2834254 -OEChem-05251318383D 48 51 0 1 0 0 0 0 0999 V2000 0.1941 -1.5275 -1.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 1.0233 0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 0.3909 -0.8258 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 0.0044 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 0.4176 -1.4659 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2269 -0.2228 -2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 1.0942 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -1.1941 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 -0.3545 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 2.0873 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -2.2382 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 1.1199 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 -1.2707 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 3.1068 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 -3.3595 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 2.1395 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -2.3921 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 -0.0290 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 3.1330 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -3.4365 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 0.8626 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 -1.3416 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 0.4417 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -1.7624 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -0.8708 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 1.3710 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 2.8074 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 1.4766 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -1.2314 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 0.4083 -2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 2.0797 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -2.1929 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 0.3518 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -0.4600 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 1.3605 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 3.8800 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -4.1723 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4081 2.1594 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -2.4501 2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5021 3.9267 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 -4.3091 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 1.8785 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -2.0886 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 -2.7844 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1909 -1.2224 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2466 3.3407 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 3.3211 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 2.8216 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 26 2 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 2834254 > 0.8 > 2 35 9 55 29 71 36 65 46 23 40 70 27 26 66 58 31 28 51 38 68 67 75 25 52 32 11 63 47 33 64 45 37 49 15 56 59 74 50 62 43 57 39 22 24 21 19 13 7 73 61 16 17 18 60 34 41 72 30 42 48 12 4 14 20 54 8 6 44 10 5 3 69 1 53 > 45 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 0.42 27 0.06 28 0.1 29 0.1 3 -0.55 30 0.1 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.06 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.1 6 -0.2 7 -0.03 8 -0.03 9 0.63 > 6.6 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 18 21 22 23 24 25 rings 6 7 10 12 14 16 19 rings 6 8 11 13 15 17 20 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 002B3F4E00000002 > 81.5225 > 30.446 > 10291535 26 18343865528389614441 11370993 144 18409449159593302054 11405975 8 18408886209697948354 11552529 35 18262518237965835058 12422481 6 16588588578523017419 12623949 98 11386955236694271008 12633257 1 17603588543079969044 12788726 201 17900289638743921551 12977781 61 17987540138431255431 13540713 5 17242191246903605702 13583140 156 18060420256969928242 13782708 43 9079116670248749708 13911987 19 15985100816770191277 14020679 6 18335424568780341433 14178342 30 18187653521853679574 14468879 13 18059857242470710663 14844126 61 18263927812083770867 15537594 2 16588025676320632202 16067690 210 18197473243248767488 16120349 306 17531234063469770554 16994733 274 17131274529135525753 17844677 252 18201161044276819228 20197701 30 18188779323603696947 21033648 144 18337944615203159276 21033648 29 17895751773218799909 21401589 2 18270972249986113153 22122407 14 17917991706999640768 23503953 91 17967258602446836532 23559900 14 18260839159604517614 244849 19 18056224425798442303 2838139 119 17915738682856609781 312425 54 18187075149405733314 3552219 110 16053779796560478423 376196 1 17913494532637855941 4073 2 18408042923218934570 4340502 62 18190755141746034549 469060 322 16762234806195162090 484985 159 14996283682172875169 5104073 3 18335412474922192274 5924683 9 18115023133697236274 59755656 520 18188773842587338231 6004065 56 17761495094609193811 6371380 46 18120943802413532110 7288768 16 18409449146439348609 90127 26 18131358518459261974 9981440 41 18202003213879745687 > 538.93 13.58 3.93 1.67 19.68 0.62 0.1 -9.9 -3.33 -4.66 -2.52 -0.62 0.68 1.7 > 1184.408 > 290 > 2 5 10 $$$$