145659 -OEChem-05072418053D 47 49 0 0 0 0 0 0 0999 V2000 0.0891 0.5752 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 -1.9606 0.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4257 0.3541 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 2.7592 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 -3.0692 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 0.3842 1.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4028 0.2833 -0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 -0.7444 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 0.4700 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -0.5770 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -0.7919 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 -1.9699 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -0.3513 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 0.3870 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 1.6470 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -1.8034 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 1.6038 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -0.0863 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 -0.4008 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 0.1278 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 0.0774 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -0.1867 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -2.3402 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1166 0.1642 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4081 3.4826 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 1.7509 2.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 0.2148 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 2.5955 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -2.6893 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -0.0453 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.6047 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 -0.2406 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 -3.3834 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 -1.7209 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -2.2502 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8998 0.9826 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1902 0.1575 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 -0.7939 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 3.8014 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 2.8723 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9850 4.3713 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 2.1914 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7846 2.3215 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 1.7916 3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5814 0.9982 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 -0.7851 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 0.4030 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 25 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 145659 > 0.8 > 11 1 6 9 4 13 10 14 12 5 8 2 7 3 > 32 1 -0.16 10 0.05 11 0.08 12 0.47 13 0.03 14 0.08 15 -0.15 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.36 5 -0.57 6 -0.36 7 -0.36 8 0.09 9 0.08 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 1 8 9 10 12 16 rings 6 13 18 19 20 21 22 rings 6 8 9 11 14 15 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000238FB0000000B > 134.5803 > 50.806 > 10319926 262 18339066152129948426 10411042 1 17904210570271085347 10670039 82 18335988562869654084 10912923 1 17312820494212591272 11315181 36 18041006162973143716 12107183 9 17826503367360631034 12166972 35 13686294678159461474 12236239 1 17385725829069749854 12390115 104 18270970033598313241 12403259 415 18131071550119165594 12596602 18 16805605888651260864 12616971 3 16370719331434706258 12788726 201 17606131820459671570 13140716 1 18047759488072057251 13402501 40 18130496505264162696 13533116 47 18341890732750601878 13540713 5 18051119299870423247 13782708 43 17989211456092364366 14341114 328 17458343026859309674 14739800 52 18268128912325444704 15131766 46 16009890500693701654 17844677 252 17346884437930156528 18681886 176 18188218710312938700 19377110 9 17530690913151851648 20511986 3 17385990802080242311 20645477 70 16702308914832451326 21033648 29 18060411422464871696 21792961 116 17845671283249793942 22122407 14 15936422112814774357 22182313 1 18269014041120368799 23557571 272 18341905108000113622 23559900 14 18341341020065326222 23569914 152 16192568503571621908 2916195 48 18130496479209301168 34797466 226 17346595296172857388 4015057 19 16415477190259153354 469060 322 18190483673816323107 5104073 3 18336542707617717099 5265222 85 18268723860877601438 5283173 99 18272652324848317880 7808743 9 18262805064155233636 90127 26 18060698386098621608 9981440 41 18261672576533424571 > 514.56 15.95 2.62 1.53 12.75 0.7 0.41 5.13 -1.55 -4.97 0.95 2.53 0.28 1.73 > 1116.895 > 282.3 > 2 5 10 $$$$