60185078 -OEChem-04172421323D 60 64 0 1 0 0 0 0 0999 V2000 3.1903 -2.2590 0.2327 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 2.4798 -1.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 0.1667 2.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 -4.5711 0.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 3.3521 0.4192 N 0 0 2 0 0 0 0 0 0 0 0 0 2.4973 1.0717 0.7787 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 0.3058 -0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 1.2947 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 2.8122 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 0.5439 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 0.7311 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 1.1728 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 2.7032 -0.0887 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8835 1.2177 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 1.2924 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 1.6825 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -0.8537 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 -0.9672 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5177 3.1380 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 4.8091 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -2.0406 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 0.3517 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 -2.1984 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 -3.2784 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 -3.3543 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.2595 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 -1.5571 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 0.4609 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 -2.1344 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 -0.1165 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 -4.5821 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -1.4141 -1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 3.4123 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 2.9328 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 0.9292 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 -0.3580 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 0.1171 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 1.6966 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 2.9393 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 2.3707 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 0.8263 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 1.4603 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 2.7687 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 0.5297 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 2.8702 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 4.2147 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 5.1977 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 5.1796 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 5.2400 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 -2.0126 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 -2.1900 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 -4.1858 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 2.7616 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 1.4728 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 -3.1445 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1867 0.4443 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -4.0750 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6337 -4.1826 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 -5.6292 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7310 -1.8636 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 19 1 0 0 0 0 2 53 1 0 0 0 0 3 22 2 0 0 0 0 4 25 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 60185078 > 0.8 > 1 37 32 62 55 57 26 7 22 49 33 4 6 13 56 63 64 29 19 14 41 16 40 43 52 53 60 20 51 36 31 48 30 21 15 39 28 27 34 38 66 44 59 5 65 42 17 9 47 61 35 11 54 23 2 24 50 46 8 58 45 10 3 18 25 12 > 38 1 -0.19 10 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 -0.15 19 0.28 2 -0.68 20 0.27 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 0.08 26 0.09 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 -0.15 4 -0.36 44 0.27 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 6 -0.66 60 0.15 7 0.03 8 0.18 9 0.27 > 5.6 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 5 7 10 14 17 18 rings 6 17 18 21 23 24 25 rings 6 26 27 28 29 30 32 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039659F600000001 > 96.4612 > 61.073 > 10411042 1 18194687188252934359 10940486 97 18261687973627268444 11796584 16 18339078195017649178 11991303 11 18041274362622557047 12422481 6 18128835186576997147 12788726 201 18259982703747841874 13402501 40 18273221910811444390 13540713 4 18199736089638969136 1361 87 17771368395746848046 13631057 29 18339932614426414814 13690498 29 18340214080402085350 13785724 45 18122634018295117547 14251757 5 18409736136085365688 14790565 3 17762906459042169729 14910302 57 18339073784102177396 15042514 8 18410862092317237689 15230672 131 17905337230455471030 15250474 111 18261388880990212082 15324884 4 17985801926015797169 15927050 60 18054223229696197677 15950262 2 15287875046565522701 17349148 13 14620499117755635644 17909252 39 18195534920360554120 19958102 18 18193554459279253412 20775530 9 18269271433740618930 21033650 10 18187090542288882426 21133410 32 15721943854455619410 21716022 299 17391374153255399903 21781051 124 18114192913167892761 22393880 68 18410858725168606466 22849339 104 18409445847825233821 23559900 14 18342171151165305848 244849 19 17774422971654270704 24771750 20 16384241443941177597 255183 451 17978232991450341783 3004659 81 17970061351716868382 350125 39 18337394821314748649 4058900 60 17549553907195367657 44062 13 18411982446873123182 4435113 14 17773897323750408030 484985 159 18058748900200472034 508706 21 18411412912724385375 5309563 4 18195528318637416031 56633871 153 18268722782566763187 59755656 215 18410851028318180471 59755656 520 18128543656923597417 613672 6 18124574625709759631 6823239 73 18272366482491208754 70251023 43 17975136753831379801 9709674 26 18343012298823835816 > 618.72 12.85 5.69 1.41 15.46 1.31 -0.19 9.07 4.59 -11.14 0.3 1.41 -0.6 2.41 > 1357.628 > 337.7 > 2 5 10 $$$$