46843860 -OEChem-04192417413D 52 55 0 1 0 0 0 0 0999 V2000 1.8332 0.0793 -1.3890 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 -1.0241 -1.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 -2.9443 1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -0.8090 1.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 -0.4374 -1.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -0.8794 -0.5805 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9491 -1.1283 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -1.3004 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 0.5969 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 -1.7197 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 1.1053 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -1.0734 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -0.2755 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 1.5096 2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 2.4944 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 -0.2970 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 -1.6384 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 -0.6512 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3172 0.3473 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 0.9130 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -0.0859 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 -1.4274 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 2.8866 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 3.3792 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 0.8934 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5041 -0.3058 -1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9814 1.8266 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5097 -0.0342 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 -1.8560 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -1.8466 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 -0.2294 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -0.8617 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -2.3794 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 1.1832 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 2.9049 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 0.1466 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -2.2496 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 0.1317 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 1.6972 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 0.5203 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0098 -1.8741 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 3.5724 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -0.7960 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 4.4500 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 1.6573 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8446 2.4431 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1451 2.1354 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 2.0740 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3988 0.5386 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7454 -1.0990 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3106 0.1541 -2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 -0.7723 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 10 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 20 2 0 0 0 0 14 23 1 0 0 0 0 14 34 1 0 0 0 0 15 24 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 38 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 52 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 46843860 > 0.8 > 2 114 78 120 105 20 15 112 26 121 103 80 68 55 107 93 64 41 97 101 31 115 28 108 69 33 53 52 39 87 73 58 44 77 106 109 92 49 23 75 96 82 43 21 116 100 79 111 88 57 54 102 119 90 94 81 99 47 51 74 113 83 104 65 59 27 85 84 11 95 46 67 66 72 91 37 4 18 118 98 13 12 16 70 86 61 3 50 17 110 71 42 60 19 48 35 34 24 63 122 56 5 117 76 30 32 6 36 89 29 38 45 7 25 40 9 14 8 10 62 1 22 > 38 1 -0.33 10 0.57 11 0.1 12 -0.14 13 -0.04 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.37 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 5 -0.87 52 0.15 6 0.41 7 0.06 8 0.44 9 0.12 > 5.8 > 9 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 19 27 28 hydrophobe 5 2 13 20 25 26 rings 6 12 16 17 18 21 22 rings 6 9 11 14 15 23 24 rings 7 1 4 6 7 9 10 11 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CAC7D400000002 > 94.0967 > 45.68 > 10 15 13479136787222849079 10165383 225 17458920300855931923 10483366 6 18040998427811247476 10670039 82 18186794756814016189 11115154 58 17918276433572465481 11135609 99 14189281707759634605 11497681 19 16199884869191803044 11607047 141 14491857262401894913 11963148 33 13542468626939510612 1200032 147 16588302740334423885 12293681 160 18335144185120384816 12788726 201 18339646629364850032 13690498 29 18197217156108767599 13911987 19 18262815041939158086 13947920 75 17987806206584119464 14068700 675 16200433572068659835 14931854 50 18335416829665745533 15183329 4 18342174449704821053 15439362 3 18052537956652901320 15849732 13 17701568184673504859 16992727 255 18262802843821068597 17492 54 18259706683374244098 17913733 40 11963385232974264109 18222031 100 17561081410628329834 18608769 82 17677060144006026651 18769570 83 15791733048704836212 20028762 73 11671776078838549516 20715895 44 17603589638465310974 21033648 29 17386571405072099236 21304304 249 13254795754738051125 21585482 310 13686014375835202797 21756936 100 14129345142896659985 21792961 116 18187093831859693938 22224240 67 11314310563950782941 22393880 68 18337666546151422235 23402539 116 18270700722348636978 23559900 14 17203035409330846995 2838139 119 16298382504667504630 3004659 81 17703781549162337423 3009799 131 18411140259968891252 340366 18 17845361293278511711 392239 28 11891631117299101013 427121 178 12107788488526875353 4340502 62 11818989669253639412 4353968 344 18127986218088015286 465052 167 12751235921780062170 508180 173 18343862195964939777 513532 50 18057867199322907449 54076057 255 18114732738869952493 5718773 13 14045733829561495389 6081469 158 17060341781850910764 7808743 9 16153423965645783943 > 558.38 15.1 2.66 2.13 8.18 1.84 -0.26 -0.22 14.68 -0.66 -1.16 0.43 -0.12 0.3 > 1191.606 > 310.7 > 2 5 10 $$$$