49789844 -OEChem-04182412273D 52 54 0 1 0 0 0 0 0999 V2000 1.5093 -2.7877 -0.7551 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4198 -0.1792 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 2.4425 -2.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 2.6204 0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 0.0487 -2.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 -0.5565 3.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 -1.9222 -0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6975 3.5385 -0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -0.4221 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 -0.2271 1.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 1.2658 -1.2481 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8862 1.6217 0.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2778 0.5641 -1.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7302 0.3734 1.0897 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1530 -0.6034 -0.4218 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9151 0.6609 2.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -1.1359 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -1.2256 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -2.5610 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -0.8156 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -3.4972 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 -1.7423 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 -3.0653 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 -1.3171 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6390 0.2980 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1159 1.3852 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 2.5735 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8405 4.6654 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 0.6144 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8828 2.0619 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 1.2910 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4604 -0.3869 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 -1.3945 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 1.3365 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 1.0895 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 2.8724 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 2.1986 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -0.5935 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -0.3486 4.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 0.2311 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -4.5319 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 -3.7921 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3641 -0.5227 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 0.6936 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 0.2017 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1105 1.7318 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2405 0.9729 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 2.2575 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 3.0208 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3011 5.3734 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 4.3656 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 5.1588 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 39 1 0 0 0 0 7 24 2 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 49789844 > 1 > 1 13 47 41 60 34 26 22 35 38 18 31 49 44 58 6 57 37 56 45 9 19 55 52 53 39 29 4 54 17 8 10 48 50 43 15 33 40 11 42 28 30 61 36 27 14 20 51 46 23 16 59 5 24 32 2 21 7 25 3 12 > 35 1 -0.08 10 -0.73 11 0.28 12 0.28 13 0.28 14 0.28 15 0.46 16 0.28 17 0.2 18 0.23 19 0.04 2 -0.56 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.54 25 0.3 27 0.28 28 0.28 3 -0.68 36 0.4 37 0.4 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.15 42 0.15 45 0.37 5 -0.68 6 -0.68 7 -0.57 8 -0.56 9 -0.57 > 9.2 > 16 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 9 17 18 19 rings 6 18 19 20 21 22 23 rings 6 2 11 12 13 14 15 rings > 28 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7BB9400000001 > 62.6442 > 81.296 > 10838868 217 17465923979155190085 10883706 89 17533203177046638291 10981352 41 13190631580756694617 11059845 2 18266719356115885514 12107183 9 18263351504676499178 12422481 6 18040713615449489661 12969540 114 16630529548427934511 13561361 72 18042690494433529669 14790565 3 18337962288961576037 14950920 106 17095245843226223489 15238133 3 18340486768249754490 16067690 210 18114176480101344577 19053607 189 18192712250631958137 19246450 95 17608620883177546786 193927 3 11314313845342921739 20691028 202 18056488249425008577 20982279 24 15069995930396954056 21033648 29 17560242551759932154 21302155 148 18335144168004364333 21599406 157 14117509927185519929 21859007 373 18193834838680275950 21968339 14 15482948355076340722 23559900 14 17916882321574276270 2748736 6 18410851032724229141 2838139 119 18341047424564259903 312425 54 15864076485690626593 3459 39 18271795826754281779 34797466 226 15697724825599149011 376196 1 18268717104599034783 3918712 181 18413386558014665545 44249763 50 17846486063666821439 495365 180 16773242902729591734 508706 21 18200308948234331635 5104073 3 18115302422820515066 5219985 13 18341335505385463607 6371009 1 18337665430055667461 6697151 62 16486427464888097670 7808743 9 18411426137324224355 7918774 8 10737292316291906625 7970288 3 9655311284318133901 9849439 229 18409733924662498431 > 529.03 15.84 4.58 1.91 8.79 2.48 -0.79 15.1 -4.39 6.94 1.7 -4.21 0.68 0.14 > 1101.312 > 302.5 > 2 5 10 $$$$