60192997 -OEChem-04232416093D 53 56 0 1 0 0 0 0 0999 V2000 2.9032 1.1975 -1.0816 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 1.2085 -3.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 2.4782 -0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 1.0697 -2.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 0.5051 -0.8684 N 0 0 2 0 0 0 0 0 0 0 0 0 1.3637 -1.9655 1.5356 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.3926 -0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0448 1.0606 -1.3775 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6856 0.3166 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8133 1.1779 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 0.5996 -2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 0.6175 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -0.9502 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 2.4660 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 0.0629 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -0.7505 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 -0.8919 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 1.3452 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -2.3184 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 3.1938 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 -1.8258 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 -3.3299 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -3.2355 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 2.6333 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 -1.2353 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 0.4658 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -2.1306 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.4295 1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -1.7277 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 -0.6150 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 2.1585 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 1.1605 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 -0.4882 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 0.9083 -3.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 2.9275 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 -0.2211 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0245 -0.5784 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0466 0.9234 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 0.8916 -4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 -2.4037 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 -2.5367 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 4.1971 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 -1.6991 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -4.3456 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -3.1437 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 -3.7643 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 -3.7456 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 3.2001 2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 -1.5647 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 1.4695 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -3.1418 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -0.1164 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0206 -2.4251 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 60192997 > 0.8 > 1 40 28 36 43 27 14 44 35 23 33 22 20 17 37 30 21 32 38 31 3 34 16 8 29 18 7 15 2 26 42 6 9 13 10 25 12 4 39 5 41 11 19 24 > 38 1 1.45 10 -0.11 11 0.28 12 0.03 13 0.38 14 -0.15 15 -0.01 16 -0.17 17 0.14 18 -0.15 2 -0.68 20 -0.15 21 -0.29 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 35 0.15 38 0.15 39 0.4 4 -0.65 42 0.15 43 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 > 6.6 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 14 18 20 24 rings 6 15 25 26 27 28 29 rings 6 16 17 19 21 22 23 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039678E500000001 > 54.0945 > 45.691 > 10319926 262 17846218796452683222 10928967 22 17677613056278466786 11578080 2 18117255138508165557 12422481 6 17824273600269964979 12596599 1 18260272940447552662 12616971 3 17967821534914342344 12633257 1 18261683566890224832 12788726 201 18127423455999804918 13004483 165 18129662040695122327 13583140 156 17418086599115634330 13782708 43 14924525134002558137 144659 39 17060334068332304702 14787075 74 17763472016251651829 14840074 17 17531541879327789515 14844126 61 18201433697306749643 14848178 5 18262508295005755538 15131766 46 16881354629556145701 15250474 111 18410576175922934522 17349148 13 18186524327764878378 17357779 13 16588022394532783180 1813 80 16951712210875871172 20775438 99 16612484651646983887 21033648 29 16343706470114290856 21304303 282 18126836111371276813 22182313 1 14852180588445641972 22393880 68 17314209207205384535 23559900 14 17701563743582504852 57527293 21 17346043384459317155 5924683 9 18273209790175754115 9981440 41 16342579419113728961 > 573.09 11.3 3.54 2.36 9.38 0.56 1.72 5.45 -3.69 -4.84 -1.15 0.14 -0.62 -2.65 > 1213.373 > 319.4 > 2 5 10 $$$$