1104826 -OEChem-05072412023D 37 39 0 0 0 0 0 0 0999 V2000 -7.9579 0.3674 -0.2901 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 -1.9623 -0.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 1.3146 1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 0.9155 -1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 0.2693 -1.9328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 0.0702 0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 1.0250 0.8334 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -0.5659 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -0.9629 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 0.1380 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 0.7083 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -1.2708 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.9114 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 -0.1542 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9957 -0.8711 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 1.2164 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2496 -1.3372 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 0.1768 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -1.0062 1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 -0.8029 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 1.2848 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -0.2492 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 0.2750 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 2.3328 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 1.8467 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -2.2038 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -1.7406 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 2.0259 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -1.9281 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 -1.3378 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3654 0.0042 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9144 -1.5972 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9031 2.1313 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 -0.0529 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9205 2.6231 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 2.7053 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2573 2.7797 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 31 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 1104826 > 0.6 > 1 4 3 2 > 34 1 -0.11 10 0.12 11 0.62 12 -0.18 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 0.28 25 0.37 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 0.45 4 -0.36 5 -0.53 6 -0.18 7 -0.43 8 0.03 9 0.62 > 3.4 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 7 8 9 11 rings 6 10 15 16 20 21 23 rings 6 13 14 17 18 19 22 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 11 > 0010DBBA00000001 > 88.7303 > 45.671 > 10554248 39 18265601088487071719 10688039 33 16153423922353207780 10906281 52 18271822206770604091 12236239 1 18333730221356416511 12390115 104 17059506123724522657 12516196 113 16773792593881177761 12596602 18 17821449058457400539 12788726 201 18131076991458037200 13167372 99 17822289029200867949 13533116 47 17167857518284283826 14170010 4 16486968510080722705 14251764 18 18411698795065060963 14528608 73 18341614840972406492 14573314 32 15985106288452778059 15048467 5 18260550038868036341 15183329 4 18272373075033931473 15348495 7 14779562209249658637 15788980 27 15574716889316578715 1601671 61 18202563951608309882 17844677 252 17023180470744052975 20157964 124 17457783384020195418 20281389 69 17894347766032237101 20511986 3 18260818332606024238 20645477 70 13614525151972815292 21033648 29 15719662230172453743 21033650 10 18124622815158411836 21150785 3 18410011061711729757 21267235 1 17918275377315919243 21344244 78 18116412784163097208 221357 26 14692573204293615010 2215653 11 16415480449901499237 22224240 67 16008749122130535011 2303208 19 15913048750407836527 23522609 53 18269576995353050297 23536379 177 17458059335927439379 23559900 14 17131825525350793681 23569914 2 16593038456505012741 23569943 247 16126991594092063767 300161 21 17894912940388333811 3004659 81 18202002148432755960 3411729 13 12325113624016703630 3472631 163 18340212989754432540 34797466 226 15769769178141679384 350125 39 18272649039831378137 3545911 37 17418089906630751107 397830 11 16009612285470632001 4073 2 17241053200929613099 4325135 7 18412263926017953980 4340502 62 17167865257214224379 46194498 28 14908183049824247608 474 4 17750241464549795092 5104073 3 17458624575230318498 542803 24 18335138687135107218 59755656 215 16988844960734988607 7495541 125 18260268581324389433 > 466.41 17.9 1.61 1.29 16.53 0.38 -0.02 4.8 1.58 -1.58 0.12 -1.32 0.02 -2.1 > 1006.414 > 262.7 > 2 5 10 $$$$