16564078 -OEChem-04252408183D 52 55 0 0 0 0 0 0 0999 V2000 4.6384 -1.3616 -1.4176 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 1.1934 -1.0233 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -0.3773 0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 4.7632 0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 3.8701 -1.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 0.0127 0.7593 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0741 -0.6666 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 -0.9856 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.8748 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -0.4348 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 -0.5414 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -1.1653 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 -0.3983 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -0.2133 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -1.0517 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -0.1400 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -1.4457 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8776 -1.5168 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6060 0.4757 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7711 -0.0763 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 0.0275 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 -1.2781 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2305 -1.2206 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9589 0.7718 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -1.6547 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2510 -0.1124 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5775 -1.3574 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 -0.5965 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2178 0.2399 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 2.3895 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 3.7253 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -2.0765 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -0.5991 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -1.9314 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 0.2988 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 -2.0229 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 -2.4097 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 1.1445 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 0.6003 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 -1.7503 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8535 -1.8899 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3688 1.6654 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -2.2494 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 0.4813 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5460 -1.7267 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3753 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8030 -0.2165 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3899 1.3216 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5897 -0.1336 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 2.0960 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 2.4865 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 5.6291 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 31 1 0 0 0 0 4 52 1 0 0 0 0 5 31 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 25 2 0 0 0 0 13 26 2 0 0 0 0 14 15 2 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 16564078 > 1 > 1 36 52 120 4 137 90 30 118 110 134 76 84 100 65 23 122 81 75 48 63 93 25 62 73 91 131 79 132 59 111 92 8 135 112 116 28 83 57 77 40 24 94 88 136 50 44 80 10 124 109 15 6 86 3 47 123 68 49 130 7 29 98 39 18 60 102 58 2 67 55 108 46 72 22 87 101 35 54 115 31 125 38 89 133 13 82 105 114 104 51 107 121 20 85 16 117 74 99 61 119 42 34 78 37 66 69 43 17 53 41 21 64 106 19 45 127 128 103 113 32 11 14 70 126 26 95 33 71 96 27 5 56 9 97 12 129 > 45 1 -0.08 10 0.33 11 0.08 12 0.04 13 0.23 14 0.15 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.36 30 0.29 31 0.66 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 52 0.5 6 -0.57 7 -0.14 8 0.42 9 0.03 > 8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 31 anion 5 1 6 10 12 13 rings 6 12 13 25 26 27 28 rings 6 7 18 19 20 23 24 rings 6 9 11 16 17 21 22 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00FCBF6E00000001 > 92.1291 > 45.802 > 10 15 11097856298439295291 10050765 1 18121218954971548987 10076449 9 18040154002432482413 10165383 225 16370727023668620002 10299344 5 15791731901474268747 10674148 151 14923945665525651148 12013929 94 9655281658451072069 12166972 35 18202003247954738744 12522641 33 10663822987646550996 12664476 115 17894907422362869149 12741549 16 17703784800627038216 13383668 1 17702948020665314222 13540713 4 17825682315199120163 13617811 41 18335147467182540502 13811026 1 18341894082302411696 14068700 675 18202287987339125208 14117953 113 18343024384935913734 14251764 46 11384113042086038407 15183329 4 17894634733765606323 15198563 99 18262809445924196644 15419008 47 18113329808512790229 15439362 3 18048878786820186288 15510794 2 18060138756714673919 15840311 113 17775279504070823080 15849732 13 18202562882377991238 16120349 18 17632291298623763474 18335252 114 18410567414553375037 18365409 1 8646469826349143329 19301679 30 18264201406154195890 20238998 120 18342455937688577824 21304303 172 18272095946432639200 21792934 111 18409441502136267680 22224240 67 9727631704837441212 232437 2 13045943499255939811 24893992 56 17822013134003677955 249057 3 18410292532172277791 3092352 35 16588025714949282803 3103668 31 18189049802832115196 4173938 188 11170210765286477309 4325135 7 13973964307069156943 44426699 302 18189615124166698016 59521099 67 18131349743625948577 6081469 158 18272651221663967942 6086070 43 17967539016482002177 6371380 46 18040717004157886307 67123 10 12757153476524067011 9663363 56 18333730213974328666 > 623.08 30.26 2.89 1.2 33.76 5.81 -0.04 -12.09 0.96 -2.88 0.48 -0.78 -0.04 1.26 > 1331.367 > 346.3 > 2 5 10 $$$$