23641054 -OEChem-04232404023D 60 64 0 1 0 0 0 0 0999 V2000 3.3163 -5.3165 0.5611 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 -3.4667 1.4381 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 2.3596 1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 0.6677 -0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 2.5573 0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -1.6622 -1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 0.3110 -1.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 1.4818 0.8538 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 0.3383 -0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 1.7135 -1.1684 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8962 2.1944 -0.6837 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9194 1.2725 -1.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1316 -0.0178 -1.7838 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2224 2.0202 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 2.4182 -2.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 1.1075 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 1.6117 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -0.4837 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -1.3126 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 1.3015 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 3.8068 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 -0.0773 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -2.0503 -1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -1.7688 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 -0.1883 2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 1.8174 3.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 2.0872 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -3.2442 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -2.9627 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -1.4135 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5086 0.8539 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -3.7003 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -1.8182 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 0.4493 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9329 -0.8867 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 3.2463 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 1.7620 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -0.1056 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 1.8480 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 2.4818 -3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 4.3893 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 4.3577 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 3.7820 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -1.7032 -2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 -1.2015 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -0.7673 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 -0.6202 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 -0.3486 3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 1.2339 3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 2.8906 3.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 1.7005 4.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 1.6886 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 3.1388 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 2.0632 2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 -3.8064 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 -3.2990 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 -2.1521 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.8950 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5290 1.1729 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 -1.1880 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 24 29 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 32 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 34 2 0 0 0 0 31 58 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 23641054 > 0.8 > 1 7 3 6 2 8 4 5 > 38 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.18 20 0.3 22 0.12 23 -0.15 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 0.18 34 -0.15 35 -0.15 4 -0.57 44 0.15 45 0.15 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.66 8 -0.42 9 -0.24 > 4.6 > 12 1 1 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 20 25 26 27 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 17 18 rings 5 8 11 12 14 16 rings 6 19 23 24 28 29 32 rings 6 22 30 31 33 34 35 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0168BBDE00000001 > 131.3953 > 61.599 > 10165383 225 18200883984442560468 10794284 68 16964646114325942976 11578080 2 18120090585569586804 11796584 16 17313111903807477347 12156800 1 15794298273889108250 12293681 25 18115848738449371541 12422481 6 18340470232050957458 12633257 1 17843948463227680496 12788726 201 17603305921384692973 13140716 1 18125437768001794845 14178342 30 18054786462468763799 14725015 67 18044941165235279075 15420108 30 17632285834882330206 15475509 84 17843412773457911425 15664445 248 17822869665597720285 15775530 1 18193819471224448949 1813 80 17749395888362777517 18681886 176 17974869550372254125 19315092 285 17988915687548979267 1979834 28 18339087106874686075 20028762 73 17908430499734456295 20691752 17 18195514007995601804 20739085 24 18117001198265842909 20764821 26 17472712798080193259 20775530 9 18266187132042098463 21033648 29 18131356332405862777 21421861 104 18040439862829173753 22182313 1 18263630780434561205 23419403 2 18126270948697087484 23559900 14 18335428924404219231 24893989 43 16088171416803286907 25222932 49 16807303646400362587 35225 105 17405654567406454210 392239 28 17703229653921947497 469060 322 18122316216030759077 5104073 3 18130244687811733883 5265222 85 18339919446452726832 58260988 521 18411415159624920258 6823239 73 18334868194469251131 7288768 16 16984031478959035224 > 689.68 9.87 5.33 2.51 13.69 5.37 0.8 6.09 5.81 -3.55 -0.2 -2.04 -1.59 3.46 > 1506.181 > 385.8 > 2 5 10 $$$$