54781169 -OEChem-04192402533D 44 46 0 0 0 0 0 0 0999 V2000 3.2107 1.4918 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -2.0769 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -2.0651 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -0.6614 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 0.0877 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -1.4891 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -1.8140 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 -0.9862 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 0.1108 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 -2.8200 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -3.1449 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 -0.9880 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 -1.2903 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -3.6479 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 1.3032 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 0.8735 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 -0.0624 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0146 2.3224 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 0.9567 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9445 2.1492 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5421 0.2758 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 2.2448 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6955 1.0494 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 3.0184 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 2.4206 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 2.7420 2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 0.0436 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 0.2932 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -3.2833 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 -3.8055 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -4.6841 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -0.9857 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 0.6185 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 3.2747 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6949 0.8220 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6484 2.9421 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 -0.7775 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 2.7235 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6313 0.5853 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4101 4.0861 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5459 3.0229 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 2.7188 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 3.5777 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 2.8803 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 54781169 > 0.8 > 9 72 26 63 71 12 57 41 49 29 37 36 67 60 7 2 65 3 21 38 22 44 70 68 74 11 14 69 20 5 30 1 66 43 4 47 55 56 8 24 10 42 59 50 45 23 32 34 53 73 52 25 17 58 6 35 31 64 46 40 51 19 61 18 28 48 33 16 54 13 39 15 27 62 > 41 1 -0.36 10 -0.15 11 -0.15 12 0.54 13 0.54 14 -0.15 15 0.08 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 5 -0.55 6 0.12 7 0.09 8 -0.15 9 0.09 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 16 21 22 23 24 25 rings 6 6 7 8 10 11 14 rings 6 9 15 17 18 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0343E4F100000009 > 99.2063 > 40.597 > 10050765 1 18408043996344625979 11273773 38 18261680354213152460 1200032 147 17967259689368798920 12107183 9 18188759571039118906 12124843 1 18131074830995080932 12390115 104 18410586093076079035 12422481 6 16950281759132887735 12596602 18 16298391287580284001 13540713 5 18262500563870093875 13782708 43 12966827054396935125 13878862 14 18117254992135457285 13885169 86 18261685830338275981 13944108 23 17980202980783890881 14257110 125 18408324367666566015 14347329 18 18335701680423544608 14790565 3 18336829701911972589 14840074 17 17603308158819678245 14848178 96 18410851032180494569 14849402 71 18045499716303503906 14931854 50 18131075900483901088 15142526 21 18114745932793383971 15183329 4 17704079473094009216 15198563 99 17983289628420961471 15238133 3 18411129256658168834 15322687 12 18341889671392007336 15513586 35 16446739741477885301 15721738 15 17988651766029416558 15980000 95 17399798203194884362 16993089 31 13470105442727899173 18608769 82 18265622151054481947 20058555 10 18335137532543831221 20691028 202 18334860506704683949 21033648 29 18338795736129535224 21049683 118 18042105653279454675 21279426 13 18271818921289206820 22289505 5 18131358531565963028 23569914 152 17555756321618156318 245318 6 17822874068271423917 270888 7 18335139778357325071 2747138 104 18045228391088745003 2748736 6 18334286561661163645 2838139 119 18342730802398746991 3472631 163 18412827958561811431 3918712 181 18408876335284090861 42767 28 18130791135525221465 44249763 50 17702368731895902014 508706 21 18267581493010759793 5104073 3 17894628158197589866 5252454 2 18334284357999802430 54583773 228 18409161088581157477 59682541 52 16845294895248931485 636775 72 18194682799097304564 7288768 16 17967534580013471571 7808743 9 18334857255118632122 7970288 3 10015577290314105469 > 507.5 17.51 4.27 1.13 8.76 1.42 0.22 -18.07 -5.15 1.49 1.18 -1.8 -0.69 0.43 > 1102.999 > 274.4 > 2 5 10 $$$$