72401 -OEChem-10201913323D 48 51 0 1 0 0 0 0 0999 V2000 -5.4140 0.4799 1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -3.1205 0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 2.6663 0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 -2.6776 -0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 -0.8701 -1.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 1.3917 -2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 -2.1400 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 3.0280 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 -1.7662 -0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 0.0661 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9206 -1.3634 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 1.0128 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -1.8903 0.3559 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7208 0.4613 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -0.9055 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 1.3467 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -1.3491 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 0.1261 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 0.8897 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -0.4577 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -0.9556 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 1.8431 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 1.4726 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -0.0041 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 1.3466 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -0.4628 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 2.2388 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 0.4298 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 1.7777 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -2.6142 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7579 -2.0455 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 -1.4071 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.2174 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 1.9801 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -2.1410 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1039 -0.1943 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -2.9121 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 2.2065 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 1.8207 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 2.9687 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -3.1350 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 3.2943 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 0.0828 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 0.8084 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 2.4706 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2755 -2.4024 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 -3.6518 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -2.4880 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 36 1 0 0 0 0 2 13 1 0 0 0 0 2 37 1 0 0 0 0 3 16 1 0 0 0 0 3 40 1 0 0 0 0 4 17 1 0 0 0 0 4 41 1 0 0 0 0 5 18 2 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 26 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 72401 > 0.8 > 1 2 > 37 1 -0.68 10 0.34 12 0.14 13 0.42 14 -0.14 15 -0.14 16 0.08 17 0.08 18 0.45 19 0.09 2 -0.68 20 0.09 21 0.4 22 0.4 23 0.34 24 0.09 25 0.09 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.28 36 0.4 37 0.4 4 -0.53 40 0.45 41 0.45 42 0.15 43 0.15 44 0.4 45 0.15 5 -0.57 6 -0.68 7 -0.57 8 -0.57 9 -0.36 > 3.8 > 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 11 12 13 14 15 rings 6 14 15 16 17 19 20 rings 6 19 20 21 22 24 25 rings 6 24 25 26 27 28 29 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 81 > 00011AD100000001 > 107.8257 > 81.297 > 105312 117 17894901937151561815 10693767 8 17987783151511184151 10763959 59 17967814942419495044 10906281 52 18129120977478115233 11578080 2 17386558059849088215 12236239 1 17632866317403631465 12403259 415 18186523189856747669 12403260 363 18270400478143036898 12788726 201 17559974146220991336 12838862 33 18341882023189726984 13140716 1 18340781411000433707 13402501 40 18411143562344976857 13782708 43 17967540085992876611 13944108 23 17324904981970341941 14790565 3 18197232368428911745 14856354 85 14634877456965185379 15183329 4 18342176656732604525 15196674 1 18341058500994655522 17349148 13 17989494012819869890 1813 80 17386011710429594956 19958102 18 18260824843660647492 200 152 17704076204755460593 20028762 73 17988078886201635374 20511986 3 18341599456726521902 20715895 44 18260541182756722605 20775438 99 16478765234578938639 21033648 144 18410575119160032621 21033648 29 17821444656042244093 21033650 10 16298671564334978676 21267235 1 18270417030994715194 21279426 13 18408324358839436534 21315764 371 14979954766000589590 21521239 73 18059277851751596559 21857420 4 13209421800061873493 21859007 373 17823397328685244076 22393880 68 18335409193282373623 23402539 116 17846503638261845257 23559900 14 18341052999421150256 23569914 152 17264970593784719444 24771293 8 17917986218400890264 3004659 81 18333739001208338870 335352 9 18340778077963029468 34797466 226 16371306496698436116 350125 39 18412271627727713296 3680242 22 18338526235701143562 4015057 19 18343299305681721609 4073 2 18189345730736974554 46194498 28 17896040026038869133 508706 21 18040988575372061189 5104073 3 18341059587727078594 5283173 99 18260825986296073221 59755656 215 18411707595526877764 9709674 26 18200046044601672566 > 564.56 13.31 3.03 1.22 1 0.62 0.58 -1.11 3.96 1.71 -0.38 -2.24 -0.34 1.22 > 1269.965 > 291.9 > 2 5 10 $$$$