55362823 -OEChem-05062406263D 49 51 0 0 0 0 0 0 0999 V2000 -0.8293 -3.1607 0.1582 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.0081 1.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1956 -0.8554 -0.8818 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 2.4003 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0382 -0.1407 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 0.3352 1.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -1.3031 0.9191 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.6577 0.4541 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3897 1.4666 -0.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 1.0225 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -0.2835 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 0.8321 2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 -0.0907 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 -0.5988 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -1.3063 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 -1.5366 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 1.1733 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 0.7398 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0051 -1.2491 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1897 0.7777 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -2.6645 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 1.4280 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2051 -0.5609 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 0.5033 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8833 1.0107 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3409 -0.1081 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8967 -1.2195 -1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6958 0.9869 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7238 2.0513 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 1.4444 2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 1.7568 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.7148 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -1.0107 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 1.7854 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2641 0.1135 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 -0.6712 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 -2.1390 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 1.2669 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 -2.2856 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 -3.3848 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 2.4706 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1054 -1.1292 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2939 2.4387 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 2.0550 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9217 -0.1051 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 -2.2829 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6013 2.4157 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6036 2.8821 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7292 1.6356 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 17 2 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 37 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 20 1 0 0 0 0 9 28 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 21 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 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 M END > 55362823 > 1.2 > 1 20 49 53 24 21 39 46 35 48 66 74 33 79 22 81 32 34 37 58 75 77 82 25 11 26 31 44 83 68 36 40 84 63 5 67 23 61 70 55 78 4 27 65 64 59 13 57 10 85 41 51 73 69 7 19 9 45 38 71 14 43 60 17 29 62 28 56 50 6 72 3 76 54 12 15 8 80 2 52 18 42 16 30 47 > 39 1 -0.08 11 0.06 12 0.3 13 0.57 14 0.05 15 0.17 16 0.44 17 0.71 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.11 22 -0.15 23 -0.15 24 0.05 25 -0.15 26 -0.15 27 -0.01 28 0.57 29 0.06 3 -0.28 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.73 7 -0.49 8 -0.57 9 -0.55 > 11 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 9 donor 5 1 8 15 16 21 rings 5 3 24 25 26 27 rings 6 14 18 19 20 22 23 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 034CC50700000001 > 50.8434 > 50.748 > 10 15 17603299337515559777 106641 1 15068343411126014057 11146346 171 18261120655486807331 11146346 178 14692026695464641189 11578821 258 16515396349226665357 11828042 291 17773862117360326663 12013929 112 18337400353116504174 12133447 93 18342454786611137381 12202916 173 9151172078359684441 13150687 139 17703787020755890503 13383668 362 11964264872704863085 13914758 101 15554457296463287050 14040221 8 18336270016782562358 14117953 113 18411693288690855285 14251757 52 17530966882597517454 14428016 204 17748820809352731135 14617042 71 15430044274984406110 14664723 55 18411986857994654753 14849402 71 15936415571394673444 14931854 50 17846771889424655313 15183329 4 18273221889615617682 15347590 135 11891328760027945292 15350500 16 13686299063194060450 15392192 104 16660364779410231723 15519825 34 11167939139766252812 15685185 35 15720256031751740396 1577012 14 17749102309630058883 16990366 60 10519688021683659773 16992610 120 18260835894732929702 1754908 1 11097851874417232973 1768 4 14273740698702200334 18393751 57 14129053716491170928 21095123 293 17530683186949200821 21315764 119 18411708712218595534 22224240 67 14490467569840430497 23524908 199 17275101700244987397 23559900 14 17632293549244811746 23576562 1 18192427687646900565 24771750 20 18339077069209879527 3711267 37 17894635855011443476 4149490 64 13829837063605527807 474113 269 14476968861270131460 5104073 3 11314843788641205342 5109719 28 13262399973456829190 54076057 255 17676205793238155360 5911458 16 17313108557785464876 59682541 35 11963392942292419033 59682541 52 17561084692389720726 6081469 158 14549015486162195505 6126387 218 11746929881568793103 6438161 24 11239994564523767049 9689198 14 17749113300672720570 > 557.25 32.83 2.38 1.91 4.41 1.21 -0.05 -18.45 -18.82 1.93 -0.13 -6.52 -0.4 2.13 > 1172.929 > 314.4 > 2 5 10 $$$$