1208502 -OEChem-05052417523D 48 51 0 0 0 0 0 0 0999 V2000 4.4329 1.2081 -0.2583 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3299 -1.2385 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 -2.0073 -0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1927 1.6771 -0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 -1.2745 -1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9587 1.0274 0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 3.1791 -0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 -0.2387 0.8635 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2254 1.6850 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8309 3.1394 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 1.9479 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6012 -0.2851 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 -0.3590 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -1.4934 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -1.6294 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 -1.5246 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -1.8580 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -1.8831 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -1.6525 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -1.9857 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -1.2881 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 0.2509 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 -0.9379 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 0.9311 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 0.0385 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9399 1.2070 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3521 1.4124 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2433 0.5201 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7336 1.4319 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8726 1.2670 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7018 1.5420 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1288 3.7872 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3019 3.5137 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 -2.4298 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -1.3512 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -1.9404 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -1.5929 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -2.1649 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 -0.3404 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 -1.9170 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 -0.0479 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 1.0964 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 -0.4822 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8898 1.9469 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6411 0.3264 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8533 0.3600 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1480 1.9293 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7351 1.8740 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 1208502 > 0.8 > 1 58 71 100 96 9 61 87 99 70 11 106 76 45 94 16 48 107 91 69 40 81 13 108 44 23 33 66 55 50 75 68 49 32 63 93 92 38 104 59 30 72 7 52 10 2 28 51 34 27 80 12 21 77 17 6 18 88 83 37 43 89 19 67 84 86 105 35 95 79 102 101 29 3 82 57 103 62 20 31 39 98 14 36 22 41 97 53 4 15 47 56 24 5 85 90 54 78 46 73 64 8 25 65 42 74 26 60 > 39 1 -0.24 10 0.25 11 0.65 12 0.62 13 0.12 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.34 22 0.12 23 0.57 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.42 7 -0.7 8 -0.55 9 0.3 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 12 13 rings 5 6 7 9 10 11 rings 6 15 16 17 18 19 20 rings 6 22 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 001270B600000001 > 97.8591 > 45.914 > 10 15 17603867793052694747 10280341 67 18200301243216750544 10533779 1 18268987752053194632 10554248 39 17703237217444472798 10816530 90 18343012324894762552 11135609 127 18201715181104964034 11315181 36 18343019970701043371 11421887 21 18272943717358838712 11607047 141 17531798045006568954 11607047 74 11598847701809603842 11973863 73 7997976799857359631 12522641 24 17822284631777083626 12539765 74 18341619213439804582 13248334 5 18125727790043689406 13530399 1 18200036132735772985 13668630 136 12607396685964923315 13673619 4 9295289426002165411 13782708 43 9295293815574546106 13944108 23 18263933297537957076 14117953 113 17988653978433037078 14251757 52 18409166601683290370 14617042 71 18410859841865878385 15183329 4 17418097619632262570 15276724 80 18338232665917269797 15455200 26 17270021064132971680 15475509 35 11169907330014842334 15510800 12 9367073306485965824 1577012 14 18412260675276557782 15840311 113 18335141981950036678 16087824 20 18408323311854418636 16989713 51 16987426707079895655 16994733 274 18410853304365985114 17134984 74 12391518564382867228 17686467 74 17968097543594988673 17852330 53 15430857827389849712 17899979 19 18409167706366371033 1818759 1 10159694712057375821 18335252 114 18202847643542421786 19301679 30 12468901071447982578 19841028 212 9799695887535056420 2026 5 10375605784439474708 20721686 124 18271808974098841358 20771845 171 17418097559994117326 20812841 46 17822289042418027346 20982279 24 11383834935065438613 21033648 29 17385729144853197938 21298829 104 18412548747043570692 21344244 181 11455884763100635085 21585482 111 18263365953484819124 21792934 111 17168143404260836455 22002106 203 10663561266411832532 23522609 53 17130447700559707579 23524908 199 17917721176379737870 23576562 1 16915928746478177969 24771293 8 18114462348554655719 306946 40 17313374605830427325 312425 54 17023183872938822874 33532 11 9079113354195899689 3633792 109 18060430114806381750 3711267 37 18270973362456840049 397638 26 16660647362424843539 397830 11 18041574636001826667 4073 2 18342460327330043407 4169191 19 18342179955958753249 4258327 124 18202566194446616071 4403749 210 18186806911629694011 45377200 153 12678877075296023661 465052 167 11097850805371465194 5047190 47 18059850731069189144 5104073 3 14852470855225759571 54583773 228 18271520997062818223 5911458 16 18272937123971518409 59682541 35 17676213472675889625 6328613 192 18342460360855286291 636783 126 13984931902494593640 6636735 143 16950573228741439945 9953998 17 16877947140210970843 9980921 7 18334574685774574533 > 562.24 32.32 2.95 1.19 31.92 1.25 -0.03 30.41 2.55 -5.39 0.37 1.99 -0.12 -0.61 > 1212.444 > 312.1 > 2 5 10 $$$$