25227385 -OEChem-04252406393D 45 48 0 1 0 0 0 0 0999 V2000 0.8187 0.7971 2.5289 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 4.1442 -1.4266 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1342 -0.0820 0.5643 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -4.5154 0.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 1.0881 -0.4457 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 1.2199 0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 0.0489 -1.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0724 -0.2523 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 0.4686 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 -1.1593 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 1.7654 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 0.3258 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 -1.6505 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.7960 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 1.7147 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 2.5167 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -2.7785 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -2.9239 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 -0.4866 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 1.0005 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -3.4152 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 3.2170 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 2.4151 1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2694 -0.6244 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 0.8628 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 3.1662 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8291 0.0504 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -5.1173 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 0.4253 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -1.3184 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 0.2287 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -1.1645 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -1.4524 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 2.5648 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -3.1563 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 -3.3714 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 -1.0233 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 1.6387 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 2.3858 2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8932 -1.2554 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 1.3876 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 3.7069 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2441 -5.9775 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 -5.5023 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -4.4365 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 23 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 25227385 > 0.8 > 1 10 12 11 9 3 7 5 8 6 2 4 > 39 1 -0.18 10 -0.14 11 0.1 12 0.09 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.08 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.28 3 -0.19 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.43 6 -0.49 7 0.51 8 0.06 9 0.3 > 4.6 > 6 1 4 acceptor 1 6 acceptor 5 5 6 7 8 9 rings 6 10 13 14 17 18 21 rings 6 11 15 16 22 23 26 rings 6 12 19 20 24 25 27 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0180F07900000001 > 104.0279 > 30.449 > 10305334 12 16194749191600815786 10721379 63 18341347599433016572 107951 10 18052830422946074212 11578080 2 18194709135630464419 11763715 3 17688896145871229614 12107183 9 17910122317959895305 12156800 1 16445338904067585538 12160290 23 17331932420001151444 12597179 24 18189059865849824674 12788726 201 16534796947676406591 13004483 165 17472989397861912344 13140716 1 18268419304118536614 133893 2 18054191458957680038 13533116 47 18341897386071103235 13540713 5 17917414459379380447 13955234 65 18410014342544446033 14739800 52 17274812580511418065 14787075 74 18338246959863797758 14955137 171 17703232810849731470 15238133 3 16056331510082741219 15475509 35 18261408710922731187 15775530 1 18116979010512336317 15927050 60 18269278035200376814 16090146 7 17543029796427642566 1813 80 18056480543245727199 18681886 176 17060347305268576452 18785283 64 18335414677897361088 20567600 347 18270394039417386818 20600515 1 17479741520032269052 21120745 212 17551251570839589326 21344244 78 17488453088672812731 21421861 104 18272933782623898097 21796203 349 17979106832242401171 22956985 138 18263910090900916930 23366157 5 18410292488721172164 23419403 2 17827683306498148754 23559900 14 18116146680621137277 249999 5 18411700997465379443 25147074 1 17774707745571812751 32027 91 18189889830506681811 3411729 13 18202565094201758697 3552219 110 17773035251190365066 3759504 43 17979076312262480028 376196 1 15551043471741613280 394222 165 17988645232755995939 4015057 19 14638572778345622966 4058900 60 18266475358781309652 4073 2 18264779925490197795 458136 41 18338231669168164101 469060 322 17765164873416669290 474 4 18339926047010346021 5104073 3 18130801036495080891 513532 50 17676490540673282827 563151 40 18124607636664743622 58260988 587 18335433399285452761 5895379 119 16270263457044229241 6786 2 18192716867758127042 79837 15 17906728455591512794 9841814 1 18271249296382042991 > 556.86 10.35 5.73 1.88 21.85 6.42 0.52 -5.04 0.66 -12.53 1.33 -1.14 -0.18 -1.12 > 1210.38 > 307.4 > 2 5 10 $$$$