53347916 -OEChem-04252411103D 54 57 0 1 0 0 0 0 0999 V2000 -3.1077 0.3025 -1.6204 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -2.7990 1.2976 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4063 -1.4127 0.3045 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -0.8773 -1.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 1.2774 -2.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 1.3634 0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5438 1.2140 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 1.1108 -0.2237 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1256 -0.8806 0.9354 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -0.4159 0.4633 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 0.2626 0.8524 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3479 0.7178 2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 2.2206 2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 2.2653 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 3.0592 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 0.3313 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 -0.2106 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 0.6188 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -1.4459 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 -1.1993 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0556 0.2127 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0943 -1.8519 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 -1.0228 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -1.1232 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -2.4300 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 -0.5236 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 -1.3097 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 0.8462 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 -0.7262 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3326 1.4298 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 0.6436 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5471 0.3527 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 -0.7716 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 0.1743 3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 0.4537 2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 2.4487 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 2.5124 3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 1.9307 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 2.9221 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 3.9399 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 3.4398 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -1.6512 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 1.5855 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 -2.1112 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9183 0.8583 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2090 -2.8138 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 -3.1767 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 -2.3766 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 1.4789 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9133 -1.3935 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 2.4971 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8604 -0.4025 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2298 -0.0927 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4238 0.9723 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 6 16 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 42 1 0 0 0 0 10 20 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 53347916 > 1 > 1 59 76 29 74 75 39 66 30 16 13 42 85 25 84 36 34 67 87 47 68 89 80 70 86 90 56 33 9 45 23 51 71 8 15 78 77 83 10 28 55 3 57 53 26 50 88 40 37 31 7 73 48 12 63 46 19 79 82 43 44 17 27 21 4 32 49 72 38 2 58 65 22 11 61 14 20 24 6 41 64 54 52 81 60 69 18 35 62 5 > 39 1 1.45 10 -0.57 11 0.42 14 0.36 16 0.57 17 -0.01 18 -0.15 19 -0.15 2 -0.08 20 0.44 21 -0.15 22 -0.15 23 0.19 24 0.17 25 -0.11 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 0.08 32 0.28 4 -0.65 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.57 7 -0.36 8 -0.85 9 -0.49 > 8.2 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 10 20 24 25 rings 6 17 18 19 21 22 23 rings 6 26 27 28 29 30 31 rings 6 8 11 12 13 14 15 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 032E064C00000001 > 75.0835 > 45.691 > 10076449 9 18410296943441151723 10299344 5 16272211898796028950 10577160 103 16806178794555203697 10595046 47 18338234864961286674 10674148 151 15195567901160003558 10930396 42 13695863779221082508 11135609 187 17968090885551791403 11146851 88 15647058174887575606 11374522 184 17603588555943914683 11387372 6 13757778361466447077 11456790 92 8358258202863331871 12082328 90 18131354064525564820 12107183 9 9295289447734893090 12373685 5 15213294257787370416 12788726 201 18059568045617581939 13673619 4 15554445197804093450 13690498 29 17632292350395385672 13941219 33 10807935963977402880 14118638 360 18059859424762606734 14347424 109 10303806589020005706 14444916 359 15626225719048313135 14675019 173 14117800232203581002 14840074 17 17418366992003368159 14856354 85 17775000224160063071 150020 25 18408039632366650551 15003188 100 18260266378544509508 15021287 119 11167933671845824979 15064981 194 18191603036793561518 15064986 266 18334865965908453323 15183329 4 17846498128462188134 15352257 5 14764629711878637124 15361156 5 15553872416390858748 15461852 350 17530970211239720622 15721738 202 17988922279927516400 1577012 14 18342463587267275712 16994733 274 16878213153231939629 18335252 98 18186521008066641707 18603816 31 12535336900750415885 18643901 69 16056885732014003916 20105231 36 18060702814015218943 20554085 129 14779256527457739017 21049683 271 18261391182728685829 21150785 3 18260548935578451238 21403212 168 9151181947813988449 21639891 77 12541284147156842509 21792961 116 14404913436427947872 21859007 373 9367085362353619347 24180151 214 18113899334229349689 24771293 8 16515682217326931471 2838139 119 9655575219714063411 3552219 110 18201446891462166081 4258327 124 17241059807079963454 4325135 7 18334575762972751263 4366758 6 13479126908813645913 439807 62 15195293015121275334 44317340 157 18200868578378707384 444769 64 10159701265649858361 497634 4 18338514132388279461 54039377 194 18271247218456615495 57366028 249 18199754820366270304 6058803 2 17907579125604411298 6371009 1 12757430518978718103 6371380 46 12967127228859165295 6394761 36 13542467570493007807 6691757 9 13407081379318194553 70634741 139 18408321073611168833 > 620.55 25 2.52 1.81 28.72 0.22 0.02 -1.49 -11.51 -0.94 1.25 -1.39 0.62 -1.59 > 1314.624 > 350.5 > 2 5 10 $$$$