20509039 -OEChem-05112416063D 61 62 0 0 0 0 0 0 0999 V2000 -2.1042 3.0317 -0.0423 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 2.9052 0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 3.9132 0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 3.2837 -1.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.0941 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -1.1806 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 -0.2861 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 -0.9712 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 1.2234 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -2.6137 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 0.3243 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 0.8051 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -1.6378 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -2.1354 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 1.4155 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 0.6239 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 2.3099 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 2.1006 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -3.3521 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 -3.3747 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 0.5285 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -2.4385 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -2.4562 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -2.1615 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -2.1817 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 1.1984 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 1.2203 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -3.0997 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -1.6955 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -3.1159 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -0.3843 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 3.3462 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 2.9659 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -4.0194 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -2.6726 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 -4.0689 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 -2.7106 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -4.0238 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 -4.1119 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 0.7251 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 1.3370 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -0.2599 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -2.0416 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -2.2120 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -3.5282 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 -2.0715 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -3.5446 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 -2.2366 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 -3.1615 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -1.9685 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 -1.4771 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -3.1041 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 -2.2330 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3803 -1.3760 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 2.2838 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 0.7454 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9971 0.9934 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 2.3064 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 1.0181 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 0.7810 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 3.7025 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 15 1 0 0 0 0 2 61 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 29 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 30 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 M END > 20509039 > 0.8 > 4 2 3 1 > 20 1 1.49 10 0.14 11 -0.14 12 -0.14 13 0.14 14 0.14 15 -0.01 16 0.14 17 -0.15 18 -0.15 2 -0.68 21 0.14 3 -0.65 32 0.15 33 0.15 4 -0.65 6 -0.14 61 0.5 7 -0.14 8 -0.14 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 10 19 20 hydrophobe 3 13 22 23 hydrophobe 3 14 24 25 hydrophobe 3 16 26 27 hydrophobe 4 1 2 3 4 anion 6 5 6 8 9 11 15 rings 6 5 7 9 12 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0138F16F00000004 > 246.8711 > 50.833 > 10006869 2 18338238155433892667 10319926 262 18198600277838976072 10411042 1 17618223249210559622 104564 63 18411421747318644918 10616163 171 18411141341751971669 10670039 82 18335713779815831764 10906281 52 18265628760307003943 10930396 42 17473496659649741424 10967382 1 18338797818930067589 1100329 8 17977101258661003818 11513181 2 18131070394378007127 12553582 1 18194686088239685450 12788726 201 18264210386635029288 13140716 1 18265894649100774258 138480 1 16753814157902748313 13911987 19 18044375165147832526 14178342 30 18410284796978408352 14223421 5 18412546478962753958 14363568 33 16749620126833410968 14787075 74 17608093383547466067 14790565 3 18193575568727430453 14955137 171 17832728020170431835 15042514 8 18264771145701552922 16752209 62 18337382846481495800 16945 1 18266741470554254150 19591789 44 18122066669566704019 20510252 161 18342176699851303600 20600515 1 17698461136137398993 20739085 24 17689180918908446400 20905425 154 18413392029549084982 21197605 99 18267878194738590649 22113638 7 17908698776028064383 22182313 1 18342466915371246254 2334 1 18410573955324121870 23402539 116 18198898295895365551 23558518 356 18335144154612748251 23559900 14 18055633911599327286 23566358 2 18341050713992062364 2748010 2 18339646629169579966 283562 15 18339076089882268177 3178227 256 17975141156411177091 34934 24 18411694400754516807 350125 39 18337959965537216912 352729 6 18196648488898876729 463206 1 17907289202438098039 469060 322 18191045558306897945 5104073 3 18410570670133070792 5265222 85 18270120258146199964 5939293 188 17114660718653841459 59755656 215 18412547600017868381 6004065 56 17623552547535980863 9709674 26 18341613655350306550 > 541.89 7.35 4.9 1.18 5.22 1.43 -0.04 1.43 0.04 -3.14 0.05 0.1 -0.52 0 > 1150.536 > 309.1 > 2 5 10 $$$$