59317380 -OEChem-04192404333D 52 52 0 0 0 0 0 0 0999 V2000 -8.1278 -1.6625 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 0.8658 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 0.1754 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 -1.2632 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 -0.0543 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 -2.0716 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -1.3778 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.1702 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 1.2410 -1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 0.5864 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -2.3361 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 0.0122 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 0.5932 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 1.9731 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -0.0241 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 0.4604 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 -0.2615 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 0.1369 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2797 1.4815 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 -0.7240 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3802 -0.5352 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9915 0.6142 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0197 0.7334 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6859 0.1833 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2396 -1.7077 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9043 -1.3070 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 -2.3149 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -3.0231 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 2.8473 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 1.9584 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 2.7280 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 0.3539 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 1.8401 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 1.8344 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 1.5568 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 -2.8908 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -1.8550 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -3.0688 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -0.9463 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 2.6867 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 2.4038 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 1.9613 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -1.0191 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 1.4443 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 -1.2486 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 2.2870 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 1.6363 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3091 1.5931 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 -1.6939 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0748 0.6875 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4525 1.5047 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0710 -1.4280 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 52 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 59317380 > 0.8 > 1 12 20 9 23 2 24 8 22 4 18 11 13 15 6 5 7 21 3 10 19 16 25 26 14 17 > 27 1 -0.53 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.15 21 0.08 22 -0.3 35 0.15 39 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.14 50 0.15 51 0.15 52 0.45 6 0.14 7 -0.28 > 5.8 > 5 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 22 > 0 > 0 > 4 > 0 > 0 > 1 > 5 > 03891C8400000001 > 58.4031 > 25.373 > 10 15 9223228564326938277 10066227 49 18341614767879465151 10299344 5 18413672400908954963 10595046 47 18410013204178042272 10693767 8 18122632657160178590 11135609 127 18116150146343812468 11315181 36 18413390943745246385 11524674 6 16128654176701913287 11719270 70 17560801004814010223 12166972 35 17988643025802819545 12236239 1 18343023267875001608 125118 31 8790893994984072567 12516196 113 18131067138660556985 13533116 47 18409168771285476378 13668630 136 18202285779535589015 13685833 64 18060700602470297937 13836976 161 18334300855918992502 14178184 131 17916021464405991711 14251764 18 18202847652069176449 14251764 46 18409729564521574212 14933364 13 18335137588282927541 15183329 4 18409448060039210065 15348495 7 13182723888645013679 15475509 35 14692301582398844404 15716309 27 18060700598534039759 17134984 74 18040713679631770139 17492 89 18053383202364450054 17844677 252 18335706000823202901 20157964 124 17967253109278434684 21150785 3 17749389278449955791 21267235 1 18202567263017584586 21315763 28 18413389817271545281 21360443 126 17458631158756469066 221357 26 18113335293407442924 22956985 138 16842499838498040014 23035841 295 16917068871859790031 23081809 10 18341336617496994265 23522609 53 18128002800087060449 23559900 14 18261110832748264905 255183 451 18051416163489258718 29717793 49 18334580131138867380 3004659 81 18335420141090688226 3411729 13 16772369920398229768 34797466 226 17060062587639464592 4073 2 18115309006783606211 4325135 7 18260829297583626007 465052 167 17917993871477917758 6327066 14 17680161956740381372 999808 66 18261683657881422467 > 446.88 23.56 2.02 0.99 39.07 0.27 -0.21 4.86 -5.7 -2.36 0.4 -0.8 -0.2 -0.82 > 896.547 > 263 > 2 5 10 $$$$