6860069 -OEChem-04252410553D 49 52 0 0 0 0 0 0 0999 V2000 10.0587 0.8749 -0.3266 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 -0.1049 -0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 -0.7886 -0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1401 -0.2606 0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3240 0.4386 0.1167 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4316 0.8893 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7333 2.0646 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 0.2180 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -1.9955 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 -0.3518 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -0.6175 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 -1.7522 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 1.6416 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -3.2827 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.6372 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 -0.4255 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 0.3709 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -0.2739 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 -0.4649 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -0.2532 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 0.0855 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 0.2949 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -0.7978 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 1.5837 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2693 -0.6019 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 1.7798 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 0.6869 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5524 -0.0838 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4547 1.7635 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3565 -2.5065 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 1.9223 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 1.8318 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 2.3218 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -3.3041 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -3.4610 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 -4.1180 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 -0.7858 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.4090 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9433 1.4589 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -0.4810 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -0.1131 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 0.9707 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 -0.7934 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 -1.8073 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 2.4436 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9429 -1.4524 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 2.7829 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7649 -1.1327 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6675 2.4893 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 6860069 > 0.8 > 1 17 22 14 19 11 26 24 18 5 15 23 28 10 13 4 21 29 3 9 2 8 20 12 6 16 25 27 7 > 41 1 -0.19 10 -0.09 11 -0.02 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.48 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.04 29 0.04 3 0.33 30 0.15 37 0.15 38 0.15 39 0.06 4 -0.65 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.51 6 -0.34 7 -0.34 8 -0.33 9 -0.33 > 6 > 9 1 2 acceptor 1 3 cation 1 4 acceptor 3 5 6 28 cation 3 5 7 29 cation 5 3 8 9 10 12 rings 5 5 6 7 28 29 rings 6 11 15 16 18 19 20 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0068AD2500000001 > 93.8673 > 48.175 > 10 15 18187364328667386858 10076449 9 14908180841952263385 10165383 225 18412261727527461275 106641 1 15791731910222108160 10904742 90 18333167263066476491 11181472 205 18271529693664483368 11409948 35 18129948859213134182 12013929 2 18342178848210436878 12089408 11 18261108595566045594 12522641 33 18060417989428176447 12664476 115 18341888607184850304 14118638 360 15913057469001543043 14251764 46 18410856559645064322 14394314 77 18187080667710746907 14933364 13 18409729591372793136 15247644 1 11963391838502584657 15461852 350 17775000236828615487 155225 1 18341331120471884497 15690457 1 10087641498828223568 15840311 113 18260832618432629212 15849732 13 17676205770987488751 1754911 235 14405183959079941361 19315958 150 18411705361279493494 2026 5 7925371627233235840 20505436 4 18334005095238159667 20554085 129 17917418813696029210 20771845 65 10881696697870982447 21033648 29 17845073217079342536 21150785 3 13110964223492451465 21267235 1 9295286145269149615 22224240 67 16877661266459658027 232437 2 18411981368894217779 23559900 14 18339635772014306984 23569943 247 13469037752311989124 23576562 1 16557891485006781928 246663 6 12035448337338603501 24771293 8 18272657810212982481 249057 3 18408322215597910860 3178227 256 14562532881749712376 335352 9 18413385454122810309 33684 2 10952051151868596761 395649 100 18341887550818256703 4073 2 17969223499231418434 54039377 194 10087633806995373353 5758199 1 17458343039638814290 58902169 19 14764051403001521609 636775 72 18340488868901167177 67123 10 18410573994353309019 9962374 69 13407085842089408355 > 558.76 31.57 1.98 0.88 6.02 0.72 0.16 -18.18 -2.48 -1.87 -0.04 0.49 0.11 0.02 > 1225.185 > 308.3 > 2 5 10 $$$$