23287618 -OEChem-04252407413D 38 40 0 0 0 0 0 0 0999 V2000 0.8340 -0.8612 -0.9298 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9502 -2.1059 0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 2.0483 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 1.2468 -0.4729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 1.6057 -0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 -2.5258 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 0.3949 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 2.6570 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 0.8217 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -0.2524 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 0.2020 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -0.1949 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 -1.2135 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -1.0927 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 -0.6383 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 -1.2857 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 1.2293 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 3.3941 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 -0.5407 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -1.8795 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -2.8262 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 4.0752 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9280 -2.2585 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 3.0851 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 2.7986 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 -0.1060 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.6908 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -1.5930 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -0.7452 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 3.3999 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 0.2185 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 -2.1705 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 -3.8860 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 4.1197 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 4.6005 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6928 -2.9435 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5009 -2.7219 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 -1.3105 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 21 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 18 22 2 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 23287618 > 0.8 > 1 8 37 30 10 38 3 39 14 32 23 33 31 24 16 42 13 22 20 40 15 25 36 9 7 18 41 27 6 5 19 21 29 4 26 34 17 12 28 35 11 2 43 > 33 1 -0.24 10 -0.15 11 -0.15 12 0.09 13 0.41 14 -0.15 15 -0.15 16 0.08 17 0.69 18 -0.29 19 -0.15 2 -0.36 20 -0.15 21 0.16 22 -0.3 23 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.52 5 -0.66 6 -0.62 7 0.1 8 0.51 9 0.64 > 5 > 8 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 5 donor 1 6 acceptor 6 1 5 9 12 13 17 rings 6 6 12 13 19 20 21 rings 6 7 10 11 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0163574200000001 > 94.5017 > 40.616 > 10366900 7 18262249888651436482 1100329 8 16965756049195683794 11578080 2 17130114612476002777 11796584 16 17168416194724302459 12363563 72 18334303054024363063 12596602 18 17274546545520253419 12633257 1 18127426561140191776 13004483 165 18413385436884918771 13083527 12 18410855473371779510 13134695 92 18268709596832333501 13140716 1 18341053999652995585 13533116 47 18341613771488795715 13544653 18 18333736844422483045 13583140 156 14116962301257951892 13911987 19 17829065538554338076 13955234 65 17765156464371246337 14178342 30 18195240010751995560 14790565 3 17543074932060381524 14866123 147 18050005494027010123 15352361 1 18335138691477917571 15927050 60 17117201140349524212 17492 89 18339358557360986078 17980427 23 12895066358531122667 200 152 18412258445792749407 20261772 1 18201996646980706590 20645477 70 18260543459221069478 20832881 197 18334577975751093563 21033650 10 14852157357009508670 21250096 35 18337674217205391659 21279426 13 18187072941792491111 21285901 2 17677039261331565383 21478907 32 18409730638796505529 221490 88 18336263453787658438 23558518 356 18262248711477268320 23559900 14 18259976064034493276 23598288 3 18200595782866562917 3004659 81 17967527986805849766 312423 11 18336838506864214796 314194 84 18266179629092830847 3380486 145 17972335163380280083 3421961 26 18339078323534417257 46194498 28 17314786515534676903 463206 1 18264207087831672643 5104073 3 18124021348776920858 5283173 99 18114168693372641765 5309563 4 18412263960509879191 5486654 36 18117850888999368218 5924683 9 18267862787556620066 59554788 248 17774996843909745532 59755656 520 17972870368525808645 7808743 9 10375569509134960966 79837 15 17552366475198105329 9709674 26 18195807367014944990 > 450.5 10.56 3.99 1.05 0.78 3.35 -0.07 -10.1 -0.99 1.46 -0.92 0.69 0.08 -0.56 > 962.266 > 251.6 > 2 5 10 $$$$