3054741 -OEChem-04262409103D 44 47 0 1 0 0 0 0 0999 V2000 0.5631 1.1364 -2.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6049 1.5225 1.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -0.6320 -0.0553 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7922 -1.5558 0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0047 -2.0388 -0.6674 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9409 -0.9110 -1.1124 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0830 0.3227 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 -1.2235 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 0.2891 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -0.2464 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 1.2183 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 1.5505 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 -0.2822 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 0.3425 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -2.7010 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -2.5411 -1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 0.6106 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 0.0579 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 1.7788 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 1.2231 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 2.0794 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -2.8989 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -1.2475 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -0.6449 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -2.1541 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -0.8104 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -0.0671 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 1.2982 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 0.7737 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 -0.2486 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 0.8822 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 1.8317 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 2.3924 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5245 1.4316 2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -2.8749 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -3.6394 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 -2.4916 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 -3.4420 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 -1.7979 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -2.8096 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 -0.5830 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 2.4695 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 2.9873 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 0.8223 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 1 0 0 0 0 2 44 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 M END > 3054741 > 0.6 > 1 3 4 5 2 > 26 1 -0.57 10 0.27 11 -0.2 12 -0.2 13 -0.14 14 0.42 17 0.09 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 24 0.1 3 -0.81 31 0.1 32 0.1 33 0.1 34 0.1 4 0.14 41 0.15 42 0.15 43 0.15 44 0.45 6 0.33 7 -0.19 9 0.37 > 3.4 > 6 1 1 acceptor 1 2 donor 1 3 cation 6 13 17 18 19 20 21 rings 6 3 4 5 6 8 10 rings 6 4 5 6 13 14 17 rings > 21 > 3 > 0 > 0 > 0 > 0 > 1 > 5 > 002E9C9500000001 > 66.8977 > 32.011 > 10610426 29 13118008789906735205 10863032 1 18060700567641392479 10948715 1 18202002088371389163 11132069 177 18113620070902397301 11578080 2 17843433823361309846 12173636 292 17916009339079018990 12403814 3 17984985053163478402 12633257 1 18187637042470548320 12892183 10 17313102995227848920 13004483 165 17553464183039726742 13140716 1 17605854709422219497 13544653 18 10809353221543728880 13965767 371 17246399877010360777 13994607 96 17417255462693302216 14142880 1 18263345031885872916 14178342 30 18041566944021393322 14787075 74 18342731923559453361 15163728 17 17773620280752808192 15209294 21 18260545623800112960 15295992 7 18059567019041315856 15534591 1 18339067255261283634 16945 1 18041858267083404207 17980427 23 18262525896119013893 1813 80 13768215934985623810 18981168 100 17486184993642520992 19765921 60 16845290488733843567 19784866 140 11384116328084121117 19862831 5 14189570841016389656 21339142 149 18337662130771840374 21452121 103 18192152586158979361 21524375 3 18411975828133055475 21731228 192 18334858290158206235 22112679 90 17604438534039906878 23227448 37 17986665072855850936 23402539 116 18265891539803460095 23419403 2 17342982262304297935 23557571 272 18196115393263363811 23559900 14 18337973207391045454 25 1 17632573821197876352 27216 239 18270674406635563160 2748010 2 17461162041587138903 2838139 119 17489300850408009312 3729539 64 17841175268039504558 4072396 5 17095529453033996145 427121 178 18264219027686924105 474 4 17917151602442423257 58807428 26 18041003912220461203 633830 44 17489030331713100005 90316 7 17167852063523038412 > 415.45 7.14 2.54 1.79 7.23 0.99 0.4 -5.86 -3.21 -1.89 0.19 -0.21 0.22 0.27 > 902.026 > 226.1 > 2 5 10 $$$$