53298386 -OEChem-04242405273D 75 78 0 1 0 0 0 0 0999 V2000 -0.2832 -0.8446 -1.8476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -3.2237 -1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 0.8735 2.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.8025 -0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 1.1352 -2.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 0.3610 1.6448 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -0.9029 0.5507 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9785 -1.7369 0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5341 -1.8384 0.9719 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1117 -0.7279 1.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1752 -3.1254 0.2198 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4242 -0.1292 -0.8375 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4304 -3.2580 0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0106 0.2093 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -3.9332 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 -0.2619 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -3.2697 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -1.2760 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.1781 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -5.1809 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 0.8216 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -0.3848 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 1.2200 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 2.5147 -0.5236 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7877 0.3343 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 1.8833 1.0313 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3141 2.5386 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 -0.0842 -2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 0.4851 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 2.1610 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 3.6579 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 2.4874 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -0.9652 -3.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0963 1.4880 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 3.1640 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 2.8275 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -2.0432 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 -1.9952 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -1.1076 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 -3.5746 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 0.8294 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -3.8780 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 1.0504 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 0.1438 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 -1.0953 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -3.1385 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -2.6002 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -4.2887 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -1.5555 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 -0.6191 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -5.6607 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -5.7526 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -4.1374 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -0.0831 2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 1.1047 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 0.0090 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 0.0198 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 2.1617 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 3.5959 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 2.1537 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 -0.5549 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 2.4384 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 4.6280 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 3.7226 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 3.5395 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 2.1839 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 2.1562 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 3.5811 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -1.8500 -4.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -0.4163 -4.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -1.2497 -3.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 3.6507 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0960 1.2260 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 4.2070 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4159 3.6084 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 13 1 0 0 0 0 2 53 1 0 0 0 0 3 14 2 0 0 0 0 4 24 1 0 0 0 0 4 72 1 0 0 0 0 5 28 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 19 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 2 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 M END > 53298386 > 0.8 > 2 5 6 3 1 4 > 44 1 -0.43 10 0.3 11 0.14 12 0.42 13 0.42 14 0.57 15 -0.28 16 0.14 18 -0.29 19 -0.29 2 -0.68 20 -0.3 21 -0.14 22 -0.29 23 -0.29 24 0.42 25 0.14 28 0.66 29 -0.15 3 -0.57 30 -0.15 33 0.06 34 -0.15 35 -0.15 36 -0.15 4 -0.68 43 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 6 -0.73 61 0.15 62 0.15 7 0.06 72 0.4 73 0.15 74 0.15 75 0.15 9 0.14 > 5.8 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 6 7 8 10 14 rings 6 21 29 30 34 35 36 rings 6 7 8 9 11 13 15 rings > 36 > 9 > 0 > 2 > 0 > 0 > 1 > 2 > 032D44D200000002 > 147.5053 > 50.815 > 10258939 38 15548488215572053674 10675989 125 18199472073525112016 11115154 58 17548959510156472567 11370993 70 18409729590418173738 11421498 54 17843655972155851751 11582403 64 17917709123388058853 11763715 3 16819985563606721054 12107183 9 18334286605164776800 12422481 6 17458620082109158509 12608794 3 17968078846268408786 12633257 1 17604143822058866568 12788726 201 17470179509755126508 13583140 156 17700981200225636072 13965767 371 18040714770647972930 14790565 3 18411980260708428913 15219462 58 17768230668380159874 15420108 30 18334855047574059322 17980427 26 18339914909949092695 19319366 153 18271517611995514667 21033648 29 18265356025684205889 21756936 100 18271237348104726648 21860390 5 18195812860230565717 22121540 332 17969787363020902388 23419403 2 17388804297859479230 3493558 16 18265901259198153881 4340502 62 18412831291493278043 513532 50 18199760154340247870 56638632 10 18336531811597500948 9981440 41 18335710468100446209 > 706.54 9.68 5.33 2.38 5.32 4.26 -2.56 -12.56 4.26 -0.59 0.52 0.45 0.11 -1.5 > 1490.444 > 387.9 > 2 5 10 $$$$