69837336 -OEChem-04252404353D 53 56 0 1 0 0 0 0 0999 V2000 -5.0075 4.4843 1.4307 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 3.3273 -0.7559 S 0 0 1 0 0 0 0 0 0 0 0 0 -3.2508 2.1865 2.0344 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -1.2799 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8112 2.9467 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 -3.9630 0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 2.0017 -0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -3.8741 -0.7349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 0.1160 0.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 -1.8562 -0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -0.1523 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -0.4161 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 1.0900 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 0.8187 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 2.2849 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -1.9241 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 3.7254 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -1.2308 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -3.2641 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -1.8853 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -3.2384 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -3.9079 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -1.2503 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 -3.1487 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 1.1492 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 -4.6325 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 2.1818 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 1.1410 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5833 3.2065 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 2.1656 -1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 3.1984 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 0.0301 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -1.2614 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 -0.7275 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 0.8869 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 1.3310 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 1.0324 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 0.5744 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 3.1268 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 2.5796 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 4.5025 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 2.8463 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 4.1148 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -0.1858 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -4.9576 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 0.3326 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -3.6665 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -5.1381 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -5.3825 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -3.9152 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 0.3560 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1377 2.1612 -2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7467 3.9904 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 27 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 9 46 1 0 0 0 0 10 23 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 22 45 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 28 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 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 69837336 > 1.2 > 1 18 30 56 69 12 41 52 50 19 74 38 55 39 67 75 81 15 7 61 79 66 11 58 47 54 8 73 63 34 25 31 9 53 80 78 64 16 33 28 57 5 24 10 51 40 72 42 4 48 44 62 59 29 27 23 6 32 60 70 20 46 49 13 21 68 14 3 45 17 77 26 71 35 2 37 43 65 76 22 36 > 35 1 -0.18 10 -0.62 11 0.28 14 0.27 15 0.27 16 0.08 17 0.19 18 -0.15 19 0.08 2 0.37 21 0.31 22 -0.15 23 0.41 24 0.47 25 0.1 26 0.28 27 0.19 28 -0.15 29 0.18 3 -0.19 30 -0.15 31 -0.15 4 -0.36 44 0.15 45 0.15 46 0.4 47 0.15 5 -0.5 51 0.15 52 0.15 53 0.15 6 -0.36 7 -0.6 8 -0.62 9 -0.6 > 7.2 > 9 1 4 acceptor 1 6 acceptor 1 9 donor 3 8 10 24 cation 3 9 10 23 cation 6 16 18 19 20 21 22 rings 6 25 27 28 29 30 31 rings 6 7 11 12 13 14 15 rings 6 8 10 20 21 23 24 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0429A21800000001 > 105.6156 > 45.848 > 10483366 6 17981059513923234574 10670039 82 18193837270011502084 10937287 8 18410572881360693322 11059048 146 18341896251493180049 11059845 2 18122594341655964672 11135609 187 18337095805887390861 11408170 253 17831307464475989396 11479125 193 18339090272266064513 12107183 9 18262782009725162130 12788726 201 18121488322118934883 13583140 156 17535755097081837571 13944108 23 17978797800829391372 14251764 75 18339930311913046169 14848178 96 18338510833584409637 14849402 71 18122345670647501019 15064981 113 18060140994507985478 15081414 286 17476357202305357471 151778 21 18194966240688345865 15513586 35 17027142234367492812 15575132 122 18335136557311402583 15980000 95 17688589365237263246 16728433 281 18193009329805552796 19302320 297 17546455479507679345 21033650 10 18046083802755534276 21859007 373 17840863299095645920 21860390 5 17769085748897585951 23576562 1 18267863870047492319 245318 6 18189632565638068565 24771293 8 17767944464703173682 283562 15 18192990637400296683 3418910 222 16819686510147455092 397830 11 17902535709625668593 474 4 17838046006459577219 4756261 7 18052568679544779627 5252454 2 18335702710814703893 5283173 99 18197505228413038220 53794403 172 18267305326898561135 550186 7 18055645159638141022 57724786 102 18120941598995017441 6034566 193 18410860924055166681 6058803 2 18337372877578630659 6371009 1 17908123405403587409 9981440 41 18189331432585397362 > 598.88 14 7.66 1.36 8.33 2.72 -0.02 -22.97 2.66 0.75 -1.04 -0.55 -0.97 -2.73 > 1269.427 > 340.4 > 2 5 10 $$$$