69737409 -OEChem-04182400013D 51 51 0 1 0 0 0 0 0999 V2000 -0.4313 -0.1440 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -1.3623 -1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 -3.3169 0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 1.3921 1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -0.5437 -1.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 2.6508 -1.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 -1.5007 0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 4.9373 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -0.4927 1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 -0.6753 -0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 -0.9344 0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8802 0.1547 -0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9646 -1.3824 -0.3514 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3943 -2.3200 -0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0545 -2.5476 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 1.5222 0.2030 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3364 -1.5445 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -0.3803 -0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2425 2.6147 -0.1583 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4478 -0.2763 0.9494 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6408 4.0174 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 -0.4766 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 0.8608 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 -0.2525 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -0.9689 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 0.2178 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -2.4285 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -3.4906 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -2.6762 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 1.8220 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -1.5838 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 -2.4893 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 0.5744 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -0.6450 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 2.3820 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -0.7318 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -4.1840 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -0.1221 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 4.3234 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 4.0717 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 1.0651 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 -1.3484 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8946 0.6872 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1981 0.9313 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8773 1.8207 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 3.3299 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 0.5191 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 0.0757 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 -1.1857 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 -1.4150 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 5.8193 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 36 1 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 18 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 20 1 0 0 0 0 7 50 1 0 0 0 0 8 21 1 0 0 0 0 8 51 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 69737409 > 1 > 1 37 60 77 62 28 47 68 93 52 66 53 73 49 75 87 65 33 89 74 86 103 7 85 90 59 58 104 43 78 98 67 39 17 54 97 6 45 26 50 88 29 80 99 105 32 61 107 27 106 102 69 63 41 36 71 15 23 51 94 42 72 20 84 31 64 19 76 56 9 70 101 108 34 91 14 11 10 13 16 22 8 48 83 82 25 46 18 2 109 21 12 30 96 40 5 38 24 92 95 100 79 35 44 55 57 3 81 4 > 29 1 -0.56 10 -0.73 11 0.3 12 0.28 13 0.56 14 0.28 16 0.28 18 0.28 19 0.28 2 -0.68 20 0.28 21 0.28 22 0.57 24 0.06 3 -0.68 34 0.37 36 0.4 37 0.4 4 -0.68 41 0.4 42 0.4 46 0.4 5 -0.68 50 0.4 51 0.4 6 -0.68 7 -0.68 8 -0.68 9 -0.57 > 9.2 > 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 6 1 11 12 13 14 15 rings > 24 > 6 > 2 > 0 > 0 > 0 > 1 > 2 > 04281BC100000001 > 57.0986 > 91.432 > 10006869 2 18196081140851341572 10162869 55 18342460357963669475 104564 63 18268147556889349692 10688039 33 18041000583742197333 12035758 1 18338507655587939176 12166972 35 18201719613258071305 12173636 292 16754659209824519093 12293681 4 18113914744772506153 12507557 5 18412832387195118459 12553582 1 18410282619245151762 12633257 1 18188223082273433827 12788726 201 18334294219919908440 13132413 78 18343305829626111621 13134695 92 18410570648515886943 13140716 1 18195245739705943259 14022347 108 18337685160993305302 14363568 33 18262806309854167325 14466204 15 18409451358495102121 14790565 3 18338807800772199868 14955137 171 18337966678413280210 15081414 286 18341623563866244991 15238133 3 18261970578037348375 15475509 8 17986419770177824116 1601671 61 18412830170264194562 17980427 23 17560231560938374661 17980427 26 14547583844423704126 18785283 64 18191875741082965817 20600515 1 18200041758440153764 20671657 1 18194406829803722805 20739085 24 18337393837287410944 21033648 29 17774994691973244971 21041028 32 18410295817500603301 21285901 2 17916604041820768238 21330990 113 18340200804694836712 21421861 104 17970626277608616522 21641784 216 18042985202478422508 21709351 56 18341327881865862591 23402539 116 18272647948218698934 23558518 356 17909261726018869983 23559900 14 18337107986298201515 266924 87 18267020549350631694 34934 24 18341611494924312358 350125 39 17977673326735282579 352729 6 16608551706968802526 474 4 18196646513773018291 5939293 188 18339646762308141916 59554788 170 18198632033983468126 7495541 125 17968949715628459595 81228 2 18190470350606301968 9777508 108 17690560788689054216 9981440 41 17115778372239723033 > 436.1 9.1 4.3 1.14 3.72 5.85 0.1 -3.24 -2.12 -0.8 0.27 0.13 0.08 0.02 > 870.111 > 255.2 > 2 5 10 $$$$