71546799 -OEChem-04252406143D 50 51 0 1 0 0 0 0 0999 V2000 3.0309 -3.4602 -0.6239 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 0.5412 0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 -1.3394 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 -0.8709 0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 -1.5063 1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 2.6926 -0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 2.3782 -0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 0.0109 -1.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -0.0090 1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -4.2012 -0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 3.1321 1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 2.0686 -0.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -0.0748 -0.1043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1916 0.7256 0.1933 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0662 -1.5184 0.3899 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4003 0.3356 -0.1971 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3477 -2.1422 -0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3092 1.5431 0.0435 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6822 1.3216 -0.5902 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4250 -0.0050 -0.3564 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2688 -0.0273 -0.1727 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2558 -1.1425 -0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6121 -3.5455 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 -2.5061 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 3.1582 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 4.4407 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 -0.0810 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 0.8156 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 -2.1187 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 0.2677 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 -2.1928 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 1.7515 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 1.3682 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 0.5171 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 -0.2011 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 -1.1991 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 2.2042 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 -3.5207 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 -4.1332 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -2.6529 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -2.6672 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 -1.2065 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 2.5272 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 2.2080 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -0.0529 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -0.7994 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 -5.0933 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 5.2578 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 4.6731 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 4.3418 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 20 1 0 0 0 0 8 45 1 0 0 0 0 9 21 1 0 0 0 0 9 46 1 0 0 0 0 10 23 1 0 0 0 0 10 47 1 0 0 0 0 11 25 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 71546799 > 1 > 2 21 24 44 6 16 39 13 27 46 28 43 19 32 42 12 40 31 11 45 29 30 23 15 34 17 37 38 36 26 8 25 22 18 10 4 35 7 20 1 33 5 14 9 41 3 > 33 1 -0.34 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.3 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.34 25 0.57 26 0.06 3 -0.56 37 0.37 4 -0.56 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 8.4 > 19 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 3 13 14 15 17 20 rings 6 4 16 18 19 21 22 rings > 26 > 9 > 1 > 0 > 0 > 0 > 1 > 2 > 0443B7AF00000002 > 64.8851 > 96.55 > 10366900 7 18200869698895822696 10616163 171 18411704317839453606 1100329 8 18050288059693376632 11045515 52 18046060725606193357 11578080 2 17560783442840319696 12173636 292 18337953381415733925 12633257 1 18115300078068641816 12788726 201 18334573572765959321 13140716 1 18265612280633566523 13583140 156 17774426248920006336 138480 1 16392679533969561957 13911987 19 17469333985593357996 14178342 30 18410281524307897610 14251751 93 18191587441467103561 14790565 3 17545611054535283716 14955137 171 17182785368485068539 15442244 35 18337954468084715964 17492 89 18409729599298998930 19591789 44 17257093667008861188 19930381 70 17834113426348727633 20286276 3 18339934744508835942 20775438 99 17765387237117214077 22393880 68 18340498837171205438 23557571 272 18266182914415420623 23558518 356 18334020483814810481 23559900 14 18412257325260017738 335352 9 17905891379592816470 3380486 145 18191881230563230523 350125 39 18266465300310657513 463206 1 17761212511003302711 5104073 3 18337672039582945050 5309563 4 17833838548405178755 532947 4 17404023617805407999 57527585 103 17096667575900610891 7164475 11 18410293644051387910 7399639 24 17984971850650119808 81228 2 18114750437844506553 9709674 26 18412827954314387982 > 464.12 8.86 5.22 0.98 6.68 0.15 0.1 0.03 -0.45 -4.96 -0.29 -0.4 -0.02 -0.34 > 948.805 > 264.9 > 2 5 10 $$$$