69943541 -OEChem-04242408153D 53 53 0 1 0 0 0 0 0999 V2000 1.0244 -1.4507 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 0.2869 0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -1.7380 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -4.2984 -0.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 2.9291 1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 1.9043 -0.6009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 0.5901 -0.0058 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0712 -0.1119 -0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5894 -0.2597 -0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4362 -1.7028 0.0812 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0972 -2.2724 -0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1652 0.6045 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.0197 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -3.6853 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 0.6850 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 0.0029 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 2.9616 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 0.6854 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5291 -0.0164 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 4.2070 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7658 0.6862 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0473 0.0122 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 0.7169 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 -0.1546 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 -0.2484 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 -2.3059 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -2.2784 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 1.6577 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 0.5864 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 0.0005 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -1.0750 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 2.0321 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -3.6836 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -4.2928 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 1.7348 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 0.6773 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 -0.2736 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 -1.0516 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 0.0257 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -2.6672 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 0.6814 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2678 1.7346 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5141 -1.0600 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5804 -0.0313 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 -5.1974 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 4.3879 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 5.0670 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 4.0916 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7321 0.6827 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7763 1.7343 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1274 0.0299 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9187 0.5301 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0837 -1.0307 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 0 0 0 4 45 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 69943541 > 1.2 > 1 15 6 30 24 71 12 64 19 35 63 62 41 8 75 60 56 76 58 46 16 33 67 49 43 42 4 73 70 40 28 61 52 27 48 36 47 26 37 31 59 68 17 55 44 9 45 14 57 22 66 38 20 72 50 32 11 23 21 65 29 7 2 74 54 13 18 3 69 34 39 53 25 51 10 5 > 18 1 -0.56 10 0.28 11 0.28 14 0.28 17 0.57 2 -0.68 20 0.06 3 -0.68 32 0.37 37 0.4 4 -0.68 40 0.4 45 0.4 5 -0.57 6 -0.73 7 0.3 8 0.28 9 0.28 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 1 7 8 9 10 11 rings > 22 > 4 > 1 > 0 > 0 > 0 > 1 > 2 > 042B40F500000001 > 31.2074 > 55.839 > 10162869 55 18341037602253401645 10165383 225 18260554476324225196 10411042 1 18121781617626579982 10595046 47 18343021104261276881 12616971 3 18131060533681279469 12730499 353 18336273413574120715 13533116 47 18410296874621116547 13785724 45 17696202404837790359 13955234 65 18410572868739724331 14170010 4 18410855460624358840 14461889 52 18189056563874516723 15183329 4 12252185144123754303 15250474 111 18201706380796843463 15475509 35 16588569929917313984 17492 89 17981326694969033343 17844677 252 18338522941862361397 19427546 62 18337392754944751847 20157964 124 18410857668443114897 20645477 70 18262519191490584391 21049683 271 18262526884130076262 21197605 99 18264497354996945547 21344244 78 18200300022802018672 2255824 54 18411139134650361076 23081809 10 12179848317213893361 23522609 53 17845396439603147721 23557571 272 17240481373785186621 23559900 14 18407762534188331403 23845131 108 18265614479556692771 239999 70 18201728327140534207 255183 451 17913218567714244526 3060560 45 18412549791116106934 3178227 256 18335417967968884338 4073 2 18262241144572788731 44555599 121 18200323118055076593 495365 180 18411697724922047696 6025842 7 18411141337842015975 621550 34 18261106383573661581 8272917 22 18412829074957649142 8988823 20 18335702719958227559 9849439 229 18053376892683498440 9999458 23 18409732880737461236 > 418.42 17.13 4.33 0.83 57.34 0.45 0.12 -4.7 1.63 -9.29 -0.61 -0.5 -0.05 -0.47 > 810.685 > 251.9 > 2 5 10 $$$$