647878 -OEChem-05062416243D 37 38 0 0 0 0 0 0 0999 V2000 -5.0356 -0.7119 -0.3325 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 -0.7113 0.3326 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 2.3375 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 0.1583 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 -1.3466 -1.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 0.1590 -0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 -1.3462 1.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 0.1911 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 0.1915 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 1.6210 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 1.6334 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -0.1795 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -0.1794 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 1.2827 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 1.2831 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 0.5416 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 0.5416 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 2.0040 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 2.0042 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8209 -1.9311 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 -1.9305 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 -2.8066 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8137 -2.8059 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -1.0272 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 -1.0271 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 1.5852 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 1.5856 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 0.2468 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 0.2435 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 2.8526 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 2.8528 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9123 -1.9757 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 -1.9753 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7269 -2.7754 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 -3.5863 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 -2.7745 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -3.5856 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 647878 > 0.8 > 1 3 2 4 9 11 12 7 6 8 10 5 > 37 1 1.33 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.33 20 -0.17 21 -0.17 22 -0.3 23 -0.3 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.65 5 -0.65 6 -0.65 7 -0.65 8 -0.01 9 -0.01 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009E2C600000001 > 49.3398 > 35.56 > 10498660 4 11025799782094994596 10883706 89 13397525438209715182 11069576 57 16154532183151229706 11089746 13 7997967964777341384 117089 54 18339657697153654551 11796584 16 18260540096045268937 11961588 58 11963396270776061461 12236239 1 18410856559656289409 12403259 118 12319445623909474641 12422481 6 17418096485850911783 12596602 18 15697993067623404070 12633257 1 15697711592614674624 12760667 363 18341891909744986831 13009979 54 18271817795401880456 13533116 47 18343863346519892944 13551218 46 18131350782495531967 1361 4 18194124011199541982 13878862 14 10447100355382235458 13955234 65 17985263221274243704 14123256 34 18409456889959668582 1420 369 18341610395744363876 14211702 104 18411426115411576999 14251740 57 18272090466428376574 14251764 30 18410864260516716455 14420673 8 18128263272277326830 14576447 43 18114178614884082760 14950920 106 15984814991281903083 15188451 53 16486399027993701983 15238133 3 13614250333583620664 15537594 2 17846775217966099014 17492 89 18341333280597334612 17857418 61 18411416215379720597 1813 80 18187650159390230892 193927 3 18410575088958046210 19784866 240 18407762529846164125 200 152 18186515497196300353 20281389 69 9727634998834842111 20398071 356 18412271627031933255 20621476 21 18271815575230732086 21033648 29 13326860998054444393 21033650 10 15864335931864978765 21267235 1 18410860957686515040 21682296 61 18201726102405613967 22393880 68 17603853529735265137 22950370 63 18410579482709992768 23379529 103 18336554909620083707 23559900 14 18261384611723991993 25122255 55 18334864934889688939 2838139 119 8502376602782965794 2916195 48 10159700188035098863 29717793 49 18335136488117412629 3004659 81 17968089858907018337 312423 11 18409739473006520517 314194 84 18272086162079816093 33382 64 17988927734968589302 3459 39 9150888300752514878 3472631 163 11169912775331766345 34797466 226 13696166050339814370 46194498 28 17967531307337757996 465052 167 18341056306023598863 474113 269 18130220588946057847 5104073 3 18201443609843453377 543368 44 11097858489020225079 559249 180 18340484470527036529 7970288 3 18410575084668964290 999808 66 18342464724621738670 > 451.68 16.19 2.8 1.23 0.04 1.06 0 13.69 0 0 0 0 0.48 0.8 > 937.74 > 255.6 > 2 5 10 $$$$