47825014 -OEChem-04232418343D 53 54 0 0 0 0 0 0 0999 V2000 -5.7497 2.7800 -0.1648 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -1.8244 1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 1.8968 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 0.0397 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 -1.3565 -0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 0.6430 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 -1.1145 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 0.3962 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -1.9188 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 0.8305 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -1.4069 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -1.4797 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.6755 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 -1.6273 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -0.2117 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 -0.3784 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 0.7312 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 1.9702 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 0.1925 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 3.0881 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9928 1.0790 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1510 -1.1753 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3000 0.5978 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4583 -1.6567 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5329 -0.7701 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 -1.3850 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 0.9550 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 0.6704 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -1.8459 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -2.9818 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.8978 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 0.6896 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 -1.5945 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 -1.9555 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8435 -1.0500 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6303 -2.0083 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 -2.4123 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 -0.7618 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 -0.8978 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1837 -0.6368 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.0188 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 1.0143 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 0.3676 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 1.7136 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 2.3292 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 1.6427 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3469 2.7721 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6879 3.3920 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9286 3.9633 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -1.9030 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 1.2751 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 -2.7216 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5507 -1.1450 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 35 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 47825014 > 1.2 > 1 66 58 36 99 45 18 120 122 55 80 104 123 27 71 84 20 113 69 60 33 54 114 4 79 101 81 37 117 53 106 107 115 42 25 86 92 116 57 30 43 64 14 91 121 12 105 119 6 103 82 52 7 50 88 63 16 41 95 49 85 38 56 77 15 65 21 98 35 59 67 93 34 89 19 87 3 94 51 83 96 72 75 97 61 44 5 102 9 118 76 46 100 24 26 48 39 22 90 112 31 109 70 62 68 17 13 2 10 29 73 74 111 28 40 8 23 32 11 110 47 108 78 > 25 1 -0.18 10 0.3 11 0.3 12 0.57 13 0.57 14 0.3 15 0.43 19 0.1 2 -0.57 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 35 0.37 4 -0.66 46 0.4 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.87 7 0.06 > 11.2 > 8 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 6 19 21 22 23 24 25 rings 6 4 7 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02D9C07600000001 > 49.6774 > 40.594 > 10 15 18412261757154525258 10835480 77 18341327782860295845 10939801 23 18411698815759584926 11315181 36 18202284694042720449 11719270 70 18342739594017947638 12236239 1 18260551078261067471 125118 31 18341049631977321264 12516196 113 18272653420228183665 12592606 108 8430326740493545336 13533116 47 17459185193185848770 13899415 154 17132113550611339392 14170010 4 18187367640646555788 14251732 16 18411699880905887776 14251764 18 18186239541268058039 1454969 45 18273214213923458246 14565420 104 18259979384661625954 14849402 71 18342740770691436704 15183329 4 13695872497698977754 15419008 91 18041265600188225293 15840311 113 18408044035673538836 16120349 18 18410569617249339244 17093844 174 18186520978544858089 20567600 234 18409163329762300676 21130935 74 18262238824267634299 21521721 280 18131634495445693634 22224240 67 18333448746643618906 23559900 14 18413102875761783857 24771293 8 18260832605115171636 28498 318 8646777690047297602 3004659 81 18187369805246795287 3014965 18 8718830886286738088 34797466 226 17846505829301483772 4073 2 18333735732068729915 4214541 1 18337676318161830701 4340502 62 17603584115269776346 444735 82 18335423487124010684 4625314 4 18342177739634263710 504579 68 10447636956344571393 > 489.68 24.52 2.64 0.87 0.02 1.42 0.07 9.11 -3.87 -2.39 0.1 -0.81 -0.16 0.47 > 986.994 > 285.3 > 2 5 10 $$$$