67851586 -OEChem-04262402143D 43 45 0 0 0 0 0 0 0999 V2000 2.7139 0.5941 1.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -1.2275 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 1.9118 -1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 0.4318 1.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -1.0138 -1.1064 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 2.9029 0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 -0.0239 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -0.5783 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 0.1989 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 0.1841 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -0.8018 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 -0.2848 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 1.1944 2.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -0.8397 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 0.4854 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 -0.4229 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 -1.5301 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1995 0.0103 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 -2.0053 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6888 -1.2351 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 0.8111 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 -1.2617 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 1.7924 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 1.2065 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1435 -0.8665 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 0.3676 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 0.7369 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.5411 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.5756 3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 2.1051 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 1.4917 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -1.4074 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 -2.1434 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 0.6004 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 -2.9750 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6247 -1.6051 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 1.4757 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -2.2264 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 2.1673 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 -1.5194 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 0.6754 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 2.8223 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 3.8370 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 11 2 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 23 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 10 2 3 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 3 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 67851586 > 0.6 > 1 2 5 3 4 > 40 1 -0.57 10 -0.18 11 0.62 12 0.03 13 0.3 14 -0.18 15 0.09 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.37 3 -0.57 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 -0.47 40 0.15 41 0.15 42 0.37 43 0.37 5 -0.54 6 -0.8 7 0.12 8 0.12 9 0.62 > 3 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 6 12 15 17 18 19 20 rings 6 16 21 22 24 25 26 rings 6 4 5 7 8 9 11 rings > 26 > 0 > 0 > 0 > 2 > 0 > 1 > 4 > 040B554200000001 > 101.3252 > 40.597 > 10 15 18342167917481583144 10595046 47 18113901576318392774 11089746 13 16515401889238337396 11315181 36 17240488030361898743 12107183 9 17391901557690259360 12107698 1 18260548956631723517 12166972 35 18342742935956021804 12236239 1 16805322206140565339 12403259 415 17917985088175085985 12553582 1 16773799182054931010 12596602 18 17458625657023954228 12670546 56 17530963566555658884 13533116 47 16660634134600733618 13583140 156 18411135839999384722 13673619 4 18130509747133223611 13782708 43 18342175591628707455 13862211 1 17346881152316942146 13911987 19 17775289373810639156 13947920 75 17821723927974856329 14840074 17 15410897357501537116 14849402 71 13901608797701023474 15183329 4 17531245037633125826 15537594 2 15913329078549047708 15788980 27 18113904853425957938 17349148 13 16774079566089024818 17844677 252 18261399957388569220 17980427 23 17895204289779695453 1813 80 16056611961992630640 19489759 90 17967816041651086031 21033648 29 18059842961535776737 21033650 10 17751944440151125388 21267235 1 16916795114227419922 21641784 216 17916324817344376784 21792961 116 18131355163615231710 23198884 109 17748825211198395867 23402539 116 17458345259941915470 23536379 177 18113617880875323114 23557571 272 18410577267039546605 23559900 14 18187641474913266025 23569914 152 15331543133925048508 23569914 2 17466172713723746572 23569943 247 16082475667366182698 24771293 8 14620495854165761786 24771750 20 17270596108185971184 329604 57 18341898506319329568 3633792 109 16660628641037387711 3737641 26 14907357260345476884 404807 14 17105362179316094058 5283173 99 18410292471837078944 59755656 520 14996005454302196729 7495541 125 18342739658531484456 7808743 9 18117555124883592421 > 502.52 15.42 1.85 1.52 12.27 0.75 0.5 -1.28 -1.94 -2.26 -0.16 -0.08 0.38 0.54 > 1105.762 > 267.6 > 2 5 10 $$$$