56443013 -OEChem-04252409083D 43 45 0 0 0 0 0 0 0999 V2000 1.4615 2.7780 1.5819 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -2.8478 2.2710 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 -3.7005 0.3829 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -1.4859 0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -0.2296 -1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0096 -0.4880 0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 1.5000 0.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 0.8694 -0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 -1.3191 -0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 0.6748 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 1.2824 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 0.7541 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -0.6875 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0178 -0.2221 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 1.4669 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -0.3429 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 1.5879 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 0.6259 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 2.3058 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 1.9719 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5464 -1.2577 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 0.9955 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 0.8967 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 2.0927 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 -0.4656 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2430 -1.3879 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -2.6060 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7650 -2.7613 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8653 2.5300 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 -1.2970 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 2.7892 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 2.8599 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 2.1403 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 -2.3180 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 1.1667 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8806 1.5128 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 3.0434 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3253 -0.9104 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 -2.1711 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 -2.4680 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8505 -2.7879 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5243 -3.0001 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3115 -3.5055 0.0074 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 27 1 0 0 0 0 3 27 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 18 2 0 0 0 0 6 26 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 19 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 19 31 1 0 0 0 0 20 24 2 0 0 0 0 20 32 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 28 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 56443013 > 1 > 5 29 95 30 55 97 31 83 39 85 100 32 49 36 44 38 3 56 87 12 26 69 78 68 104 72 53 24 67 28 40 50 75 35 105 73 76 71 37 34 9 54 52 106 94 25 98 79 46 22 92 58 99 90 42 101 18 103 59 82 77 48 81 66 88 65 70 2 86 33 51 74 17 45 1 20 63 47 107 64 16 8 80 57 21 15 60 89 19 4 91 23 43 14 96 102 27 62 61 7 84 93 41 6 10 13 11 > 39 1 -0.08 10 0.05 11 0.17 12 0.09 13 0.08 14 0.12 15 -0.15 16 -0.15 17 0.44 18 0.54 19 -0.11 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.96 28 0.06 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.36 5 -0.57 6 -0.57 7 -0.49 8 -0.57 9 -0.55 > 8 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 5 1 8 11 17 19 rings 6 10 13 15 21 23 25 rings 6 12 14 16 20 22 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 035D408500000005 > 82.8591 > 40.597 > 10299344 5 18411143532486044637 10595046 47 18335706018092710428 10693767 8 18193286192123972302 11135609 127 8358249315858603231 11524674 6 15985108535612120829 11646440 116 15841557370350742465 12107183 9 17761213211061535560 12166972 35 18272375312596393993 12616971 3 16486970743791413701 12788726 201 18057330483536340304 13073987 5 17917429856463077177 13533116 47 18408880750604546355 13617811 41 17822007648734595565 13668630 136 17918001563643220684 13685833 64 17989491835271918404 13782708 43 17988921211013545637 14347332 77 18410848842332963345 15183329 4 18341615889155449377 15250474 111 18409158900807506498 15348495 7 13182729373101804181 15352257 5 18408324402205879691 17134984 74 18259704527633341058 19319366 153 18333730213616145630 1979834 28 16917066612359099574 20567600 247 18335702723694064768 21033648 29 15122936275941664152 21150785 3 16298385803634585901 21267235 1 17989214762715807557 21859007 373 12534807997719720203 23522609 53 18125192439534034337 23559900 14 18262519337704153849 25222932 49 18413670210370392926 3004659 81 18411423874166519020 3411729 13 17346016984139927048 397830 11 12103271785771852285 4073 2 18193556890035336673 439807 62 18409730651760242799 44880168 125 16917348095709408972 465052 167 17775290460812203868 5104073 3 17917990577623572449 58260988 587 16486682693788933392 6057620 51 18335991959925326732 6697151 62 17773855594112527233 8863177 126 18129381664855298151 > 532.98 21.37 3.31 1.3 28.05 1.62 0.32 12.52 -6.16 -1.11 1.65 -2.43 0.33 -1.81 > 1141.182 > 297.5 > 2 5 10 $$$$