68986369 -OEChem-04232409073D 46 48 0 0 0 0 0 0 0999 V2000 1.2200 -2.7892 0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 2.3995 -1.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 1.2871 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -3.3915 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 -1.2865 -0.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -1.2181 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 -0.5879 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -1.2071 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 0.8282 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 -0.8236 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -1.5609 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -2.3061 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 1.0688 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 1.8967 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -2.3864 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 0.4470 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 1.1596 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 -1.3817 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 0.6014 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 -0.6692 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 -3.2625 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 2.3779 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 3.2057 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 3.4464 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 3.5075 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0960 0.6450 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1265 -0.6043 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 -1.2008 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6007 -2.2149 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 -0.6128 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 -0.4897 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 0.2462 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0179 1.7218 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 0.8954 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 -2.3686 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.1647 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 -4.2462 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 2.5653 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3457 4.0376 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6098 4.4656 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 4.4238 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 3.5569 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 3.4347 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 0.4716 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 -0.2705 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 1.3315 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 13 32 1 0 0 0 0 14 23 2 0 0 0 0 14 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 68986369 > 0.8 > 1 75 37 92 77 18 68 97 8 70 62 50 49 12 5 73 61 22 67 101 66 38 48 41 58 100 32 91 13 25 27 98 52 71 35 72 3 99 14 53 21 43 11 57 86 59 65 42 103 96 17 31 76 28 19 10 84 83 88 55 47 29 51 23 2 26 34 102 69 74 80 94 4 64 79 30 7 93 33 6 85 89 45 78 40 81 44 15 60 36 87 20 9 82 56 95 63 54 46 90 16 24 39 > 36 1 -0.28 10 0.05 11 0.43 12 0.14 13 -0.15 14 -0.15 15 0.72 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 3 -0.36 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.73 6 -0.57 7 0.14 8 0.3 9 -0.14 > 8 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 6 11 12 21 rings 6 10 16 17 18 19 20 rings 6 9 13 14 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041CA60100000001 > 71.5432 > 35.527 > 100830 39 18411419522789518184 10670039 82 18342450465445743403 10951579 204 18270137725420173204 12107183 9 18262789663056839714 12978246 48 18410860945276672401 13177829 73 18411417319650571810 13590594 115 17328307943981505643 14117953 113 17978790104136824701 14251764 38 18339646740759679844 14251764 75 17912374126226664049 14739800 52 18199164300679555490 14790565 3 18408605881113333486 14931854 50 18130217160965653613 14932702 115 18129948991296771713 15475509 8 18267593399520707510 155225 5 18342739568032099993 16112460 7 18333725798114932922 21049683 271 18338505470510038111 21734292 116 18340206405332469745 23569943 247 16734638967863650682 245318 6 18041579004199584813 2838139 119 18342171206751402294 325973 47 17039786167437019213 338550 245 18335424569017821892 397830 11 12107794059996361478 445580 204 18342453751153773018 44802255 64 17274822523550378830 474 4 18334857165309668219 5047190 36 17978251377868310233 5047190 69 18201428208497035200 5048184 11 18339928113021230609 5104073 3 17823688858254111370 6299153 45 18337104554482065210 6328613 192 18188215433258582356 636775 72 18268985570278042432 6371009 1 18410000053098951533 6700243 42 17410529844402737534 7288768 16 18041001713666996355 7808743 9 18412823577842862203 9980921 221 18127439837686197500 9981440 41 18408046204242094635 > 501.63 15.18 4.62 1 8.27 0.6 0.04 11.06 0 -3.32 0.31 -0.56 0.23 -1.94 > 1079.269 > 277.2 > 2 5 10 $$$$