55756721 -OEChem-04192408033D 42 46 0 0 0 0 0 0 0999 V2000 -2.8083 -0.3189 0.6927 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 1.6047 -1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -1.7821 -0.8462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 0.3057 -0.2075 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 1.2270 -1.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 1.1650 -1.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -0.0880 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -1.1455 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 1.2511 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.8424 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 0.4824 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 1.5176 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 -0.2913 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 2.3113 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -2.5185 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 0.8452 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 0.7705 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 2.0726 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -3.4946 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -3.0757 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 0.4988 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 0.1179 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 0.3926 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -1.0056 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4961 0.9757 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0561 -1.2715 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8072 0.7099 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0872 -0.4137 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 2.5461 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -1.2906 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 3.3402 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 -2.8554 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7826 0.5742 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 2.9010 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -4.5447 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -3.7874 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 -0.3029 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 -1.7242 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3021 1.8590 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2760 -2.1492 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6103 1.3778 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1082 -0.6213 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 10 1 0 0 0 0 3 20 2 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 55756721 > 0.8 > 1 5 12 6 4 10 9 11 8 7 3 2 > 39 1 -0.08 10 0.31 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 0.44 22 0.05 23 0.33 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.15 42 0.15 5 -0.34 6 -0.34 > 4 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 5 1 5 6 21 23 rings 6 22 24 25 26 27 28 rings 6 3 8 10 15 19 20 rings 6 7 8 9 10 11 12 rings 6 7 9 13 14 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0352C7B100000001 > 90.6839 > 45.727 > 10 15 18335137626394372744 10162869 55 18271795874653153709 10165383 225 18411701024475302204 10258939 38 17968087608191810896 10411042 1 17838619960394271270 10670039 82 13470418759526031411 10835480 77 18339073792761080133 11719270 70 18409732880500265710 11828532 37 16733841924811696025 12166972 35 13117998907260847087 12236239 1 17203601597510248740 12596602 18 17632858646180772279 12730499 353 18411981352167886270 13073987 5 18342743966748010713 13533116 47 18271810090435681923 13540713 4 18117831101826871916 14251757 52 15123503735742361890 14461889 52 18334577966486088427 14565420 104 18272081747512760752 146900 427 17917706920349326480 15419008 42 17897712173113912071 15419008 91 17967799549568202541 15475509 35 17168973497223205826 15721738 202 18272369720411123514 16990366 60 17977666412387367770 16992610 120 18265345087742778004 16994733 274 15410032115661110770 19315958 150 18413112753996569411 19377110 9 17775568615715384369 1979834 28 18408887339131799284 20157964 124 18343303656399111746 20505436 4 17561075947725335662 20771845 171 17895206485288945518 21049683 271 18265904558582402086 21130935 74 18410862019456417883 21197605 99 18337113478775792115 21623969 137 18409448085244621523 21781051 124 18260835882950580602 21859007 373 17677600974667078805 22149856 69 18337126583316474761 22224240 67 18342170107345191490 22899556 105 17553788166294931590 22956985 138 17607513641216202330 23572383 38 18188220861643622403 23576562 1 8934699124674430336 3004659 81 16950576479625279967 3178227 256 18412538822059575368 3383291 50 17386016109082930827 3663271 9 18130794443393253219 397830 11 18334856100305257661 4073 2 18334581286722856267 4093350 32 17203613666537266222 4340502 62 18343864437689272182 465052 167 17894624851810729856 4874694 18 18408315589318116731 5104073 3 18337954463795173225 54076057 127 17775293759289084390 54076057 255 15482386538688116346 5758199 1 18130784603238315640 6441014 3 17256245939102550003 > 554.28 21.97 2.7 1.24 33.13 2.27 -0.08 -3.89 10.62 -4.9 -0.33 0.3 -0.24 2.35 > 1240.798 > 295 > 2 5 10 $$$$