54651078 -OEChem-04242423533D 53 56 0 1 0 0 0 0 0999 V2000 3.6906 -1.2519 0.4900 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 3.6958 1.6153 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 -3.4795 2.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.0057 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 -1.4990 1.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 -1.3338 -0.0024 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0337 1.5649 -1.5666 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 -1.9356 -1.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1997 -2.5750 -0.0773 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5655 -0.9818 -1.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0032 -1.3057 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 -2.8852 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 0.4318 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -1.6614 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 -0.3835 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 0.4630 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -0.1728 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 -1.0950 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 0.1829 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 0.4281 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 1.4206 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 0.8608 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9224 -0.5083 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0881 0.2012 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4786 1.4659 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 2.4332 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 1.7600 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 2.7760 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 2.2162 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 3.1738 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 -2.6241 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.4312 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -1.3257 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -3.6035 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.0089 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -2.3779 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 -0.0730 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -3.6930 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -1.3810 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 0.8973 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2945 -1.0105 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5458 -1.2895 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 1.1269 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 0.1369 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9458 -0.4778 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8051 0.4589 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8175 1.1973 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3216 1.9586 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 2.9818 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5106 3.1751 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 2.4175 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 2.5263 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 4.2291 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 29 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 54651078 > 0.8 > 1 21 20 32 9 29 30 8 16 6 23 12 25 33 26 22 37 13 2 28 17 24 4 19 27 38 36 11 3 15 35 31 18 5 10 14 34 7 > 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 -0.15 15 -0.15 16 -0.01 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.17 21 -0.15 22 -0.15 23 0.14 26 0.14 27 -0.29 28 0.19 29 -0.15 3 -0.68 30 -0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 > 6.6 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 18 19 rings 6 16 21 22 28 29 30 rings 6 20 23 24 25 26 27 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E8C600000001 > 59.0798 > 45.692 > 10 15 18411427211572073947 10165383 225 17822018614587805846 11070050 100 17676483938797216546 11456790 92 18334008359818453802 12422481 6 18114177506703886805 12596602 18 18409453579283422403 12616971 3 18341881974837285079 12633257 1 17898542480602371746 12788726 201 17131841919768717305 13835254 42 17758122874860949314 13878862 14 18266437872127422365 13944108 23 18341337725731139836 14251740 57 12252169745980592560 14739800 52 18410290281820132049 14790565 3 18272649073906065455 14848178 5 8069762774876919324 14849402 71 18261110764629875778 15142526 21 18335699485536942435 15238133 3 18342449396748155080 15475509 84 17830724357860193512 15840311 113 18411703150035552269 18335252 114 18201998781204464668 19377110 9 18334579083863556039 20567600 247 10953753213607737745 20775438 99 10231749007513740764 21033648 29 18264207087920915032 21033650 10 14189035365921626227 21285901 2 11743841348357367146 21304303 94 10303803289651426261 21641784 216 16128385826765223819 21859007 373 17314499333032019069 22122407 14 18340497664487105673 23559900 14 17275394187755345926 23569914 2 17610011843082503093 249057 25 18127665271259619223 249057 3 17846221016792864766 2838139 119 18130783486325435317 3178227 256 18113894915183326626 3411729 13 18411419505298250094 3472631 163 18060422438850270853 397830 11 18261688047174163299 4340502 62 18186810149755193531 474 4 18410007767060590766 5104073 3 18261668259537410307 57527585 21 17330549260443796132 57724786 102 18335700572263901612 633830 44 18410285926354535598 653340 110 17970917888639866291 6697151 62 17539381268986778543 7970288 3 10881402045638798573 > 586.39 15.82 3.76 1.57 24.76 0.84 -0.14 12.23 -3.04 -4.22 -1.23 -0.91 -0.58 -0.97 > 1247.952 > 327.5 > 2 5 10 $$$$