53438766 -OEChem-04262400483D 46 47 0 0 0 0 0 0 0999 V2000 3.5799 -0.9347 0.7445 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -2.0832 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 -0.6160 0.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -1.3448 1.9083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -0.4379 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 0.7162 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 -1.5971 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 0.8309 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 0.5449 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -0.5244 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 -2.7338 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 1.7186 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 1.6947 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 1.7882 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 0.4752 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 -3.8977 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 1.7729 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 2.7876 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 1.5469 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 2.7010 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -5.0034 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 2.5959 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 -1.9837 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -1.3213 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 -0.1332 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 1.3101 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 -1.4636 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -3.0960 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 -2.3508 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 2.7072 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 1.2732 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 2.6875 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5865 -3.5418 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 -4.3053 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 0.7638 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 2.2191 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 3.6995 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6587 1.5221 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 3.5352 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 -4.6344 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -5.8256 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 -5.4032 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5182 2.1553 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7932 2.6394 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3254 3.6209 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -2.3849 -0.5959 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 46 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 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 M END > 53438766 > 0.8 > 1 14 30 18 17 26 23 16 32 2 29 24 27 10 9 20 21 8 22 4 28 31 25 19 3 11 12 6 5 7 13 15 > 20 1 1.49 10 -0.15 14 -0.15 15 -0.01 18 -0.15 19 -0.15 2 -0.68 20 -0.15 27 0.15 3 -0.65 32 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 46 0.5 5 -0.14 6 -0.14 7 0.14 8 0.14 > 7 > 8 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 9 10 12 14 rings 6 9 12 15 18 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032F692E00000001 > 43.2805 > 40.678 > 10616163 171 18266461095094426854 1100329 8 18407757032250959184 11578080 2 17915451903389366088 12293681 160 16533434180798489333 12553582 1 18043234765937468978 12715332 25 18336261254242312705 12788726 201 18127688443188254263 13140716 1 18333731342569623832 13540713 5 18189052169590462676 14022347 108 18045232548379092890 14178342 30 18193543696001759472 14790565 3 18192158088044351260 15099037 8 18264199390959575634 15442244 35 18334853943878272852 15475509 8 17910698478673549820 16728300 4 16956456457347361474 16945 1 18187632579830599036 17492 89 18264485272963654770 19141452 34 18410852136192895810 19319366 153 17459764631249823754 19591789 44 17832987148347580478 20028762 73 18270959034614245407 20739085 24 17905618696213810937 21033648 29 18126825132548807865 21267235 1 17970351421735054016 21421861 104 18191598659689572115 21478907 32 18121494919827089295 21501502 16 18262235650528869124 23184049 59 18261394390736686497 23558518 356 18117842320122874467 23559900 14 18342455950683781556 23598288 3 18128816520094708175 23622692 118 18193263312099495374 25147074 1 18115305712749320636 283562 15 17615974747493693549 2871803 45 17757829309766518934 335352 9 18335139743860729220 34934 24 18334859433247546780 38695281 34 18267017255326700989 46194498 28 16235025565326503703 465052 167 17750813064182300321 5104073 3 18333731350933049960 53777708 50 18263924513231771940 7164475 11 18121494915093888895 7832392 63 18335985354307472460 > 438.99 9.17 5.03 1.14 3.25 6.21 0.25 -4 3.01 5.86 -1.46 -0.05 0.05 -3 > 903.335 > 254 > 2 5 10 $$$$