980413 -OEChem-04262408103D 43 45 0 0 0 0 0 0 0999 V2000 2.0433 2.1048 0.1242 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 2.8062 -1.5663 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 -2.0478 -0.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 -2.7653 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0356 1.2356 -0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 -0.6877 0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 0.6146 0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 1.2093 -0.3833 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -0.1013 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 -0.8877 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 1.2545 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -0.0205 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8447 2.1484 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 1.3593 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -0.4637 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.5882 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -1.8397 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 1.5003 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 -3.3940 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 -3.4187 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 0.1723 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 0.2227 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -0.5986 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 -0.0528 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3732 1.0616 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8689 -0.6956 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 0.0672 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 -1.7318 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 -1.2988 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 1.0839 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 1.7712 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 2.9929 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 2.5573 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -0.2628 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -4.0281 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 -3.7607 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 1.8597 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -3.0287 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -2.7805 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -4.4359 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -1.4801 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5972 -0.4250 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0028 1.7979 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 18 2 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 21 2 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 34 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 980413 > 1 > 1 32 35 16 34 21 20 3 8 23 19 40 29 10 33 31 38 7 26 15 28 22 12 25 4 36 37 24 30 17 2 27 18 6 13 11 5 14 9 39 > 27 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.28 2 -0.38 21 0.71 22 0.05 23 -0.15 24 -0.15 25 -0.01 3 -0.43 34 0.37 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 > 8.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 5 5 22 23 24 25 rings 6 9 10 11 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 000EF5BD00000001 > 53.0018 > 45.764 > 10 15 18261385698698981840 10165383 225 18342738542003875304 10411042 1 17835241143581449358 10493431 412 18341893034483105991 10835480 77 18262792961749893861 10906281 52 17896342284140772077 1100329 8 18269835491958853536 11421498 54 17059783208374335674 11488393 25 17842567249248721494 11578080 2 17272556486073003434 11719270 70 18411695465653354770 11963148 33 18113333128559823130 12236239 1 17489588956776898473 12516196 113 18408324397731869681 12596602 18 17632860849936650593 12788726 201 17346041069719943265 12838862 33 18339906178185510504 13140716 1 18265330801710093504 13402501 40 18333169466252531377 13836976 161 18410579487257758670 14117953 113 18408606941907212605 14790565 3 18338236097490462340 14840074 17 18408321103333120397 16728300 4 17535162485910197074 19141452 34 18341048626785714196 19591789 44 18338514137083958910 20261772 1 18409728495512606386 21033650 10 15575843772945174645 21197605 99 18337961215716403715 21236236 1 18128532850353058526 21267235 1 18410295766788696416 21344244 181 17775018851502174582 21521721 280 18342178899217567624 21623969 137 18409735058222582843 22224240 67 18343297097794029697 23557571 272 17313385565431841117 23558518 356 17760362597462727032 23559900 14 18335979861377006777 25222932 49 17604153726638418027 3178227 256 18410302422991136112 335352 9 18413109468462528774 33824 294 18409730638305706818 338550 245 18263647436101080110 34934 24 18333446564620696283 350125 39 18409729547864392716 4073 2 18041005072278200291 4340502 62 18273217507999830804 5104073 3 18191020114667636617 5486654 2 18342461469273710204 58260988 647 16629142970372128278 59755656 215 18335424534810440462 59755656 520 18272646882966329718 6669772 16 18202569454232264782 > 488.75 14.61 3.36 0.98 10.14 2.58 -0.24 -4.84 3.8 -0.93 -1.41 0.49 0.02 0.31 > 1019.055 > 280.1 > 2 5 10 $$$$