53457221 -OEChem-04192415593D 49 50 0 0 0 0 0 0 0999 V2000 -1.0300 0.2257 -2.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 -1.5145 -0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 1.2162 -0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 1.8774 0.8381 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3153 1.2255 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -0.8409 0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 2.2313 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 2.4101 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 1.6222 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 2.8890 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 0.2199 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -0.9088 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.9347 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 0.1300 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 0.2233 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 -2.0504 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 -0.0472 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 0.7768 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -0.6053 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 0.6882 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -0.6940 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 -2.6779 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 -0.1416 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 -2.5174 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 -1.8030 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 0.9879 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 1.4150 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 3.1513 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 2.6306 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 3.2534 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 1.2512 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 0.8638 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0054 2.5603 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 2.8065 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 2.6477 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 3.8867 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 1.1401 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 -1.6418 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -2.7451 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 1.3508 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 -1.0959 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 1.1971 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -1.2622 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -3.1884 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8754 0.6789 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8157 -1.0913 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1680 -0.0931 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 -2.8759 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0356 -1.4382 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 37 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 22 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M CHG 1 4 1 M END > 53457221 > 1 > 1 15 26 30 39 7 49 46 20 19 36 27 9 8 50 43 28 33 32 48 23 29 10 13 16 5 37 25 35 45 2 24 11 42 22 41 18 6 31 34 21 17 40 3 38 14 47 12 44 4 > 36 1 -0.57 10 0.5 11 0.62 12 0.12 13 -0.11 14 0.09 15 0.54 16 0.09 17 -0.14 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.01 26 0.45 3 -0.57 37 0.37 38 0.37 39 0.15 4 -0.96 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.73 6 -0.54 7 0.5 8 0.3 9 0.5 > 9 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 5 2 16 22 24 25 rings 6 14 17 18 19 20 21 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 10 > 032FB14500000001 > 64.545 > 45.677 > 10291535 26 17561084674761439769 1100329 8 18410862079412029313 11315181 36 18114177579786317294 11578080 2 17416711075852089791 12107183 9 17828188905975085658 12236239 1 17895190043605321438 12390115 104 18342747281950852274 12403259 415 17560794472906756586 12616971 3 17530972375976915820 12633257 1 18408326562036606452 12760667 363 18262231235033918199 12788726 201 18266190585100397566 12838862 33 18339072706577381513 13140716 1 18411419539785297089 13583140 156 17418088815202792122 13947920 75 17917416628622337543 14068700 675 18269832189867208575 15021287 119 17240770566575658260 17844677 252 18201155555176843464 17980427 23 18335988639709346501 18915476 22 16773249378754109247 200 152 18114174298067689614 21033648 29 17560501981307393970 21065198 48 18187080672712413978 21202864 24 18335707109330557301 21236236 1 18411135844346826511 21267235 1 18040433326622516442 21756936 100 18059851710632259913 22182313 1 17703248238034551502 23522609 53 17896063021583942140 23557571 272 18131082540460473878 23559900 14 17897717902077869308 25147074 1 18041853903739523132 25269216 80 18190205506165397030 3004659 81 17096074901196250210 312423 11 18041566939957865492 350125 39 18334574685210136652 497634 4 18040711489735973638 5104073 3 18336533985567676432 5171179 24 17773018968673686921 56633871 153 17609192582259756610 > 481.94 15.27 3 1.32 22.65 0.21 0.06 0.66 4.32 -6.96 0.8 -0.36 0.42 -1.58 > 1008.067 > 272.2 > 2 5 10 $$$$