632255 -OEChem-09042102103D 45 47 0 0 0 0 0 0 0999 V2000 -0.1861 0.1594 -0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 2.4011 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4524 2.2464 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 -2.4954 0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6900 -0.2020 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -3.5518 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 1.8908 0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1303 0.0128 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 -1.2192 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 0.0195 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -0.9821 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 1.1859 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -1.3019 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 -0.7181 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -2.4330 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 1.1077 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 -2.2290 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 -0.1336 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 0.4742 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -1.6595 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 0.7234 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -0.2188 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 -1.4103 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 3.0715 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 2.6932 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 2.9971 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9453 -0.4282 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -3.1186 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 1.2180 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 -2.5894 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -2.1461 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 -3.2290 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9464 -1.1370 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 2.4735 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 3.2814 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 4.0204 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4994 1.9395 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0047 2.9203 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 3.6068 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 3.2688 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 2.7629 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 3.8487 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 -1.5146 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 0.0676 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9831 -0.1656 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 15 2 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 632255 > 0.8 > 1 2 8 3 7 9 5 6 4 10 > 33 1 -0.16 10 0.08 11 0.05 12 0.08 13 0.08 14 0.03 15 0.47 16 0.08 17 -0.14 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.45 33 0.45 4 -0.53 5 -0.53 6 -0.57 7 -0.36 8 -0.36 9 0.09 > 5 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 9 10 11 15 17 rings 6 14 19 20 21 22 23 rings 6 9 10 12 13 16 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0009A5BF00000001 > 124.1852 > 55.874 > 10319926 262 18338784698585928250 10411042 1 17977105987795335467 10498660 4 18337952294662582569 11112241 14 15981989362019914280 11405975 8 18336262436023042058 11595378 159 17603856789494123520 12107183 9 17973433314046917602 12166972 35 18040438827979815908 12236239 1 17530966899767129454 12390115 104 18270132210106579777 12403259 415 18410014312543069285 12596602 18 16805893995231387282 13402501 40 18343300375096864568 14117953 113 18189052005965468573 14341114 176 18409733989108171800 14790565 3 18197788700323175897 15042514 8 18191311687861766819 15196674 1 18411419552859570368 15961568 22 18116153458032661996 17844677 252 18337398235428406184 20510252 161 18413393124707638819 20645477 56 18409171008330558094 20715895 44 18191296083860478037 21033648 29 18411128130459339521 21065198 57 18411139164884424326 21133410 127 17971745833870836636 21236236 1 18412263943625246743 21279426 13 18268433434366229758 21315763 129 18411136970050283750 21315764 268 18335134315000941892 21623110 236 18341623654314175401 21859007 373 17679849432658532524 221357 26 18130792231084279052 23227448 37 18340486771837833508 23402539 116 18412259553746722838 23557571 272 18341339967344586270 23559900 14 18270963432281019422 283562 15 18340207376337535025 2838139 119 18410567383797267079 335352 9 18411419497478436214 350125 39 18411421730861566156 3545911 37 18412547604592397150 392239 28 18411990151896454313 4073 2 18114749343282071514 4214541 1 18410857663915922026 5104073 3 18263650575917658075 5283173 99 18409446994322928344 59755656 215 18341054030340064286 9709674 26 18343028778745719758 9981440 41 18260272914984094395 > 508.69 13.75 3.55 0.81 11.63 0.76 -0.07 3.89 -0.46 -2.43 0.12 0.02 0.25 1.21 > 1112.838 > 276.7 > 2 5 10 $$$$