125516 -OEChem-04202400283D 48 49 0 1 0 0 0 0 0999 V2000 3.0795 1.5945 -0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -1.5737 -0.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 1.9456 0.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7067 -1.9788 0.8161 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 0.3680 1.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 -0.3971 1.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -0.3523 -0.3331 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 0.3578 -0.3298 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 0.2890 -0.4248 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6324 -0.2984 -0.4257 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5916 -0.8317 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6018 0.8140 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 -2.0773 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9679 2.0622 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4548 -1.8072 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 1.8114 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 0.3646 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 -0.3445 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 -0.4634 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 0.4994 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 0.4262 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -0.3835 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 0.8408 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 -0.8657 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 1.1009 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5833 -1.1035 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 -0.9289 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6148 -0.6843 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6326 0.9201 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6225 0.6512 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2013 -2.1578 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 -3.0005 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2254 2.1305 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2938 2.9858 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 -2.1489 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 -2.2733 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 2.1657 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8833 2.2780 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 -1.1198 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 -1.0838 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 1.1268 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 1.1480 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 1.0877 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 1.0752 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -1.0565 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -1.0216 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9504 2.3227 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9193 -2.3661 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 47 1 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 125516 > 1 > 1 12 38 11 107 37 48 16 8 62 79 17 39 14 98 118 77 112 45 108 92 50 7 34 102 64 114 28 61 90 57 85 67 58 4 15 71 24 6 20 83 13 87 26 97 27 120 59 76 82 111 73 75 119 103 63 88 110 72 105 81 84 93 68 47 21 25 44 95 31 78 40 29 51 94 22 69 65 23 117 55 9 54 115 19 89 101 35 109 3 33 113 18 49 5 56 96 46 104 74 66 36 30 80 106 41 91 121 116 10 70 52 32 86 100 60 2 53 42 43 99 > 20 1 -0.57 10 0.36 15 0.3 16 0.3 17 0.57 18 0.57 19 0.06 2 -0.57 20 0.06 23 0.66 24 0.66 3 -0.65 4 -0.65 47 0.5 48 0.5 5 -0.57 6 -0.57 7 -0.66 8 -0.66 9 0.36 > 11 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 23 anion 3 4 6 24 anion 4 19 20 21 22 hydrophobe 5 7 9 11 13 15 rings 5 8 10 12 14 16 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0001EA4C00000001 > 44.3413 > 55.936 > 10 15 18335979848201434616 10299344 5 15719393923291152440 10638233 991 15697993063296249849 11315181 36 17894916239767164677 12091667 2 18343582932879769413 12166972 35 18409173228855465725 125118 31 18201719526942636808 12516196 113 18342175574490672500 12596602 18 18411138017457737153 13167372 99 16559039268082636632 13533116 47 17704073959115708582 14251764 18 17458064893578138740 14341114 176 18342459240275049244 14933364 13 18412826876076928724 15183329 4 18410575046008373309 15348495 7 18338797930520018457 15352257 5 15647055958056729424 15419008 91 18114445825673764333 17093844 174 18186799180598233629 17844677 252 18335148600468447781 20281389 69 18273777142333588013 21130935 74 18410856538260567922 220451 1 17418373614547351070 23081809 10 14979958047165387535 23536379 177 18410855434363645909 23559900 14 18270953635439615801 3004659 81 17967536770525556540 328310 630 15984823778774227193 3383291 50 17822297937469800027 4073 2 18260550069471319226 5104073 3 18338798896887660208 59755656 215 18339646633628383302 > 448.73 24.01 1.89 1.12 0.04 0.02 -0.57 0.09 -3.75 -0.02 -0.12 0.02 0.01 2.24 > 921.511 > 258.3 > 2 5 10 $$$$