392702 -OEChem-04262413273D 48 51 0 1 0 0 0 0 0999 V2000 -3.8490 -2.2829 -0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 -0.3890 1.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -1.8017 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 -0.3909 1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 3.0184 -1.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 0.5753 -1.6017 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7836 2.4262 0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0258 2.0447 -2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 0.2527 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 2.1001 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 1.2093 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 0.3420 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 1.0580 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -0.9230 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 0.9920 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -0.6180 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 0.7922 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 -1.1346 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -0.1811 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 -0.8663 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -0.1603 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -3.3993 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 0.0842 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 -3.1405 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 0.3926 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -0.0590 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 3.1903 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 2.3473 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 2.1180 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 1.7649 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 3.0322 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 3.7610 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6616 -1.6681 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 1.7260 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 -1.1766 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 1.3351 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -3.1615 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 -3.7002 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 -4.2329 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 1.1706 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7036 -0.1614 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -0.4031 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -3.5224 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 -3.1920 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 -3.7642 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6181 0.0883 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 1.4557 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 0.2225 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 392702 > 0.8 > 1 4 3 2 > 30 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 24 0.28 25 0.28 3 -0.36 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.9 6 0.29 7 0.41 8 0.27 9 -0.14 > 4.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 12 13 16 17 20 21 rings 6 9 11 14 15 18 19 rings 9 5 6 7 8 9 10 11 12 13 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0005FDFE00000001 > 121.7596 > 45.688 > 10369192 42 17916859253695468444 10764073 3 17414168914589872029 10948715 1 9223235130604109029 11370993 144 17774726346605776546 11552529 35 17560508620551879903 11640471 11 12319453255755350845 11796584 16 17748829622615235707 12553582 1 18259707795750018959 12596602 18 16558465391764536930 12633257 1 18131347544153338321 12670546 177 12757153480470407355 12714826 92 17895191069722638853 12892183 10 17774719865299602010 13103583 49 18341615953368858771 13140716 1 18127987484681042443 13544653 18 18412821395650997964 13583140 156 17489294326183381161 13911987 19 14420429834624208142 14341114 176 18060425694166358178 14787075 74 18335698395100428888 14790565 3 17694219272118656352 15064986 96 16773527607073277470 15163728 17 11239737299971742635 16945 1 17846213401436092141 17349148 13 14996562838178760776 17980427 23 16415193512328378761 1813 80 18040442083079482612 18186145 218 11819271139961600940 19141452 34 18342459253339370571 200 152 16153703202770492576 20600515 1 18271539640898996021 20775530 9 18118399540965417646 21033648 29 18270670979663663593 21421861 104 17836659887095027635 21756936 100 15769195272480981792 21857420 4 13486502660514619443 22122407 14 15769780186364737139 22393880 68 11891323266543045386 23227448 37 10014707576526499931 23559900 14 17559422243097314109 2838139 119 9871755710587099394 314173 85 18334011687816805365 4325135 7 18259987094022335656 463206 1 17603861234543176515 474 4 12175628394836834817 5104073 3 18128259085258817539 56633871 153 18341341002775258323 7097593 13 18058729255262321287 7970288 3 17603589638144214451 > 486.03 10.34 3.02 1.55 1.19 1.4 0.28 6.31 -5.18 -0.59 0.5 0.43 -0.54 0.66 > 1062.79 > 263.3 > 2 5 10 $$$$