4514655 -OEChem-05191302583D 46 49 0 0 0 0 0 0 0999 V2000 5.2966 0.4329 -2.5887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 0.7971 0.0351 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 2.8980 0.5719 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -0.6640 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 -0.0880 2.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6355 0.5034 -0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -2.1144 -0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 0.2171 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5008 0.2880 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 -0.8487 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 -1.0255 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 0.1345 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 0.5145 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 1.3186 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -1.8236 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 -1.8596 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 -0.9994 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6503 0.2079 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2778 0.4345 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 0.5878 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 0.1091 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 -2.8875 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 -2.3467 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 0.8223 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 0.4593 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 1.8857 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.5226 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9800 2.2358 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -1.4464 2.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2115 0.7347 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 0.6352 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -2.8562 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2467 0.0886 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9360 0.7658 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 -3.9265 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -2.8824 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 -0.0846 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0066 2.4523 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7683 1.7955 2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 3.0638 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 -2.1404 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6421 -1.5482 3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -1.7014 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2981 0.7596 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9928 -0.0851 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9165 1.7092 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 6 19 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 13 31 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 26 38 1 0 0 0 0 27 28 2 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 M END > 4514655 > 0.8 > 4 59 39 44 56 57 31 36 53 33 48 62 63 30 49 42 52 58 35 60 37 32 43 18 5 50 55 34 38 6 47 20 28 46 61 23 11 51 7 29 54 27 45 21 9 24 40 16 13 15 1 41 8 26 10 22 14 25 3 19 2 17 12 > 40 1 -0.18 10 0.12 11 0.62 12 0.08 13 -0.15 14 0.58 15 0.09 16 -0.11 17 0.09 18 -0.15 19 0.08 2 -0.24 20 -0.15 21 0.05 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.38 30 0.28 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 -0.28 40 0.15 5 -0.36 6 -0.36 7 -0.57 8 -0.24 9 0.12 > 5.4 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 2 8 10 11 14 rings 5 4 15 17 22 23 rings 6 21 24 25 26 27 28 rings 6 9 12 13 18 19 20 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0044E35F00000004 > 116.4256 > 45.676 > 10 15 17822009830793817388 10533779 1 18056466486884255232 10638233 991 17632577145349751872 10835480 77 18186240619521146741 10906281 52 18059585671836459711 11135609 187 18343013377187733087 11181472 205 17273707451562349169 12236239 1 17489303041552901463 12373685 5 17386275584578079555 12596602 18 17240483645954793864 12838862 33 18341036506916051616 13533116 47 18270400486596334694 13617811 41 18410851079505171920 13782708 43 11023816254623789753 14394314 77 18202290169541513273 14461889 52 18113341941911393818 14840074 17 18060419109939490533 14856354 85 15123505935040138013 15131766 46 16590013748051963812 15183329 4 15123801677787085122 15274700 259 17896017911769318285 15575132 122 18059294262521434389 1577012 14 17417816111013205723 19319366 153 18410847738289556558 1979834 28 18187369827043184278 20554085 129 17385994053992991209 21033648 29 17968090872682648855 21150785 3 16773794813909693229 21703447 108 17971746671246170002 21792934 111 18336536115153990984 22149856 69 18263666012346234601 2297311 6 14117514338385451651 23198884 109 16343992411408160898 23522609 53 17488763202127605777 24771750 20 17973454491855836725 249057 25 17274263825235434402 3004659 81 10159697997944792610 312425 54 14996283647728960848 3918712 181 18270394031835989112 394071 54 18130794499043867696 397830 11 17822584900691586107 4340502 62 17095239203191310370 497634 4 16487258751006900857 5080951 261 16515958285652758403 5104073 3 18264492780560369768 5364581 5 17387143167591809653 550186 72 18342177717954602049 9962374 69 18270389483144012238 > 598.5 21.57 2.5 1.77 6.26 0.45 0.25 -9.87 -3.31 -3.37 0.21 0.42 -0.14 1.37 > 1283.309 > 335.8 > 2 5 10 $$$$