54687454 -OEChem-04262412003D 44 47 0 0 0 0 0 0 0999 V2000 -3.8657 0.9926 -0.7179 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 1.9760 1.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 -2.6123 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -1.4860 1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -1.1734 -0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 0.0344 0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 -0.7265 1.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 -0.5020 0.9897 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 0.1527 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -2.2294 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -2.0084 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 -0.6585 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 0.4292 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 1.1877 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -1.4829 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 1.7456 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 0.8834 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 -0.3711 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 2.4978 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 2.7746 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 -0.6789 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 -0.0101 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 0.8302 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3257 -0.1992 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 0.3732 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7119 0.2613 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 -2.2673 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.1978 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 -2.8067 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 -2.0427 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 -0.6694 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -0.4598 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 1.9732 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 3.3294 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 3.7935 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 1.6877 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 0.6654 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 1.0171 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5457 1.7886 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7227 -0.3910 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4128 -1.1550 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1867 -0.4944 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6573 1.1958 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3519 0.4255 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 36 1 0 0 0 0 3 15 2 0 0 0 0 4 21 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 22 2 0 0 0 0 8 25 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 54687454 > 0.8 > 1 28 27 30 16 22 31 25 29 18 21 12 14 23 26 17 24 4 11 20 13 10 5 8 9 2 7 15 19 6 3 > 28 1 -0.08 10 0.3 12 0.14 13 -0.14 14 0.03 15 0.62 16 -0.15 17 0.05 18 0.03 19 -0.15 2 -0.53 20 -0.15 21 0.62 22 0.44 23 0.18 25 0.2 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.45 37 0.37 4 -0.57 5 -0.48 6 -0.49 7 -0.34 8 -0.34 9 0.12 > 5.6 > 10 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 acceptor 5 1 7 8 22 25 rings 6 5 9 10 11 12 13 rings 6 5 9 14 15 17 18 rings 6 9 13 14 16 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 034276DE00000001 > 55.6905 > 50.819 > 10299344 5 17775284959512524183 10411042 1 18051699841989582718 10670039 82 16950844683126776405 10693767 8 17916594111878187086 10835480 77 18336267941380181833 12236239 1 17131839745971465251 12403259 415 18114474434502890571 12730499 353 18334301971808538939 12838862 33 18342174514789219824 13402501 40 18259988188389813084 13627175 4 16127795505792496295 13668630 136 16988846064356928565 13685833 64 11887956566713907685 14170010 4 18341892987560349024 14251757 52 15864078688702881516 14681490 219 18413105040035417257 150020 25 18259982687670687831 15003188 100 18334857233828535645 15183329 4 18342743992100888025 15238133 3 15140680301843419973 15475509 35 13182753489807759116 1813 80 14189578528728236298 20028762 73 17916872309747228422 20157964 124 18412546522207845598 20554085 129 16515680044537845809 20612939 158 18341899588418654848 20645477 70 18272102591031245806 21033648 29 17603871142905542273 21130935 74 8934998183854548365 21150785 3 17132112472242497789 21521239 73 18202563977504948231 221357 26 18411416185626673173 22289505 5 18410296900190778572 23081809 10 17561090198426732425 23424782 7 18261959656674506059 23522609 53 17488487268212971801 23559900 14 18334861636027459329 255183 451 17770229262940550550 27425 322 16879074233855003128 29717793 49 17846224327668869101 3004659 81 17989203724565304838 335352 9 18412550908160804446 3663271 9 11241975863429710981 4073 2 18114470062284543403 4098825 35 18341894031686229997 46194498 28 18341329998603991589 495365 180 18201155559677526312 59682541 52 18342454824927317303 59755656 215 18114180813564349325 > 501.39 18.87 2.42 1.23 38.43 0.29 -0.04 2.08 10.49 -4.77 0.02 1.34 -0.21 1.02 > 1078.872 > 277.8 > 2 5 10 $$$$