441335 -OEChem-05132421173D 56 59 0 1 0 0 0 0 0999 V2000 1.4327 -0.0891 -1.8562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0026 -2.4613 -0.6598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 0.1944 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -2.1106 1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2764 0.1176 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 -0.1346 -1.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 -0.1484 0.2838 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9150 1.0752 -0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5048 0.9341 0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2280 -0.3402 -0.0233 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1316 0.3509 -0.3824 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7742 2.2635 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -1.3868 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 1.8436 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3120 -1.6089 0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6956 -0.4819 0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3294 2.2212 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -0.3927 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 2.0834 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 0.8494 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 -0.4270 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 2.7816 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -0.7719 2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -1.6448 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 0.9509 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3515 -1.8871 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -1.5446 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -0.2358 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 1.1839 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.8038 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 2.4372 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 3.1857 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -1.2999 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -2.2885 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 1.9447 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 -2.4165 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 3.0563 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 2.5013 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 0.3859 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -1.3435 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -0.4299 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 2.0384 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 2.9915 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 2.8210 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 2.4575 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9131 3.7999 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -0.1333 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -1.8116 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -0.6097 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 -0.6841 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -2.6364 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -2.9306 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 1.9066 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 -2.4774 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 -2.1057 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 -2.4157 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 50 1 0 0 0 0 4 15 1 0 0 0 0 4 52 1 0 0 0 0 5 21 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > 441335 > 0.8 > 1 2 > 23 1 -0.29 10 0.29 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.29 20 -0.28 21 0.45 24 -0.29 25 -0.14 26 0.35 27 -0.14 28 0.54 3 -0.68 4 -0.68 5 -0.57 50 0.4 51 0.15 52 0.4 53 0.15 56 0.15 6 -0.57 > 3.4 > 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0006BBF700000001 > 106.8763 > 50.84 > 10076449 9 17703801344814252436 10366900 7 18040434425236910721 10498660 4 18335698287246458072 10863032 1 18338510842063438088 11578080 2 17315063356188791263 11961588 58 17386009533044517378 12011746 2 18408889542328611556 12107698 1 18413108376675698116 12166972 35 18260272966533822476 12236239 1 17967536731812659278 12403259 226 18413383241814232969 12403259 415 18341889684219269760 12616971 3 13758352288770350050 12788726 201 18334006220787953915 12916754 54 18273215317930500377 13140716 1 17474655626193316609 13224815 77 18260266330555921273 13782708 43 17131830975617092503 13944108 23 16388439834181787989 14787075 74 18334858354651365515 14955137 171 17632297921299887945 15142383 8 14979689762001841363 15196674 1 18411417280653176208 15238133 3 18042393648179822928 15788980 27 13686292465681169170 16945 1 18272077327669601000 17349148 13 17749107790240216211 17492 89 18413100645909177703 18608769 82 18262527020873061114 19591789 44 18412541020281081267 19862831 5 18412263896322571344 200 152 17632578257640636721 20028762 73 18131346453385490159 20691752 17 17385440990474302344 21033648 29 18335695044461870736 21267235 1 18341618170036459951 21279426 13 18267023856490955564 21857420 4 15402112457179817422 221357 26 18413387656939814733 22393880 68 18409159987428580852 23522609 53 18054543349802856961 23557571 272 18273500057129711759 23559900 14 18343297050655209232 296302 2 14923948946685324168 350125 39 18410015416634663281 46194498 28 18059581329872209716 465052 167 17775291577545580550 474 4 17168438150844909356 5104073 3 18201714033420307912 59755656 215 18411138017895762175 633830 44 18336819797590872060 7495541 125 17561080332454576946 9709674 26 18337952397504187241 > 556.49 11.82 2.59 1.42 0.06 0.64 -0.13 -3.69 3.54 2.13 0.05 -0.54 -0.19 0.3 > 1181.927 > 311.4 > 2 5 10 $$$$