67119590 -OEChem-04192415533D 51 54 0 1 0 0 0 0 0999 V2000 4.2142 0.9186 -0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 2.3649 -0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 1.6421 1.2843 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4315 -2.5034 0.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -0.4745 -1.2263 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4954 -1.0400 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 2.1825 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 2.6396 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 1.3335 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 -0.6772 -2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 2.6945 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 1.2458 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 0.5209 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 2.2701 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 0.8213 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7534 -0.3241 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 -2.3631 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 -0.2391 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 1.5678 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 0.6857 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 -1.5163 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 -0.6508 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 -1.6544 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5274 -2.8853 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6686 -0.7612 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 -0.1845 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6321 -2.0843 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9238 -1.1999 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6029 -2.3291 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -1.0084 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 2.8428 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 3.5737 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4077 -0.1524 -3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -0.2627 -3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -1.7372 -2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 3.4233 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 0.8415 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 2.6714 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 0.0992 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 1.0059 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -2.9981 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 0.7906 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 1.6020 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 -0.8425 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 -2.5660 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -3.9156 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5303 -0.1387 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2071 0.7167 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4643 -2.4910 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8773 -1.1086 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3013 -3.1556 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 3 40 1 0 0 0 0 4 21 1 0 0 0 0 4 29 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 13 22 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 18 25 2 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 67119590 > 1 > 1 92 131 116 29 112 22 78 79 121 107 124 114 7 65 36 141 125 19 102 138 111 85 33 96 98 115 25 100 132 54 110 5 95 9 17 84 127 74 66 134 129 40 37 67 93 52 122 30 13 103 4 56 106 42 109 126 118 70 51 133 61 16 45 18 104 59 86 47 39 48 28 128 44 140 11 136 69 76 49 120 34 27 63 108 72 23 123 60 99 75 6 15 68 77 2 57 130 24 87 46 43 58 105 35 89 71 38 53 64 88 20 90 82 10 26 113 137 55 97 139 135 21 142 3 41 12 50 101 91 83 81 119 80 117 73 8 94 32 31 14 62 > 43 1 -0.36 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 0.31 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.73 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.42 50 0.15 51 0.15 6 -0.14 7 -0.14 8 0.44 9 0.08 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 13 16 20 21 22 23 rings 6 4 16 21 26 28 29 rings 6 6 17 18 24 25 27 rings 6 7 9 11 12 14 15 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 040029E600000001 > 91.5254 > 40.629 > 10 15 11240001161561859175 10693767 8 18186516575786629290 10883706 17 18260552272283406498 10917259 69 18128537069256349937 10939801 23 18272650203956997094 11211813 128 17918276433930907790 11399510 152 16055759729429139178 11410812 94 16733254648327144300 11475781 23 13840558397562243340 11720765 8 18337110180399177240 11809386 21 18340771433923507497 11828042 58 17895472532912004989 11828532 37 18190187965213244891 12013929 112 17677035881989168127 12758862 65 17847061108211758106 12838863 1 18412257316269734630 12895837 130 8934706808613775193 13782708 43 18343305881498002925 14040221 8 17241868936390544991 14068700 675 18411139121259726137 14211702 104 18270407075376684606 14347332 77 18409733936872524361 14664723 55 10881682369237219862 14931854 50 17821719534012491963 14951699 99 10735876179374181216 15183329 4 17385720287923465840 15510800 12 18131075892104593446 15519825 34 14979661244072877263 15530120 55 16300380390009599726 18393751 57 10375878472424553481 18603816 31 17917135183620974343 190975 80 17704067404794804000 19304671 126 14201408209218906510 20028762 73 18337675197007159066 2026 5 18337669720058894706 20691028 202 8646476410908131454 21223535 225 14996560625457941606 21315764 119 17312823788152132183 21344244 78 15338845299903236401 21585481 104 16950562160504911413 21585482 111 10303547099427151739 21585483 132 17897153638329602378 22149856 69 16845025528222643914 23559900 14 18261955279891880181 23569943 247 18412546527305459219 2838139 119 11602824656920258404 3004659 81 18186795911479411617 32027 91 18269834371446831409 3383291 50 18131634499888886935 3504750 166 17976260132746063056 4169191 19 8862953771202990331 437795 139 18335425642764504772 439807 62 18408605863933509791 4408954 87 17703495654739263326 504579 68 16950558883381566563 5718773 13 18411417302027500014 5874358 3 16915923241258559455 59682541 35 17632569453944149802 59682541 52 17676776448061699580 6081469 158 18040429997859053135 6438161 24 18411132554507392387 96874 4 18334572396325254258 9689198 14 9943520838958543304 9962374 69 17488730307305277733 > 575.11 25.05 3.32 1.49 5.66 0.21 0.54 -25.21 2.67 -0.67 -0.63 -1.27 0.1 -0.88 > 1261.193 > 309.4 > 2 5 10 $$$$