4577046 -OEChem-04242420203D 42 45 0 0 0 0 0 0 0999 V2000 3.6616 -1.5598 -1.1181 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 0.0018 2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -1.7193 1.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -0.6642 1.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 -1.2983 -0.7647 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -1.0283 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -1.3839 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 -1.4629 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 -1.1058 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 0.6520 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 0.0918 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -1.7473 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -1.7745 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 -0.0693 1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 -1.2939 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 -1.5134 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 0.0922 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 1.9585 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 0.8485 -1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 2.7050 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 2.1497 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 0.5037 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 0.9446 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 1.7896 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8517 2.2305 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 2.6529 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -0.8568 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -0.8093 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -2.0397 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 -2.0923 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 -1.9944 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9966 -1.6630 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -1.0594 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 2.4117 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 0.4348 -2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 3.7165 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 2.7264 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 -0.1599 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 0.6262 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 2.1182 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1391 2.9032 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2870 3.6542 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 4577046 > 0.8 > 1 16 13 10 26 5 9 18 22 19 2 23 14 3 24 6 11 17 21 20 15 8 25 7 4 12 > 40 1 -0.2 10 0.09 11 0.1 12 -0.15 13 -0.15 14 0.54 15 0.44 16 0.54 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.73 6 0.12 7 0.1 8 0.09 9 -0.15 > 4.4 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 10 11 18 19 20 21 rings 6 17 22 23 24 25 26 rings 6 6 7 8 9 12 13 rings 7 1 4 6 7 10 11 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0045D71600000001 > 92.1979 > 40.612 > 10319926 262 13045934665209695447 10556698 54 16986289601424178945 10763959 59 18341903999930407820 11796584 16 9798874534963276038 12422481 6 15430028834244932943 12596602 18 17167580492914862257 12778500 126 17967809423913487736 12975358 362 18117574937832057717 13690498 29 16915934270291678231 13782708 43 9223232931591273101 14211702 104 10015574009138413565 14251751 18 9367351413928091997 14347329 18 18343304772868984849 14528608 73 17274816944113579583 14840074 17 18334584525249854381 14848178 5 9871751278075140229 14951699 99 17749400277181005109 15064981 194 17417813904023124857 15163728 17 18341899584472172031 15183329 4 15051733079916487077 15188451 53 10737286883384857579 15210252 30 18270966864192446104 15238133 3 18336818763010000298 15950262 2 18047483498222446572 1601671 61 18413670227233678980 16067690 210 17531242816993563697 16708801 149 18266734676185706249 17857418 61 10087644792825357949 19377110 9 16226338117764735851 1979834 28 15357697470264356914 19958102 18 13110956509953247629 20028762 73 8142091935666627152 20567600 247 11383839255258926556 20691028 202 18200037214697817825 20775438 99 13326270612145504612 21033648 29 18273213127138730010 21302155 148 18334012774823904725 21599406 157 14908175374327734653 21968339 14 14979944900924863050 22061861 79 15123792890031010673 22122407 14 18042971054524014752 22393880 68 16845569837881272991 23559900 14 18341616949728217166 23569914 152 15335206796883924061 23569914 2 17979032198337495221 249057 25 18190438589117725115 25122255 55 10159697980490675413 2748736 6 18410285883663221461 2838139 119 18413386553085935373 29717793 49 13830139381473216498 3089732 80 9151169857391788573 312425 54 11386364820983602357 3680242 22 17748822999343336692 439807 62 11383827195703104149 465052 167 11746928803162645614 5104073 3 16877938377760217146 59682541 52 16056599803219738573 7970288 3 8573621684062734636 8863177 126 10737290134121368441 > 517.22 16.69 2.85 1.93 14.39 1.33 -0.52 14.51 1.75 0.43 0.65 -1.72 0.07 -0.37 > 1129.308 > 279.2 > 2 5 10 $$$$