57525839 -OEChem-03282405143D 46 49 0 0 0 0 0 0 0999 V2000 -6.7529 1.9679 1.3866 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7913 3.4614 -0.2083 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5259 1.3546 -0.7244 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -3.9406 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 -2.5678 2.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8170 2.4894 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0724 1.7291 1.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -1.9095 -0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5773 1.0824 -0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -0.7060 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 -2.1427 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -0.7705 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -1.5546 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -2.8120 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -2.0911 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 0.4355 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 0.2695 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 -1.9715 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -0.5915 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 1.4255 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 1.5080 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1882 -0.4624 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -1.4254 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 -0.0453 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 0.1046 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 0.2261 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 0.5437 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 0.7755 1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 2.3003 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8603 1.1846 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9116 2.1325 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 -1.7638 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 -3.2258 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 0.5202 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 0.1901 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -2.7319 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -0.2542 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9995 2.4174 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 -1.8004 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 0.7210 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -0.0687 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 0.4625 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 0.8830 2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1831 1.2777 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4364 2.9194 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8319 2.5425 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 20 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 27 1 0 0 0 0 9 30 2 0 0 0 0 10 12 2 0 0 0 0 10 16 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 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 31 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 M END > 57525839 > 0.8 > 1 14 10 20 50 2 47 56 33 60 36 58 11 21 39 54 51 38 45 62 23 25 59 22 32 13 27 48 8 37 26 19 28 12 34 53 30 15 55 35 43 24 57 49 44 52 63 46 42 16 4 3 31 17 18 41 40 61 5 9 6 7 29 > 39 1 -0.34 10 0.12 11 0.44 12 0.09 13 -0.14 14 0.63 15 0.48 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.08 21 -0.15 23 -0.15 24 -0.15 26 -0.15 27 0.16 28 -0.15 29 1.3 3 -0.34 30 0.39 31 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.48 9 -0.62 > 6.2 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 8 10 12 14 15 rings 6 10 12 16 17 20 21 rings 6 13 18 19 22 23 24 rings 6 9 25 26 27 28 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036DC64F00000001 > 103.4004 > 35.616 > 10 15 18040999531448946212 10074138 170 17895486899065953307 10670039 82 11672068536146426740 11409948 8 18337122233231899377 12035758 1 18115606876526146217 12107183 9 18116705228191285122 12403259 118 18334863865036423231 12633257 1 17530971284448535327 12895837 130 18131346440463047725 12988421 55 18114452380152027639 13103583 49 17385723634056676878 13540713 4 18270982175091778894 13690498 29 10375872969837756891 13911987 19 17060621096454017151 14294032 229 18059292171067832703 14359421 15 10519700064699449741 14395042 24 17968672631073832755 14647877 103 18410579517897984412 14856354 85 17970349424528542182 14904525 67 18056190513765671792 14931854 50 12391511958005922805 14950920 106 17023757864614585378 15152005 77 11963399544217349769 15183329 4 14836128762974323724 15338160 23 18335138738885834763 15484559 13 14679701028662862378 15510800 12 12107777494054410096 15513586 35 17899417772798458788 16110190 28 18186522133163476668 16994733 274 17274540898587721361 17780758 139 17604423128193007378 18643901 69 9439405735633489529 19246450 95 16153697675501037029 19438510 23 18342458114540021834 2026 5 8358271349684832192 20775438 99 9868031583178837421 21033648 29 18413395336737291054 21307412 95 10159398909481930397 21401589 2 18411697652245077007 21585481 104 14979408244492475145 21756936 100 18340200890747429766 22393880 68 10952056628379608942 22899556 105 11455885832827794341 23523766 6 16619248821026085263 23559900 14 18046372754954511215 24771293 8 18411983529938514445 312425 54 17749105591565348210 3663271 9 17822003255705237968 3862424 121 11742679229281928741 484985 159 11242240836830671751 4938544 92 18336828688178650746 5104073 3 17313675969719146428 54039377 194 8358254865330564760 5718773 13 10665234752081658560 57307002 19 18042401344851544509 58083652 198 15936964275706302756 6086070 43 16702009912410924058 6327066 14 18272929405920263773 636775 8 11458416900832492640 6431902 208 13118266080624053288 9896288 288 18189341323568720971 999808 66 12612746926324533288 > 582.7 20.85 3.44 1.59 24.99 0.59 0.02 -23.84 -6.45 -6.02 -0.65 0.36 0.4 1.31 > 1294.587 > 313.4 > 2 5 10 $$$$