22714308 -OEChem-05042418233D 39 42 0 0 0 0 0 0 0999 V2000 4.5881 -1.7338 0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 -3.0943 -1.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 2.0415 -0.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 2.9373 -0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 2.4694 0.1255 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 -0.4540 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -1.7706 0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 1.4351 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 1.4025 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 2.7396 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.3926 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 0.5439 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 0.1032 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -0.4915 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 1.8916 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 3.8804 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -0.8929 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -0.1298 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 3.6693 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 -2.1221 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -1.3590 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -2.3552 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 -2.4316 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 -3.8821 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -2.7894 -2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 -0.5969 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 4.8766 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -0.6562 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 0.6364 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 4.5261 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 -1.5409 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 0.3263 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 -3.3108 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 -4.3536 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -4.3461 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -4.0307 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 -3.6761 -3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -2.6005 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -1.9697 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 10 2 0 0 0 0 4 15 1 0 0 0 0 5 9 2 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 16 19 2 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 21 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 22714308 > 0.6 > 1 5 8 6 7 4 3 2 > 33 1 -0.13 10 0.42 11 -0.15 12 0.01 13 0.09 14 0.27 15 0.77 16 -0.14 17 -0.15 18 -0.15 19 0.02 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.54 24 0.06 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.15 4 -0.66 5 -0.62 6 -0.52 7 -0.62 8 0.03 9 0.35 > 2.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 6 7 14 23 rings 6 13 17 18 20 21 22 rings 6 4 8 10 11 12 15 rings 6 5 8 9 10 16 19 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 015A97C400000001 > 105.8525 > 50.829 > 10616163 171 18265618680404122450 10622 236 17700397359488815791 11524674 6 17051586190787853870 11552529 35 18131346393202225882 11578080 2 17845635049898844201 12107183 9 18338818736407172363 12156800 1 7912504179738015993 12403259 327 16415485973519982363 12422481 6 18053128145920878075 12539773 59 17988658435950350547 12553582 1 18266178516200091179 12633257 1 17203339930906967683 13004483 165 18411973668307720563 13140716 1 18338524031882033329 13402501 40 16902713342641561198 138480 1 15094513569503219449 13911987 19 17538296420023793740 14725015 67 16392116588000125075 14790565 3 17687484758860974157 14844126 61 18193263109961778402 14863182 85 18045513168631236812 15042514 8 18191313671798703225 15537594 2 18196390318467474815 16719943 64 17183060241912454706 17492 89 18334862671383992866 19591789 44 17327470623047749360 19930381 70 18190468361952568139 20028762 73 17982443794736163877 20291156 8 18409733971179177562 20775438 99 17620139539111158421 21315759 227 17603588547222605570 221490 88 18334021570953193976 2255824 54 17688315998436172909 23419403 2 14071817616821929881 23559900 14 18335978680081626136 23598288 3 18410579448550390101 23728640 28 18052528885892104779 3084891 72 17473818429582347560 352729 6 18124322597145154269 3737641 26 18337407027142026048 46194498 28 17099451612889463703 463206 1 18120659286214762874 5309563 4 18263936603549457931 5364581 5 18195500655627964490 7097593 13 18270127953735811179 86090 222 16735537427503118187 9709674 26 18123188996324416038 > 476.96 7.93 5.4 1.26 4.49 1.21 -0.48 -6.88 1.65 0.1 -0.96 -1.47 -1.31 -1.45 > 1063.396 > 251.9 > 2 5 10 $$$$