6321408 -OEChem-04262415393D 75 81 0 1 0 0 0 0 0999 V2000 0.2207 2.8258 1.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 2.2563 0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 0.6762 0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 5.0122 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 -2.1221 -0.0970 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2082 -0.2839 -0.7117 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6789 0.4884 0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6334 1.3693 0.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3658 1.4850 1.0677 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1344 -0.1115 0.2616 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0670 -1.0836 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 -1.1326 -1.1598 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2864 0.6855 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 1.7027 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.4480 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 1.4226 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 -0.2175 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -0.3417 -0.3941 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1832 -1.5070 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 1.1167 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 2.7070 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -3.1791 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 -1.7462 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -4.2487 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -0.0945 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 2.1423 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 3.7391 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 -4.3726 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -5.4060 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 1.9737 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 3.4399 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 -1.6800 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -2.8124 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -2.2554 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 1.2483 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -0.3593 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 -1.6291 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -1.8553 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 -1.6869 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 0.1140 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 1.2403 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 1.9746 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 2.6749 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 0.1290 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.9626 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -0.7383 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 -0.0015 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 -2.2497 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 -1.0631 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -3.6487 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 -2.7894 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 -4.4900 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 -0.5062 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 0.9381 -2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -0.5927 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 1.9656 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 1.5202 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 -3.7047 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -4.6515 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -5.4258 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 -6.3815 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 2.3629 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 0.9456 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 2.5597 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 4.2320 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0532 -1.3007 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 -1.0338 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1278 -2.6711 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -2.5560 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 -3.7477 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 -3.0912 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -1.5183 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 -2.5334 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 -3.1623 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 5.0164 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 57 1 0 0 0 0 4 27 1 0 0 0 0 4 75 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 6321408 > 1 > 1 2 > 32 1 -0.36 12 0.27 16 -0.14 17 0.14 18 0.28 19 0.27 2 -0.56 20 -0.14 21 0.08 22 0.37 24 -0.19 26 -0.15 27 0.08 28 -0.2 29 -0.2 3 -0.68 30 0.28 31 -0.15 4 -0.53 5 -0.81 52 0.1 56 0.15 57 0.4 58 0.1 59 0.1 60 0.1 61 0.1 65 0.15 7 0.14 75 0.45 8 0.28 9 0.28 > 7.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 4 23 32 33 34 hydrophobe 5 1 7 9 16 21 rings 6 16 20 21 26 27 31 rings 6 5 6 7 12 15 19 rings 6 6 7 12 16 17 20 rings 8 6 7 8 9 10 11 13 14 rings > 34 > 6 > 1 > 0 > 0 > 0 > 1 > 3 > 0060750000000001 > 199.0433 > 62.792 > 10074138 170 17111829489450914938 10190108 129 17976294470776908219 10863032 1 18129679550718008717 10930396 42 17471540280523909138 10948715 1 17980200012892885268 1100329 8 18050010987089818849 11115154 58 17264075673267752733 11135609 12 18335693889268460755 11421498 54 16914566460345960363 11488393 25 18260551147254799394 11578080 2 17968365789276499733 11991303 11 17467353757004851868 12107183 9 18125732188753442241 12293681 4 16393794022164253510 12553582 1 17907590129068328654 12633257 1 18056493750902840179 12788726 201 17632027390343050513 13009979 54 17987521398865761442 131258 43 18198909120068091742 13140716 1 17981035633034208123 13224815 77 18264203785164657309 13757389 114 17331697747431303830 13911987 19 17903078077156258037 140371 6 17762898762676858622 14068700 675 17771029771634537943 14223421 5 18410291445503217469 144659 178 18337670789737639386 14713325 29 16611382962301158416 14784336 7 18265071163038570158 14787075 74 17695066991388170909 14790565 3 17908711975000953225 14844126 61 17326052854554798106 14863182 85 17901114327877140655 14955137 171 18338503206429101216 15219462 58 18190203302567098697 15927050 60 17906168813591168950 16945 1 17915469512750049484 17349148 13 13263216948865843909 1813 80 17980484460329700302 19319366 153 18124872619125429575 19591789 44 17908422807120097767 20600515 1 17539370312139389586 20775438 99 17831252299962597117 20775530 9 18264478490962498139 21033648 29 17692813005452138577 21033650 10 15792002338817123935 21120745 212 17979643338624992894 21133410 32 16229189082691672306 21421861 104 18340497737322006403 21796203 349 17760973620706246138 22956985 138 18336815438632142146 23559900 14 18337941299736273835 2818148 4 18266470818694338025 3380486 77 17693673523329342057 3383291 50 18267305525289931096 3737641 26 18266477553731254651 392239 28 17982181307218258585 404807 78 16960118286809700379 4058900 60 18122078747199694532 4280585 95 17973711486004022626 4409770 3 17253426799756293932 4461854 278 17253451496135771011 463206 1 17972327213195919987 59755656 520 17832978726449742748 613672 6 18048856521113780726 6442390 28 17904762533048232212 6669772 16 18052818332834733348 70251023 43 18261673675723201219 > 671.25 8.18 6.25 1.58 7.6 3.51 -0.03 5.72 -0.23 -9.5 1.67 0.34 -0.17 -1.54 > 1499.761 > 353.8 > 2 5 10 $$$$