60192899 -OEChem-04252401013D 60 62 0 1 0 0 0 0 0999 V2000 -1.9862 -4.3445 0.8605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -2.7401 -0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 2.2067 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -1.4669 0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 1.7763 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -0.5226 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -1.3427 0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6773 -0.3482 0.6200 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0282 -2.3538 -0.0406 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9197 0.6989 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 -0.9151 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -3.7084 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 -1.6591 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 -1.1775 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 -0.2649 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 2.7764 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 3.9682 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 -0.7900 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 0.1227 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7637 -0.1399 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 -0.3636 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1151 4.7375 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 3.4762 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 0.8581 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 -1.4289 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5904 1.0147 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -1.2723 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 -0.0505 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 3.2534 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 -1.6710 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 0.0527 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -2.4487 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 0.2617 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 1.1307 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 -3.6310 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 -4.3482 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 2.2095 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 -1.6687 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -0.0535 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 2.3154 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 3.1559 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -5.2125 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 0.2967 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 4.6534 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1998 -0.9910 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 0.6308 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7490 0.1637 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 5.0460 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 5.6431 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 4.1467 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 2.8914 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 4.3289 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 2.8664 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 1.6528 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -2.4041 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3588 -2.1010 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4335 0.0655 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 4.1272 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 2.9952 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 3.5450 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 42 1 0 0 0 0 2 13 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 17 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 23 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 60192899 > 1 > 2 42 67 55 65 61 68 18 69 28 36 9 31 8 15 37 20 47 23 56 38 57 64 22 39 14 63 52 48 27 53 41 33 66 11 40 17 25 13 45 50 26 60 16 44 34 21 70 58 62 19 51 32 46 4 43 30 59 10 7 1 6 29 49 3 35 54 12 5 24 > 38 1 -0.68 10 0.27 11 -0.11 12 0.28 13 0.69 14 -0.15 15 -0.15 16 0.27 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.36 37 0.36 38 0.15 39 0.15 4 -0.51 42 0.4 43 0.37 45 0.15 46 0.15 47 0.15 5 -0.9 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 0.11 8 0.22 9 0.22 > 10.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 donor 3 17 22 23 hydrophobe 4 4 7 8 9 rings 6 11 14 15 18 19 20 rings 6 21 24 25 26 27 28 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0396788300000002 > 84.2089 > 55.821 > 10670039 82 18334578993299717964 10871710 139 18339077095643100133 12107183 9 17972871459552801874 12390115 104 18267879280236571020 12788726 201 18337382760698129787 13140716 1 18118974829937133730 13402501 40 18412544331817041008 13533116 47 17677042457009422842 13911987 19 18188475939951837351 14394314 77 18412267216928916265 14790565 3 18266179426944375555 14955137 171 18191597539435869867 15276724 80 18340204069260417333 15361156 5 18339652251894038550 15537594 2 12463572863648018748 15575132 122 18410572855939146965 17844677 252 18341335505195500964 21033648 144 18342459300441566526 21033648 29 17749378278411184742 21236236 1 18337955588976507605 21315764 268 18410008832644970932 221357 26 18343300366865580476 23559900 14 18340771533282716058 2747138 104 18189069701614985547 283562 15 18336826395224972131 2838139 119 18412261727300861262 3380486 145 18120388789343428683 350125 39 18410296869646109001 469060 322 16443354126438845509 5104073 3 18115584834394839168 > 564.26 14.84 5.27 1.01 17.91 3.77 -0.06 5.78 -1.26 -3.22 0.89 -0.77 -0.07 1.22 > 1180.764 > 320.2 > 2 5 10 $$$$