71541221 -OEChem-03282409333D 39 40 0 0 0 0 0 0 0999 V2000 1.5277 1.4918 -0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 2.1836 -1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 0.1606 1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2933 -0.1694 0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 0.4142 1.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 -0.3353 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 -0.1690 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -1.1838 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -0.8811 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -0.0128 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 0.4479 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 1.2525 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 -0.2178 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 0.8211 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -2.6407 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -1.8583 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -0.1637 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 -1.5031 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 2.2623 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0178 0.0536 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3230 0.0475 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 0.3289 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 -1.3328 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 1.0193 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 -0.6594 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 0.4590 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 -1.2528 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 -3.1486 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 -3.1358 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -2.8251 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -2.9175 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 -2.2881 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 2.7666 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 2.4114 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 2.7577 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 -0.6556 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3165 1.0899 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1923 -0.6304 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2857 -0.1640 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 36 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 71541221 > 0.8 > 1 24 12 15 3 19 17 9 14 22 23 7 6 8 11 2 18 5 10 20 21 4 16 13 > 23 1 -0.23 11 0.08 12 0.71 13 0.06 14 -0.14 15 0.14 16 -0.15 17 0.08 18 -0.15 19 0.14 2 -0.57 20 0.66 21 0.28 3 -0.53 31 0.15 32 0.15 36 0.45 4 -0.43 5 -0.57 6 0.14 7 -0.12 8 -0.17 9 0.03 > 5 > 5 1 2 acceptor 1 3 donor 1 5 acceptor 6 1 7 8 9 11 12 rings 6 9 11 14 16 17 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0443A1E500000001 > 55.3135 > 25.398 > 10354089 29 18343302565472007242 10688039 33 17967532346350993869 10693767 8 7925645383536381032 11578080 2 17414978426184237394 11724838 91 18201437017469255215 11796584 16 15574717993376141387 12236239 1 17917989495138475207 12596602 18 18201721782179807883 13140716 1 18192700362430618258 13540713 4 18048586033195195822 13540713 5 18049431841210324558 13668630 136 13190339050133198267 14251764 75 18052818332550455504 14252887 29 18186520990353418134 14341114 176 18410295787509249851 14341114 328 17703792518092086611 14790565 3 17395586438131592804 15048467 5 17489863856300889466 15238133 3 17203607116638137416 15475509 35 16806151191063942626 15475509 8 17916887758976414828 15475509 84 18129660777405577944 15527383 91 18408885144097588061 16945 1 18265871663116222982 1813 80 17022625247368232261 18222031 100 12685089276588749262 18785283 64 17605563351472969436 20739085 24 18336554845358890404 21267235 1 18335979767335683626 21521239 73 8214142945640444481 21637258 2 15140954075938442259 22182313 1 18192417598699884532 22224240 67 18342451560784138915 22956985 138 14420070152197231640 23184049 59 18410573989488824638 23845131 108 17328299148163205669 25147074 1 18268988876785039039 26918003 58 18186241736608003201 2748010 2 18050826846714646414 3472631 163 16343696677161269745 350125 39 18410851032750622540 351380 3 13334456463360770283 4340502 62 18343306972472806983 465052 167 17894916230164444946 5104073 3 18191853545003411888 960060 61 8430312441776991387 > 402.82 14.04 2.01 1.16 21.58 0.17 0.07 -1.5 8.08 -2.36 -0.34 0.75 -0.1 -0.27 > 850.844 > 226.1 > 2 5 10 $$$$