54684445 -OEChem-04262401493D 45 47 0 0 0 0 0 0 0999 V2000 1.0476 -1.4631 -0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 3.0092 -0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 -2.0376 -0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 2.0523 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 0.7586 -0.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 2.4795 -0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 0.3362 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 0.0354 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 -0.3763 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 -0.2660 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 0.2139 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 2.1369 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 1.6454 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 0.5896 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 -1.7225 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -0.6848 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 0.2095 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 -2.1029 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9433 -1.1369 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 -0.3026 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -1.1528 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4387 -0.7507 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7478 0.4939 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 -1.6147 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0804 0.8745 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7945 -1.2343 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1037 0.0104 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 1.1258 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -0.5483 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 0.9130 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 -0.7539 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 3.4715 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 1.6417 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 -2.4839 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 0.9616 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1907 -3.1511 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9803 -1.4329 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 0.6984 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 -2.2260 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 -2.2204 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9922 1.1904 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 -2.5880 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3220 1.8403 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5915 -1.9069 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1413 0.3059 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 40 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 54684445 > 0.8 > 1 6 4 2 3 5 7 8 > 41 1 -0.57 10 0.62 11 0.03 12 0.69 13 0.62 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.53 32 0.37 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 0.45 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.42 6 -0.49 7 0.3 8 0.14 9 -0.14 > 5.4 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 donor 6 22 23 24 25 26 27 rings 6 5 6 10 11 12 13 rings 6 9 14 15 17 18 19 rings > 27 > 0 > 0 > 2 > 0 > 0 > 1 > 11 > 03426B1D00000001 > 89.0041 > 40.597 > 10 15 17060617815220101568 10050765 1 18051694343365398011 10076449 9 17675925391311711524 100830 39 18336544903111512797 10299344 5 18410012135021166930 11456790 92 18200607968774991633 11719270 70 18131355210644036311 12107183 9 18413108385613935119 12592606 108 18409727391854139627 13248334 5 18192151723172292124 13673619 4 17530961384448853892 13685833 64 18334011692523242074 13862211 1 18410576197423690079 13885169 127 18335137562402379877 14123256 10 9655578513388996027 14150022 121 17346322553155200673 14216079 64 18410009918976460026 14251764 18 18413109476181953639 14251764 46 18060137640212457163 14347424 109 18272929453819226704 14675019 173 17530965795886974661 14849402 71 18269275827624246057 15131766 46 16269086116488572240 15301273 46 18202844340243228794 15347591 1 18045506563292918535 15461852 350 16630520770105196759 15849732 13 18272087205730625327 18006028 8 18410009944308095644 18335252 98 18410572873926033450 19301679 30 18268710511813380678 19841028 212 17385997313995177314 20157964 124 8646775504478773160 21130935 74 18341893051605446739 21150785 3 11818995179738754731 21267235 1 18409167697543431340 21304253 13 18272931639356589745 21315763 28 18411982499172074119 21583282 1 17532669025376444996 21792934 111 18412818097122013008 21792961 116 17968365754383595142 22224240 67 16773793705829528926 22311459 1 18409730664207665182 23522609 53 18120123712594617253 23559900 14 18115025345510188465 23569917 315 18340208596257115887 249057 3 15574721321564695818 28498 318 18261107465831287383 3004659 81 17894346696379554220 335352 9 18410012165027831599 3383291 50 18260829310442875699 350125 39 18411982476790441572 4073 2 17897449612466264731 4340502 62 14764352647305890308 5104073 3 18269563908871607177 6138700 20 18335421266488229259 6691757 9 16558753455775266711 > 522.21 24.91 2.3 0.76 3.85 1 -0.04 -10.78 -5.35 -1.08 0.23 0.07 0.02 -0.77 > 1129.785 > 281.5 > 2 5 10 $$$$