2883119 -OEChem-04182422313D 49 52 0 1 0 0 0 0 0999 V2000 -4.2559 3.6777 -0.9378 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2311 -0.7007 0.5200 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -3.1116 1.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 -3.8106 0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 1.4199 -0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 1.3845 0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 0.3974 -1.5292 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1988 -0.0793 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 0.5431 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -0.7166 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 2.1991 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 0.2185 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.4050 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -1.0654 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -2.4458 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 2.5600 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 2.6778 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -2.1063 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 -2.7964 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -0.6824 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 0.8089 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 3.3541 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 3.4720 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3158 -0.9927 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 0.4986 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 3.8100 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -0.4023 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -2.6008 2.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -4.1057 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 0.8275 -2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 0.3669 -2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -1.1665 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -1.1541 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -0.5359 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 2.2347 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 2.4277 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 -2.3231 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -1.1584 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 1.5135 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 3.8256 2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 -1.6927 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 0.9579 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 4.4277 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -2.6162 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 -1.5816 3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -3.2398 3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4065 -4.4480 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3505 -3.2632 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1554 -4.9368 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 27 1 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 2883119 > 0.8 > 1 27 42 37 32 23 46 31 43 18 44 35 24 28 45 30 17 34 15 26 25 38 40 41 22 47 3 7 33 13 29 39 12 5 21 6 36 8 20 14 2 16 19 4 11 9 10 > 40 1 -0.19 10 -0.14 11 0.1 12 0.09 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.28 29 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.43 6 -0.49 7 0.51 8 0.06 9 0.3 > 5.6 > 7 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 5 6 7 8 9 rings 6 10 13 14 15 18 19 rings 6 11 16 17 22 23 26 rings 6 12 20 21 24 25 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 002BFE2F00000001 > 111.3742 > 35.528 > 10119406 146 17771073696586522398 11991303 11 18263657177245364725 12156800 1 18124844985553377561 12160290 23 18121534355968485077 12293681 4 18341891931256922439 12549972 3 17774145822200100938 12788726 201 18265623245774737406 12977781 61 17773612524105215134 13004483 165 18197780109712843598 13052359 8 18411139087232030933 131258 38 16381747669443147475 13134695 92 17836646697044363447 13135754 10 17825139014921921138 13140716 1 18270969075883864125 13540713 5 18187942711224910564 13911987 19 16963250812331754380 13965767 371 17126536788585661747 14114207 22 15694319754431456939 14844126 61 18343575265767560062 14866123 147 18409446947273895803 15131766 46 15695446723774652136 15629462 23 18201142326952041575 15775530 1 17772218356440924766 15927050 60 18193274087782473150 17138139 8 17983542309936373829 20197701 30 18121220883337921069 20587220 17 16693336728531631017 20832881 197 18118681261013428171 21033648 29 18049992308715957252 21049683 118 17982429534626771984 22182313 1 17346050991279156324 23558518 356 18334862757388846524 23559900 14 17824248518373054764 24893989 43 14224028500270615152 24941158 1 16965500430322684811 3027735 51 18408884027427749074 3380486 145 17628052792440426765 376196 1 17342092603037300876 4073 2 18341328900137010814 4258327 124 18260844691259053676 4409770 3 18410570674565265453 484985 159 18260824891142885138 497634 4 18187361065304898732 5104073 3 18341598301955189984 59755656 520 18195519303389967724 6004065 56 17838043063742880711 7226269 152 18409725184198238629 81228 2 18410582794214128893 9981440 41 17559948827799763276 > 560.56 10.71 5.53 1.88 21.43 1.34 0.9 -3.85 0.64 -12.13 2.02 -0.92 -0.56 0.34 > 1232.584 > 305.7 > 2 5 10 $$$$