4538737 -OEChem-05221306393D 39 40 0 0 0 0 0 0 0999 V2000 2.0421 -1.2581 -0.0205 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -1.9744 -1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 -1.9903 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -1.8128 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0931 -0.1541 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 0.4112 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -0.0134 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -0.3537 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -0.6032 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -0.0015 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 0.0177 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 0.2718 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9201 1.0935 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 0.7222 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 0.7415 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 1.4068 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 1.2691 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -0.9970 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7392 -0.0017 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 -1.1348 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1944 1.8686 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 2.4926 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 0.5964 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 0.6038 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -0.2750 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 -0.2395 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 1.3711 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 0.9906 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 1.0252 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 2.3947 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -1.9203 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3613 -2.1305 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2678 2.5225 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2578 2.5107 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0495 1.1853 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6522 2.5246 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 3.4104 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6566 2.5015 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3057 -1.1030 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 4538737 > 0.8 > 1 16 14 15 30 22 7 2 19 8 27 26 21 32 13 24 17 29 5 12 6 18 20 23 25 31 4 3 11 9 28 10 > 31 1 1.2 10 -0.15 11 -0.15 12 0.12 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.65 20 -0.15 21 0.14 22 0.14 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 39 0.45 4 -0.57 5 -0.53 6 -0.55 7 0.17 8 -0.01 9 0.57 > 5 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 12 16 17 18 19 20 rings 6 8 10 11 13 14 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0045417100000001 > 51.2497 > 35.54 > 10 15 18259989267069851577 10554248 39 18195229032784192343 10595046 47 18408882915363119355 10670039 82 17417820504617492040 10688039 33 15357972361372461268 11315181 36 18040997367465690113 11724838 91 17895193346002564270 117890 112 18334295361880048872 12236239 1 18187080646072347754 12596602 18 17530963575098426673 12616971 3 13912615973856169731 12730499 353 17846223254407463526 13073987 5 18114464462221896891 13167372 99 18334011662395394888 13288520 33 9655576314629471547 13631057 29 18189334740185196011 13668630 136 11095887072887315944 13685833 64 8142088663201312020 13782708 43 10665526127438001841 14123256 34 9079114483788467180 14251764 18 17821729459302110949 14341114 328 17894345592562442394 14347332 77 12031795733915285739 14461889 52 18113908177641299811 14528608 73 18059853969589378668 14933364 13 18343303669141536632 15188451 53 11314306161313717022 15348495 7 13407089127249065189 15788980 27 12179850502418466699 15961568 22 18409169896166559644 18222031 100 10807937072406265994 19377110 9 17749106682143844377 20281389 69 18335137583291705856 21150785 3 16988842804265799453 221357 26 16271931510825787824 22224240 67 17458622350221006842 23016692 55 10592046869049128400 23035841 295 10015867587490693349 23081809 10 18408877430262627331 23559900 14 17912362027019005999 2767999 5 18113898273203757772 2916195 48 18411697686298951305 29717793 49 12247685993787083944 300161 21 18334573512937116455 3472631 163 18338802325115879876 34797466 226 17775011205805823989 351380 3 10592045747872922436 3545911 37 18202003226817258435 4073 2 18186806897752878755 4325135 7 18335420183734263255 4340502 62 16660365865662332923 465052 167 8286196167517443488 5104073 3 18189057499945408659 53794403 172 18196369449702379984 543368 44 18410573981595267501 5718773 13 10665529443332375697 5758199 1 17967814972710638232 59682541 35 18262806280337393011 59682541 52 17203058391959051740 59755656 520 18334287708845102094 960060 61 13398628377221081090 > 428.14 19.61 1.96 0.99 3.13 0.21 0.01 11.09 -0.14 0.77 0.01 -1.54 -0.12 0.06 > 897.23 > 242.4 > 2 5 10 $$$$