7936328 -OEChem-04192420253D 40 43 0 0 0 0 0 0 0999 V2000 2.7463 -1.0905 -1.6044 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3830 0.2251 0.5935 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9688 0.1117 -1.5324 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 -1.6068 -0.2583 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 1.6965 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 1.8633 1.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -0.8609 0.9419 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 1.2328 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -0.1893 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 -2.5242 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -2.2017 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 2.1309 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 1.7074 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 1.1167 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 3.5013 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 -3.8394 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -3.2341 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 0.2319 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 3.0780 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 3.9749 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 1.5285 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 0.2774 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 1.5942 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 1.0810 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 -0.1698 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -4.8422 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -4.5457 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4744 -0.2469 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 1.0228 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 4.2064 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 -4.0783 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -3.0135 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 3.4468 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 5.0420 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 2.1922 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -0.0605 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 1.4055 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -0.8337 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -5.8669 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -5.3387 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 23 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 15 2 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 26 1 0 0 0 0 16 31 1 0 0 0 0 17 27 1 0 0 0 0 17 32 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 2 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 7936328 > 0.8 > 1 22 24 79 51 73 80 69 29 34 23 64 72 86 91 32 54 70 43 78 9 59 53 35 28 76 84 46 89 33 90 48 83 38 75 3 62 12 85 68 52 92 88 58 5 47 65 39 87 71 60 8 74 66 11 81 18 45 10 49 50 77 57 2 26 82 44 25 19 61 4 30 31 17 55 13 6 27 63 67 56 15 40 20 93 42 7 41 16 21 37 14 36 > 40 1 -0.08 10 0.04 11 0.23 12 0.08 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.63 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 5 -0.23 6 -0.57 7 -0.57 8 0.05 9 0.33 > 5 > 6 1 6 acceptor 1 7 acceptor 5 1 7 9 10 11 rings 6 10 11 16 17 26 27 rings 6 14 18 21 22 24 25 rings 6 8 12 13 15 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0079194800000001 > 77.2854 > 30.52 > 10090160 65 18340766047860386372 11069576 57 18272077275992999751 11421498 54 18060427910491335320 114674 6 18260835860441795490 11719270 70 18338507638366124864 11991303 11 17899705849698734620 12107183 9 17838349480053492041 12156800 1 17252057289578813918 12553582 1 17905614302573283466 12788726 201 17417824941408340497 13533116 47 18343301453724161785 13692114 37 18055627576358417954 13785724 45 17910123408491061559 138480 1 18194122915359473358 14675020 138 18270384122512585104 14863182 85 18335989735479965868 150020 26 15695199011235337383 15250474 111 18271796956937640735 15484559 13 18341056332163142396 16993438 75 17757555526918584315 17134984 74 18267009734844662991 17138139 8 17556281093058806199 17492 89 18269277872418243775 17818456 19 17628647345164723473 18681886 176 15841271574901351729 19319366 153 18271238442904415639 19427546 62 18121221145236363804 20028762 73 18343301470830496262 20511986 3 17917702535346719789 20567600 347 18334859463143116560 20645477 70 18408885144013412957 20775530 9 18052532179984775847 21049683 118 17908680059051491888 21133410 32 16231735513051259186 21133410 52 18268125636042195262 21133410 58 18120070816515741895 21133410 62 17686312658666415935 21133410 90 15974444620726058771 21197605 99 18048042049501608803 21285901 2 17530958073382633021 21421861 104 18341335500441428777 22033318 11 17697630735336267289 2255824 54 18411142428869379420 23559900 14 18410009910370538803 239999 70 18272095993460391150 25222932 49 18058727065256743215 345986 75 17916302732579407507 38695281 34 18264484164708579008 4058900 60 18263657297562834620 4340502 62 18265054806795472677 4409770 3 17618228742488724002 5223283 242 17752473267032855981 5309563 4 18193555558690712550 56633871 153 17406840588271281019 57359948 33 17531241721860436421 613672 6 17760623894288111502 86090 222 17243050953733689243 > 541.54 10.62 6.02 1.32 22.03 5.04 0.09 -1.96 -1.76 -10.21 0.43 0.08 0.57 -0.87 > 1198.608 > 296.2 > 2 5 10 $$$$