40587986 -OEChem-04232421153D 45 47 0 0 0 0 0 0 0999 V2000 -3.5442 1.0594 -0.9225 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -0.7326 0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 0.9316 1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 -1.4903 -0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -1.6426 0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 -1.3025 -0.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -2.1537 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -1.2804 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -1.3925 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -0.6406 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 0.9324 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5206 -0.4140 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -0.2465 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1577 1.9508 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8388 -0.7502 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 0.2501 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 0.4314 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -0.4212 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4548 1.5909 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7930 0.2585 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 -0.1389 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 1.8166 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 0.6759 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 2.6314 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6975 2.0611 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1309 -1.9840 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 -2.6156 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 -2.9737 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -0.5269 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -1.9148 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -2.0693 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.9909 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 2.9931 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1139 -1.7879 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 0.9300 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 0.7783 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2080 2.3638 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8070 -0.0024 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 2.3069 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7980 0.3059 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 3.7100 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5607 2.6967 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0555 -3.0753 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8762 -1.7516 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -1.6439 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 18 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 40587986 > 1.4 > 3 11 58 75 14 48 73 40 12 124 13 20 80 78 43 88 70 8 106 93 76 107 83 119 37 39 59 51 67 81 125 100 105 23 24 92 82 86 96 113 104 60 33 10 21 26 57 85 66 87 42 47 121 49 126 120 122 94 77 63 118 22 116 108 5 97 62 68 109 98 74 127 27 79 32 31 16 112 44 17 61 1 101 123 52 2 34 111 65 29 90 28 91 114 15 50 41 35 46 99 45 72 36 54 19 84 25 9 64 117 69 115 55 30 18 6 89 102 95 53 38 103 56 110 71 7 4 > 33 1 -0.08 10 0.2 11 0.04 12 0.23 13 0.66 14 -0.15 15 -0.15 16 0.34 17 0.09 18 0.42 19 -0.15 2 -0.43 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.57 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 8 0.18 9 0.06 > 9 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 10 11 12 rings 6 11 12 14 15 19 20 rings 6 17 21 22 23 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 026B52D200000003 > 61.7026 > 35.61 > 10 15 12829211078845519738 10066227 112 18341890801390528613 10299344 5 18202565081601446685 10369192 42 18410009936493569783 106641 1 11025806400592365174 10670039 82 17632013045210421209 11646440 116 16298102094794970420 12144600 37 18408610270692184331 12788726 201 17489309646405430009 13177829 20 10881405335082139182 13668630 136 13039183719581127845 13690498 29 17700966902243228127 14251752 14 18059855051884350387 14933364 13 18408885139908018397 15119646 104 16415206632978506958 15183329 4 17418098723644644105 15188451 53 11240005546660093336 15276724 80 18409728422208635949 15840311 113 18333733528887624789 18222031 100 14548742837327128802 19611394 137 18041855029590517755 20281389 69 17967246490211663484 21033648 29 17969218014251959776 21424621 283 18040996237287729619 22224240 67 16442782428053552627 23198884 109 18409448098541168515 23559900 14 15697422455653964891 2747138 104 17168153334252013605 29717793 49 18131918148598343366 3004659 81 18343298142041009258 4073 2 18113903809585894858 4098825 35 18412262835085964535 44317340 157 18272649090996562704 45377200 153 14346376570656610144 504579 68 18130519604246815124 5283156 175 17775288244756375474 5385378 56 17240193318871099354 5718773 13 9294992576007710521 5758199 1 17530684303819454411 59682541 35 14129350598080119149 59755656 215 13542474158630098444 59755656 520 17748823025456278995 6081469 158 11527953340034199841 6328613 192 18413670219076332673 9689198 14 18260832588130026113 > 510.46 24.79 2.34 1.02 1.68 0.43 -0.12 7.63 4.25 -2.16 0.19 0.2 -0.15 0.43 > 1078.828 > 287 > 2 5 10 $$$$