44563312 -OEChem-05062422453D 61 64 0 1 0 0 0 0 0999 V2000 -2.4148 -0.9535 -1.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.4426 1.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 -1.7647 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 0.7348 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8361 1.3832 -1.3928 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1681 3.0265 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 -0.6899 0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0548 -1.6115 -0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3196 -1.2850 0.3441 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6964 0.1862 -0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3896 -1.3355 -0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8294 0.7517 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 0.5913 0.4571 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5627 1.1980 0.3284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6286 -3.0133 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 -2.8555 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 -2.2590 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -0.7815 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -0.4851 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 -1.9141 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 1.9573 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 0.7199 1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 -0.9330 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 2.2788 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 -0.2227 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7876 1.1685 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 0.5426 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8857 2.0365 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3763 2.0867 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -1.4721 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -1.3960 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 0.1975 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 1.4560 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 0.8421 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 2.1603 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4927 -3.3661 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -3.7437 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -3.3464 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -3.3686 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -2.2504 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -3.2833 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -0.6713 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -0.0006 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -1.7406 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -2.0680 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -2.6179 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 1.9538 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 2.7742 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 -0.1162 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 0.7438 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 1.6453 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -1.4988 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 2.4214 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 3.2037 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 2.1176 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -1.0128 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7277 1.0165 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 0.9973 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8494 1.6216 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7007 3.1296 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6746 1.5777 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 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 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 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 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 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 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 44563312 > 0.8 > 1 5 6 4 11 18 7 13 10 8 17 14 16 3 9 2 15 12 > 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 > 5.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 02A7FB7000000001 > 90.7947 > 55.916 > 10 15 18113343003490664353 10554248 39 18262501599019873071 10906281 52 18130520634448050627 11135609 187 18338804524376589812 12011746 2 17989492926599325634 12107183 9 18191012422528967354 12236239 1 18040997375733708890 12293681 160 17988646285292041969 12403259 415 18201154455058405057 12788726 201 17775010037732968952 13224815 77 18267864063869080946 13690498 29 17772749613820548007 13944108 23 17765996095934097137 14117953 113 18270680849429710622 14211702 104 9151178674653808932 14347329 18 18411131420715563737 14790565 3 18339080385118790693 15183329 4 18201720622354190161 15188451 53 11600007630709929676 15196674 1 18410854377844278747 15238133 3 18339911684908214226 15788980 27 12535361111849886050 15840311 113 18115030693440642333 1601671 61 18408319990678393716 17349148 13 12391238261209261985 17959699 21 18410293627087913514 18608769 82 18195251242018394683 19611394 137 17968955205540663185 20511986 3 18202274836428105170 20715895 44 18339358574081289162 21033648 29 18340760537364234712 21279426 13 18271814505651532358 21304253 335 18260272940389173637 21421861 104 17895740800046519138 22393880 68 18059852934739845102 23559900 14 17774441715302961376 23569914 152 17126501445515678188 2838139 119 18337665314023127925 3004659 81 18409731747357042726 335352 9 18340202986548986974 350125 39 18337669716169173804 392239 28 14779552330413200532 4058900 60 18335147457463997075 4073 2 17894919545979723667 4098825 35 18113899321634635758 5104073 3 18040710376828020442 58260988 393 15430313573423143781 6086070 43 17561359612507574009 6328613 192 18410578370418977725 633830 44 18260540143247984162 > 561.59 14.83 3.12 1.17 7.86 0.42 0.35 -12.45 -4.05 1.97 -0.33 -0.6 -0.12 -0.13 > 1201.355 > 306.2 > 2 5 10 $$$$