44303821 -OEChem-04242421063D 67 73 0 1 0 0 0 0 0999 V2000 1.7925 1.8685 1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 2.8710 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 2.3670 -0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 2.6557 0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -3.2210 0.1054 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3783 -0.9204 -0.7385 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9770 -0.4047 0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1755 -0.8944 -0.6755 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5816 1.0555 0.9036 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9901 -2.3236 -0.9534 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6282 0.5440 -0.2073 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3848 1.5250 -0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7505 -1.3411 1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 -0.2332 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 0.1008 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -2.0323 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -2.3190 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -2.8273 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 1.3602 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -3.3401 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 1.0432 -1.0526 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2306 -1.1349 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 1.0417 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 0.1880 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 1.1445 -2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 -0.7874 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 1.4118 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 0.4704 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 3.1507 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 0.1972 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9428 -0.6250 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5512 -0.5909 2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -1.1185 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 1.0879 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -2.7325 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 0.4951 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 -1.1752 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 -1.1004 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -0.1744 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 -2.2331 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 -1.7649 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.2864 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -3.2547 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 -3.0952 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 -3.4382 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 2.1881 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 -4.0658 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 -3.7847 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -0.8326 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 0.6043 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 1.3598 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 2.0174 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 0.2511 -2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 -1.4547 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 2.7175 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0775 0.7258 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 4.1081 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 3.3098 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 2.4200 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -0.2185 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 1.2262 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 2.7195 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6736 -0.2357 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7355 -1.6649 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8580 -1.0024 2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4696 -1.1855 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 0.4334 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 55 1 0 0 0 0 4 27 1 0 0 0 0 4 62 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > 44303821 > 0.8 > 1 5 2 6 4 3 > 29 1 -0.36 10 0.27 12 0.42 14 -0.14 15 -0.29 17 0.14 18 0.27 19 -0.29 2 -0.56 20 0.27 21 0.28 22 -0.14 23 0.08 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.68 39 0.15 4 -0.53 46 0.15 5 -0.81 54 0.15 55 0.4 56 0.15 6 0.14 62 0.45 7 0.14 9 0.28 > 6.4 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 donor 1 5 cation 5 1 7 9 14 23 rings 6 14 22 23 26 27 28 rings 6 5 6 7 10 13 18 rings 6 5 6 8 10 16 20 rings 6 6 7 10 14 17 22 rings 8 6 7 8 9 11 12 15 19 rings > 32 > 7 > 1 > 0 > 0 > 0 > 1 > 2 > 02A405CD00000001 > 158.5628 > 69.589 > 10076449 9 18269293304499905214 10165383 225 18412268371388116104 10190108 129 18124063185641809929 10675989 125 17034411806561954021 10863032 1 18411409631722532566 10948715 1 18410564085668662894 1100329 8 18266740375300690025 11115154 58 16980371256812828487 11421498 54 17203618047303629595 11578080 2 16413771925234123698 11828532 37 16012437039134619651 12035758 1 18410570725355748050 12156800 1 17976564993001913134 12422481 6 18189909788538834971 12788726 201 18131347467334816848 13140716 1 18268980037768723618 13224815 77 18116429246181644885 13402501 40 18408325505938570075 13583140 156 16806421708967488340 13782708 43 17968660393789041394 14223421 5 18120085087799807869 14787075 74 18340759429410300197 14790565 3 18413393120281465241 14955137 171 18337118955174903921 16945 1 18270676472609803846 17349148 13 13623821466328919141 19591789 44 18410851032022199858 21033648 29 18337936953182235465 21421861 104 18123754141153884081 22182313 1 18187922833736034023 23419403 2 18122096167724210338 23559900 14 17908411468554311478 238 59 17760888945520197446 2748010 2 18054769944140152168 3380486 145 18194977458989916643 3383291 50 18339637820946998018 350125 39 18409174336940463278 3737641 26 18268437832692328283 392239 28 18413109446486473931 4258327 124 17314812874134269804 4340502 62 18412266150752912802 439807 62 12974469820172902321 469060 322 17386018234622255693 5104073 3 18263922142309708753 59755656 215 18410578370487595199 6442390 28 18261109673186274474 70251023 43 17770476669935248375 > 630.09 9.19 3.44 1.68 8.31 0.66 -0.25 -1.17 3.1 -0.75 0.62 1.05 -0.23 1.33 > 1427.86 > 322.8 > 2 5 10 $$$$