2800266 -OEChem-09192602103D 44 46 0 0 0 0 0 0 0999 V2000 -9.1906 -1.0563 0.3850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 0.7130 -1.4752 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 2.0371 -1.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 0.2138 -2.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 0.6645 1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 2.1009 1.7481 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0240 3.5855 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 2.4341 0.7505 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3877 -0.1306 -0.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 0.6332 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 -0.3982 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 1.4728 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -0.2999 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 0.4461 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 1.3793 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -0.3935 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.7243 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 0.0528 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 -2.1486 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 -2.5995 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -0.8225 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 0.3484 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 -3.0849 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 -0.3527 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -0.0854 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5503 -0.8378 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7299 -0.3033 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9158 -1.0556 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5056 -0.7885 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -0.9792 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 2.0405 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -1.1625 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -2.0970 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 1.0852 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2306 -3.6304 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 -0.4572 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 -3.0610 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 -2.8157 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 -4.1121 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 -0.3191 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8311 0.2910 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1035 -1.0503 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1774 -0.0909 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5080 -1.4338 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 5 22 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 9 40 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 2800266 > 0.8 > 3 7 10 1 9 5 4 6 2 8 > 41 1 -0.18 10 -0.01 11 -0.01 12 0.13 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 1.32 20 -0.15 21 -0.15 22 0.54 23 0.14 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.52 7 -0.52 8 0.91 9 -0.55 > 6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 6 10 12 13 14 15 16 rings 6 11 17 18 19 20 21 rings 6 24 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002ABA8A00000003 > 83.3276 > 50.853 > 10 15 15123786279997441731 10670039 82 14201390548123565527 10673678 19 9511167577833421034 11505856 67 11596290276913097056 11719270 70 17561089098910174511 11796584 16 17530969123932351027 12166972 35 18187647973082630028 12616971 3 17560798866568883205 13008946 282 17417516042770592257 13533116 47 18409167727212654432 13540713 5 17415262099588214932 13617811 41 11458423548323950703 13782708 43 18187648024817688959 13914758 101 18186802436125376213 14118638 360 18260276247926175692 14347332 77 18412827958846926841 14359421 15 16371564753431015178 14461889 52 15697995262541506303 14931854 50 13118571667806022930 15119646 104 18412267216321845435 15183329 4 18271535264458716295 15188451 53 18337386046374816098 15419008 42 17344358735721310277 15475509 35 18335693928128862386 15510800 12 18042134176210449626 16728300 4 18193264196662694518 16993427 108 18190165799008252618 17857418 61 18272934929569959407 17980427 23 15840684380041842676 19301679 30 18198906903458427374 1979834 28 16558756689362680044 20028762 73 17775006782174632759 2026 5 17749382616745697451 20567600 234 15554441903368972170 21130935 74 14979971242180783703 21344244 78 16988846076830757497 21781051 124 17240775016599614315 21792934 111 16773802481423271201 22061861 79 17531250560671145367 22149856 69 15481847787208583735 2215653 11 16153713110969958986 22224240 67 14333406745033932127 2303208 19 16950574306809567401 23081809 10 18337403690321994693 23522609 53 18125473940876459233 23559900 14 17531534273283534613 24771293 8 14764049186465366330 27425 322 13479716303097271530 3004659 81 17560813168520062101 3411729 13 17488454355968253040 34797466 226 16805607027118430701 394071 54 10879991393278467419 397830 11 13326563103776464047 4073 2 18126286591468749235 444735 82 11312063149510347099 474113 269 18269262491993053879 5104073 3 17702952564613566499 513532 50 15864071009633963764 54076057 255 8430306940045822126 59520757 100 18046622309803310333 59682541 52 15719391711546746538 59755656 215 15213297517556920323 6438161 24 18114177531945961667 8988823 20 18409730686099109804 > 563.22 21.93 2.58 1.75 38.11 0.45 0.36 -17.41 -4.28 -5.91 -0.89 -1.33 0.05 -1.6 > 1204.659 > 313.5 > 2 5 10 $$$$