44825388 -OEChem-04202410393D 48 51 0 1 0 0 0 0 0999 V2000 -4.1001 2.3415 2.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -3.7577 -0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 -0.7996 -0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 -1.4563 -0.7969 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 0.1370 -0.1156 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6396 -0.7176 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -2.0856 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -2.1185 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -0.4242 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 0.8663 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -3.1027 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 -2.8100 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.9769 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 1.6805 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -1.1390 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -0.5860 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 1.7670 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 1.5128 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 3.0931 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 2.8388 -2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 0.6871 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 -1.3450 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 3.6290 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 1.2012 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -0.8311 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 0.4421 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 0.8681 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 -2.2567 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -2.9155 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -0.8555 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 1.5387 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 0.1626 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 -4.1351 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 1.0504 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 2.4372 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -2.0449 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -0.4649 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 1.3694 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 0.9093 -3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 2.8617 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 3.7090 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 3.2562 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 1.2793 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -2.3414 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 4.6616 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 2.1900 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 -1.4227 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 0.8417 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 40 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 44825388 > 0.8 > 1 7 10 14 8 5 13 6 11 9 12 2 3 4 > 38 1 -0.68 11 -0.14 12 0.62 13 0.03 14 0.28 15 0.44 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.9 30 0.36 33 0.15 38 0.15 39 0.15 4 -0.47 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.41 6 -0.14 7 -0.14 8 0.41 9 0.08 > 5.6 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 5 3 5 6 7 8 rings 6 13 17 18 19 20 23 rings 6 16 21 22 24 25 26 rings 6 4 6 7 9 11 12 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02ABFB2C00000001 > 74.7194 > 45.754 > 10165383 225 18127147277160810228 10708813 3 18337952414715971272 11725454 13 16200435805298821977 12035758 1 18043506409639464053 12156800 1 13310594513642578143 12422481 6 18046622309216760977 12553582 1 18187088334100587988 12633257 1 18269547243955588322 12788726 201 17839196438939929279 13140716 1 18339362955080501474 133893 2 17605844848087682821 13583140 156 17459472332854799899 13965767 371 18267021656992972552 14142880 1 18129077026840547634 14178342 30 18341338829326134139 14790565 3 18337685225328553644 14840074 17 18113904900860924756 14955137 171 18047792318305617279 15163728 17 15051745170107196137 15420108 30 18200865167969212607 17349148 13 18197769106434048959 17980427 23 18271800255261306637 20600515 1 18341905103663195300 20691752 17 18263088712475073155 20739085 24 18335432231096559268 20905425 154 17114389693517568574 21033648 29 17704071819620478850 21330990 113 18340208471126849356 21421861 104 17901679489744078683 21756936 100 17273676845572722128 23419403 2 15972929373406091590 23559900 14 18059586745557028950 2748010 2 17543343861178534198 3380486 145 18188482459405886533 350125 39 18120956129058790263 352729 6 18124040293355871815 4409770 3 17680676312414956740 539174 4 17829319542724589780 5951187 136 15765856905807967529 6992083 37 18335415820026469161 7064713 232 18343580737487128792 7097593 13 17902498617242600596 81228 2 17681843899211278453 90316 7 18115009836604562382 > 513.37 6.97 4.22 2.06 0.6 0.41 -0.64 0.12 -5.88 0.75 1.55 -0.14 1.45 -1.74 > 1125.5 > 277.7 > 2 5 10 $$$$