637305 -OEChem-10012102433D 41 43 0 1 0 0 0 0 0999 V2000 2.0848 -1.5055 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 -1.0023 0.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 -2.2102 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 0.0256 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 -0.1728 -0.8315 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8013 1.0044 -0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2667 -0.4632 0.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2333 0.7154 0.2106 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1779 0.7504 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -1.2905 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 -0.7506 -0.7479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1550 2.3504 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 1.7848 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 2.8352 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -0.0545 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -1.3865 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 -2.5690 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 3.1190 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 0.2692 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 -0.5581 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3969 -0.8914 2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 0.0442 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 0.8967 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -0.8261 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 1.1649 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 1.3866 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 0.9740 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 -1.1677 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 2.3311 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 1.3119 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 3.6176 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 3.3191 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -3.2803 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -2.9376 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 2.8183 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 4.0819 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 1.2425 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 -0.4264 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 -0.4006 2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3743 -1.9749 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4019 -0.5296 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 637305 > 0.6 > 1 2 3 > 25 1 -0.43 10 -0.28 11 0.42 12 -0.28 14 0.14 15 -0.12 16 0.71 17 -0.3 18 -0.3 19 -0.3 2 -0.43 20 0.66 21 0.06 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 0.14 6 0.14 7 0.28 8 0.14 > 3 > 5 1 3 acceptor 1 4 acceptor 5 1 7 8 15 16 rings 5 5 6 9 10 11 rings 7 5 6 7 8 12 13 14 rings > 21 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0009B97900000001 > 52.5467 > 25.421 > 10382601 240 18120363509334755440 10764073 3 14614646219433168614 10967382 1 18270382988999362334 11086676 242 18413392055134285352 11132069 177 18199449095839675080 12251169 10 18201997771839514435 12553582 1 18339634633621275964 12633257 1 18058996385233009890 12644460 14 18044394935093239917 12714826 92 17821721711228387071 13140716 1 18125426764622363776 13383661 66 15794592796564826802 14022347 108 18335428945779140426 14178342 30 17838038669874467098 14787075 74 17822860908485976530 14790565 3 17761495090140166068 14957384 54 13973675165918539696 15163728 17 13254537382358569331 15209294 21 17346881160737851163 15422964 175 18187083940380848427 15527383 91 18411136978202635065 16945 1 18200865296506813188 17357779 13 18265872731787977421 1813 80 18113056047355059580 20739085 24 18269858469885927785 21029758 27 18335145288542091516 21033648 29 18130494276397370601 21330990 113 18054805995689498525 22182313 1 18198892627155550884 23184049 59 18272654553973157167 2334 1 18198607849169667460 23493267 7 17678726848318716357 2748010 2 18126832808087277796 3380486 145 18269253777198247308 3472631 163 15410905054678673787 352729 6 17765702534765791676 5104073 3 18197202652267109178 6992083 37 18200024183017390151 7097593 13 18196092376807755699 81228 2 18046643204401584037 > 408.69 7.68 2.93 1.51 1.84 1.52 -0.47 -3.79 -4.56 -1.05 1.08 1.12 0.05 0.9 > 871.751 > 228 > 2 5 10 $$$$