17296836 -OEChem-04192414163D 43 45 0 0 0 0 0 0 0999 V2000 -2.3782 -2.7664 -0.4152 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.7255 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 0.4318 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 0.6143 -0.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 0.1117 -0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 1.6564 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 1.4028 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 2.9535 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 3.9970 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -0.6504 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 2.4463 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 0.7127 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 3.7433 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -1.1043 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 5.3841 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -0.7777 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 -1.8549 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 -0.3155 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 -1.7629 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 -1.2019 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 -2.2789 1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -1.9524 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8582 -2.4793 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -3.8705 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 -4.1643 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 3.2257 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -0.5706 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 -1.4216 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 -0.3092 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 2.3483 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 4.5473 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -0.6182 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 6.1239 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 5.6436 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 5.4701 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -0.1919 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.1136 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -0.9471 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -2.8628 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 -2.2824 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 -2.0337 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4488 -4.6178 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 -5.1330 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 17296836 > 0.8 > 1 89 80 110 74 50 18 71 106 101 7 98 22 61 31 10 21 81 127 112 123 40 49 24 13 9 19 82 105 95 63 57 68 124 3 100 33 42 102 25 94 34 6 120 58 114 109 43 47 87 46 117 26 96 115 69 70 83 27 93 2 90 37 103 75 15 104 52 84 45 122 60 38 12 48 55 116 92 121 11 86 118 35 36 29 16 79 97 41 14 99 113 59 64 73 111 119 8 23 91 78 77 30 125 88 44 126 5 32 67 107 76 28 108 62 56 51 72 65 39 66 4 54 20 17 53 85 > 38 1 -0.08 10 0.2 11 -0.15 12 0.57 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 0.71 19 -0.05 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.55 6 0.12 7 0.12 8 -0.15 9 -0.14 > 7 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 19 23 24 25 rings 6 14 16 17 20 21 22 rings 6 6 7 8 9 11 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0107EDC400000001 > 71.2794 > 35.525 > 10319688 45 18410573950892459304 10319926 262 18054215533136084330 10483366 6 18265034870591136605 10622 236 17895744102750230266 11049842 53 17401238589174826860 11056379 131 18196099850240664196 114674 6 17616537693225597875 11552529 35 18263917736174208034 12107183 9 18198362809002078379 12293681 25 18049690148928238605 12523318 42 18268700611575718496 12553582 1 18341630225645345047 12788726 201 18335998479780107610 12969540 37 17976538639425358653 12990986 174 18411419505324721283 13004483 165 18341331179846695399 13631057 29 18408605868671679734 138480 1 15528277525405778199 13955234 65 17620481641808918649 14100547 121 17831289511137281338 14178342 30 18122065295646460110 14394314 77 18409733984280376985 14508693 111 18259984898988326682 14705955 166 17273975727313217249 14844126 61 18336266726183525289 14863182 85 17183348855515234021 14866123 147 18412269407292912059 15042514 8 18340211799642062447 15250474 111 18189053106194091530 16728300 4 17679589935292901425 19319366 153 17686068596726372398 20511986 3 17677887934063603672 20567600 70 18265330797156962058 20600515 1 18130242475291983797 20775530 9 18265336281956825999 21796203 349 17903678315704565555 22956985 138 18122334946341328200 23366157 5 17975983386290799445 23559900 14 18196366142777008499 3421961 26 18053105313621588917 4409770 3 18262231094027770717 444735 79 18267848662369299408 463206 1 18262244442206189667 5924683 9 18265329513114474568 613672 6 18343584044886610967 653340 110 18268710502748802730 79837 15 17980767034506432057 9981440 41 17617101309015612185 > 496.64 11.87 6.75 1.02 10.65 5.95 0.06 -15.83 2.08 -6.96 1.02 1.18 -0.31 -1.83 > 1058.078 > 275.4 > 2 5 10 $$$$