53347940 -OEChem-04192410023D 50 53 0 0 0 0 0 0 0999 V2000 1.0183 2.5379 0.0907 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9640 1.3117 -0.9478 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5956 1.6783 0.4588 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 2.0726 1.0831 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9355 -2.0789 0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 -2.0696 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2443 -0.0893 0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6150 0.0225 -0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 0.2354 -0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 0.2344 -0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9523 2.1624 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1411 1.2432 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8003 1.3702 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2148 0.1486 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 1.7362 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 -0.7363 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 -1.0613 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 0.8526 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 -0.3749 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8566 -0.9323 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 1.2002 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5633 -2.1799 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 2.5054 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 0.8253 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -1.1426 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 -1.4747 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -0.6155 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -2.6456 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -0.9272 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 -2.9572 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7461 -2.0982 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 1.2467 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 3.1182 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 2.3408 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8580 1.7243 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6706 0.9641 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1819 2.6879 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -1.6918 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 -1.0689 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2401 -0.0646 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0403 -0.7903 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4172 -2.3471 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6400 -2.0930 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2082 -3.0686 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 3.4260 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 0.9093 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 0.2810 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -3.3261 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 -3.8682 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8027 -2.3461 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 17 2 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 21 1 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 26 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 31 50 1 0 0 0 0 M END > 53347940 > 1 > 1 46 33 42 65 52 57 60 21 86 85 15 87 76 22 36 73 50 62 53 27 63 81 69 61 37 74 32 24 68 13 58 12 59 23 77 40 49 14 64 26 48 31 35 16 71 84 47 75 72 45 44 83 55 43 82 39 67 10 56 78 28 38 70 54 20 25 79 66 51 7 3 6 80 34 9 19 11 2 17 8 4 29 41 18 30 5 > 40 1 -0.08 10 -0.49 11 0.14 12 0.3 13 -0.14 14 0.12 15 -0.15 16 -0.15 17 0.57 18 0.05 19 -0.15 2 -0.34 20 0.06 21 0.17 23 -0.11 24 0.44 25 0.54 26 0.09 27 -0.15 28 -0.15 29 0.08 3 -0.34 30 -0.15 31 -0.15 32 1.3 37 0.15 38 0.15 39 0.15 4 -0.34 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.36 8 -0.48 9 -0.57 > 8.6 > 9 1 10 donor 1 22 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 9 21 23 24 rings 5 8 11 12 13 14 rings 6 13 14 15 16 18 19 rings 6 26 27 28 29 30 31 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032E066400000001 > 93.5925 > 45.758 > 10 15 18409164424609904090 10391435 84 18334573573009110787 10674148 151 18186522095600404425 10835480 77 18337947892279341620 11315181 36 18271806801187377313 11409948 8 18340200912179640016 11719270 70 18409728452837305086 12082328 90 18410572860777576229 12516196 113 18341892957031503572 12522641 24 17489303152763519016 12717326 120 17096939168547912083 12758862 11 18263356994003736957 13685833 64 18412546492248621515 13692114 37 17895191074762288898 13811026 1 18335139790984127899 14142895 15 18336547213544864300 150020 25 18337108969433794438 15183329 4 16009036055230177599 15392192 104 16200433593506735975 15419008 91 18188755189365673749 15444296 7 18339926012291652294 15510794 2 18408602539460147507 15728490 51 18272649082163788222 15890870 6 18411140282383192204 16067689 302 18343585144070599348 18335252 98 18413108364228581002 18608769 82 18408603682570457155 19841028 212 18116431436331117130 2026 5 18411420575716804647 20721686 124 11819266750774921272 21049683 271 18411701010594030880 21130935 74 18269558251666909475 21267235 1 18408045105135914019 21792938 169 18126274488478191613 22149856 69 17988086586818702656 23424782 7 18409167709948421684 23559900 14 18410287021718921417 24771750 20 18118693355567910180 3004659 81 18041000604968918885 335507 130 18411416241545267596 3383291 50 18334017203288836027 34797466 226 17561367271326007564 4066623 53 15285359530973674926 4073 2 18333735701713626466 437795 51 18201714077034949992 4461854 278 17846502551973419071 44880568 143 18114464444356927565 59682541 35 18342731932254500048 6201320 215 14852427854376806967 6691757 9 15554438605931283405 9962374 69 18269267023716041087 999808 66 18410296892043988223 > 608.02 29.94 3.08 0.86 8.2 0.33 -0.05 10.52 2.18 -1.66 -0.3 -0.11 0.01 3.22 > 1318.491 > 336.6 > 2 5 10 $$$$