -1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -0.0450 -0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 1.5949 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -0.7737 1.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -0.3297 -0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 -0.4321 0.9729 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 -1.8513 0.5831 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -1.5344 0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 1.4490 1.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 -0.8203 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 0.2601 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 -0.2447 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 -0.3840 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 0.0368 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 0.4257 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6578 -0.8784 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 -0.1097 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 1.3162 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9761 -0.5035 -1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5306 1.6911 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 0.3251 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 -0.2220 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 0.7812 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7911 0.6475 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0972 0.1003 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0285 0.5352 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 -3.1438 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -1.8551 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -0.1890 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -1.2780 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 -0.7402 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 2.0741 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 1.6576 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 2.2107 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6688 -1.2068 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 0.4380 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -0.5595 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4424 1.0594 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7215 0.9850 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0535 0.0073 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 -2.8773 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 -4.0805 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4609 -3.2922 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 20923745 > 1 > 1 12 96 76 61 86 17 27 43 128 77 124 102 85 97 115 10 36 79 112 19 55 92 74 134 47 50 32 114 130 30 38 111 84 26 83 91 100 132 67 21 59 133 25 73 103 89 95 113 119 23 24 63 60 109 28 71 66 88 78 29 122 56 129 105 99 81 108 80 127 45 13 53 118 11 40 54 18 125 104 106 90 68 136 9 6 72 15 121 42 57 98 75 94 101 46 33 93 22 58 135 41 34 48 82 126 3 62 65 120 39 110 116 5 107 87 70 31 64 4 20 8 131 16 137 2 51 14 52 123 37 44 117 69 49 7 35 > 40 1 -0.11 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.12 17 0.72 18 0.08 19 0.12 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 0.28 3 -0.36 32 0.37 33 0.37 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.31 7 -0.55 8 -0.55 9 -0.42 > 8 > 11 1 1 hydrophobe 1 11 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 16 18 20 21 22 25 rings 6 19 23 24 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013F456100000001 > 82.9296 > 55.821 > 10 15 11963398435650679182 10054150 59 16969986450376229663 10533779 47 13479408315403923016 11200772 48 18342174501055440207 11315181 36 17967249798438865659 11456790 92 14851595584547591172 12082328 90 18409164415993712903 13540713 4 17913479418363040258 13540713 5 17912931573772662722 13668630 136 16057165004162887806 13673619 4 15052015654589306210 13685833 64 14836405839740804514 13885169 127 14764353712932526851 14294032 229 18263076626337206917 14856354 85 18411416237809567103 150020 25 17561081410828874236 15064981 194 17678198168304624780 15183329 4 18409167710038319784 15198563 99 17203052880863033480 15419008 91 17560497565490807000 15461852 350 18410015468111039022 15690457 1 12391510867801413876 1577012 14 18113617885286296106 1754911 235 18334861628313283212 1768 4 16226054391808469804 1818759 1 12607413191862118684 18335252 114 17675920998166796468 18681886 176 18271513282541678537 195137 175 18114183029567280484 20157964 124 17168141209796506514 2026 5 15554449587018012373 21033648 29 15575278826528143124 21298829 104 17967537852688802412 22224240 67 13912324585862604352 22288116 15 18335422421349492383 23522609 53 18189620449677738337 23559900 14 18058429029181310785 23576562 1 18264488571086536364 2838139 119 17095240328140107828 3092352 35 17967248693604207755 3633792 109 18261116223855348346 3711267 37 17023192600017021524 4073 2 18041000614113456683 4093350 32 13551460455060180096 4107672 100 18343863338067180343 445580 37 18271806792201745377 5219985 9 12247677180081988050 5470011 282 17203613701371900924 5758199 1 17749388152488068611 58902169 19 18113335340963163902 59682541 35 14201403776606856197 6201320 82 17823696353014936789 636775 72 14635137981708969287 999808 66 15985109634290499358 > 557.12 30.06 2.18 1.56 33.23 0.01 0.13 -11.75 15.78 -6.08 0.14 1.8 -0.11 -3.16 > 1175.363 > 319.6 > 2 5 10 $$$$