49778397 -OEChem-04262413433D 49 52 0 1 0 0 0 0 0999 V2000 -6.3909 3.8449 -0.4990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 -2.6875 -0.7194 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4805 1.9491 0.4100 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 0.0739 0.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 2.7664 -2.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 2.9043 0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 0.2605 -2.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 -0.1471 3.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 -2.5628 0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 -0.3888 -0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -0.3385 -0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 1.5968 -1.2215 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7179 1.9807 0.2418 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2080 0.7895 -1.3934 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6557 0.7294 1.1225 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1697 -0.3782 -0.3913 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8083 1.0396 2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -1.0180 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -1.2795 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -2.5938 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 -0.9743 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 -3.6100 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -1.9810 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 -3.2811 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 -1.6638 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 0.2496 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9112 1.5994 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 -0.5216 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1752 2.1781 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0805 0.0570 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2599 1.4068 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 1.0085 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6759 2.4990 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 1.4506 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 0.0273 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 -1.1118 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 1.3981 3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 1.7809 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 3.2639 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 2.4157 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 -0.3237 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 0.0752 4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 0.0425 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -4.6268 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -4.0685 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 0.3032 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 2.2004 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7579 -1.5709 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9259 -0.5421 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 31 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 0 0 0 6 40 1 0 0 0 0 7 14 1 0 0 0 0 7 41 1 0 0 0 0 8 17 1 0 0 0 0 8 42 1 0 0 0 0 9 25 2 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 45 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 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 M END > 49778397 > 0.8 > 1 53 43 30 59 35 18 42 54 12 50 48 69 8 26 52 66 34 24 14 9 6 65 60 15 38 62 44 4 64 33 32 13 56 41 37 22 68 27 10 63 58 39 5 67 49 40 25 29 2 21 61 17 7 19 31 46 47 55 57 11 16 36 28 45 51 20 23 3 > 42 1 -0.18 10 -0.57 11 -0.55 12 0.28 13 0.28 14 0.28 15 0.28 16 0.46 17 0.28 18 0.2 19 0.23 2 -0.08 20 0.04 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 0.54 26 0.12 27 -0.15 28 -0.15 29 0.18 3 -0.19 30 -0.15 31 0.19 39 0.4 4 -0.56 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.57 > 6.2 > 16 1 10 acceptor 1 11 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 5 2 10 18 19 20 rings 6 19 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings 6 4 12 13 14 15 16 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F78EDD00000001 > 82.6336 > 81.294 > 10 15 18114188557680619035 10050765 1 18411421709071433551 10622 236 12246304903539237876 10673678 19 18342462495918684647 10883706 89 17242717715331045883 10939801 23 18042132105767174812 10981352 41 12396304776546496769 11475781 23 17489585688528117890 12342043 65 13190600725854168474 12422481 6 17676477342043636188 12661589 4 8862936182778728096 13540713 4 18268732608634921295 1361 4 9655275031110598053 13673619 4 13407067068908943058 13947947 140 8934127379604614421 14168556 18 18338523045247583795 14294032 229 18340200894498883606 14565420 104 18187929439480689827 15238133 3 18338231665695954306 15392192 104 15068921775020910747 15400415 2 18267026064574189487 15979999 66 17480313270511668670 18393751 57 18113341891189326923 19053607 189 18410291385004533537 19246450 95 17389908259595438370 19302320 297 18260553346041125868 20058555 10 18410015395386992109 20554085 129 18131342012193640051 20691028 202 18340487760429748269 20715895 44 18342737438228584416 20775438 99 12679466417818028260 21033648 29 18271802479859226010 21585481 104 14764361405345496257 21599406 157 14692566594418476477 22033318 11 17894345571240924312 22122407 14 17678191583587503788 23559900 14 17844826952645801822 23569914 2 16842447324218105464 2748736 6 18409724058779949261 2838139 119 18413101762716453087 312425 54 16153430579394215171 3411729 13 18335702706667936291 3459 39 18340751719970449082 3663271 9 17241046616565276674 3862424 121 12822427144285925749 3918712 181 18271806856194290712 44249763 50 17846488288080352039 44317340 157 17988649570889704407 465052 167 10881404235539116546 5104073 3 17458627864574289442 5109719 28 18338812186144234401 5219985 13 18413108359918433039 5372103 7 16055733508890759498 5470011 282 13830127317448048353 59682541 52 16056889000483941252 636775 8 8069755130705623096 6695519 79 18199774525829439419 6712543 237 15068628201680730473 9849439 229 18409168835172285878 > 591.23 22.2 4.17 1.69 22.55 0.39 0.66 -23.19 4.87 1.95 -1.03 -5.15 -0.82 0.68 > 1268.257 > 330.4 > 2 5 10 $$$$