7309015 -OEChem-03282410583D 45 47 0 0 0 0 0 0 0999 V2000 1.3207 0.9696 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -3.5078 0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -1.5311 0.9219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 2.0574 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 0.7261 1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 3.1079 -1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 0.4054 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 0.0359 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -1.2632 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 1.7957 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 -0.5818 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -2.2286 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -1.8885 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 2.6620 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -1.6124 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 2.2241 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 2.2877 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -1.2072 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -2.1021 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 -1.9001 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 0.1082 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 0.7644 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 -1.8848 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 0.0958 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 -1.2287 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 2.2730 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2512 1.4230 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 -0.3599 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -2.6313 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 3.6972 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 1.6527 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 2.0828 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5705 3.2838 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 -2.5728 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -2.2658 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 0.6510 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 -2.9169 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3782 -1.7559 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 -4.0310 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 1.8463 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 1.8361 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 3.3512 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7928 2.2164 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9574 1.8774 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7975 0.7305 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 17 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 7309015 > 0.8 > 1 13 4 51 53 10 9 45 20 8 43 30 40 24 48 44 18 2 36 11 15 28 35 3 19 21 37 6 25 49 26 42 29 12 27 41 46 31 55 5 22 52 54 33 23 7 14 50 39 38 34 32 47 16 17 > 36 1 -0.23 10 -0.17 11 -0.15 12 0.08 13 -0.15 14 -0.14 15 0.47 16 0.14 17 0.71 18 0.03 19 -0.14 2 -0.53 20 -0.18 21 -0.15 22 0.08 23 -0.15 24 0.08 25 -0.15 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.36 5 -0.36 6 -0.57 7 0.03 8 0.08 9 0.09 > 5 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 1 7 8 10 14 17 rings 6 18 21 22 23 24 25 rings 6 7 8 9 11 12 13 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 006F86D700000001 > 117.8226 > 40.629 > 10708813 3 18411984658902697340 10759866 29 18413671305259855986 10906281 52 18118404180320803596 11045977 3 17894639140950867051 12107183 9 17907016179671624353 12236239 1 18343300391981159087 12467345 10 18411138026353840817 12633257 1 17967523588601252507 12788726 201 17561093475292146601 12978246 48 18342740676470850105 13583140 156 17968931969140116551 14117953 113 18198062474291370301 14294032 229 17274827995813850167 14341114 176 18337959995718331523 14341114 328 18342179977169462321 14394314 77 18341898532190088145 14787075 74 17829886886873081911 14790565 3 18044661043183881436 14849402 71 18334012835427849440 15042514 8 17327163357463157898 15475509 8 18342467998425821310 17492 89 18411982451226710343 17818456 19 18060420175281108130 20511986 3 18271231798616752585 20715895 44 18053100628245448321 20739085 24 18186799184719069356 21033648 29 16805594855297034895 21033650 10 15554181293607266371 21421861 104 18115009845906556458 23227448 37 18409731772831174735 23559900 14 17914916257160340751 23598288 3 18059285591225226447 25147074 1 18272641381799175143 38570 142 18263663890906872268 392239 28 18045232780439690059 4409770 3 16819956400942578206 474 4 18189892187736273934 5081480 168 17413354275004607438 5104073 3 18334289902813462915 6287921 2 17844542002143509391 7064713 232 18059574642228548873 7097593 13 18409725127989649943 > 520.43 11.29 3.66 1.23 6.18 0.31 0.08 4.58 -2.64 -2.21 0.05 0.41 -0.15 -2.35 > 1136.207 > 282.3 > 2 5 10 $$$$