899336 -OEChem-03282408123D 46 48 0 0 0 0 0 0 0999 V2000 0.4822 -1.9426 1.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 3.1910 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 1.2343 -1.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 2.3847 -1.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 0.1617 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 0.5088 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 0.9439 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 0.0262 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -1.6057 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 -1.1874 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -0.7808 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 0.5207 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 0.8523 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -1.2435 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 -0.8688 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -2.8457 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 -1.1910 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 0.4036 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 -1.6923 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6622 -1.3489 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 2.2477 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -3.2523 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -2.4257 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 -2.0709 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 4.5203 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 5.4605 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 1.5940 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 0.1144 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 1.8640 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -1.8927 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -3.5092 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 -0.5641 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 1.0587 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 -2.6845 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -2.0203 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3413 -0.5036 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 -4.2139 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 -2.7425 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 -1.4118 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3649 -2.4072 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7759 -2.9485 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 4.8239 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 4.5464 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 6.4880 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 5.1588 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 5.4316 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 12 2 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 899336 > 0.8 > 1 28 9 32 21 2 33 19 13 18 29 24 17 16 23 25 15 10 31 22 6 7 11 27 14 5 12 20 3 30 26 8 4 > 32 1 -0.57 10 0.47 11 0.09 12 0.47 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.14 21 0.71 22 -0.15 23 -0.15 25 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.57 5 -0.12 6 0.28 7 0.03 8 -0.14 9 0.09 > 6 > 7 1 1 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 6 5 7 9 10 11 12 rings 6 8 13 14 15 18 19 rings 6 9 11 16 17 22 23 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 000DB90800000001 > 69.3515 > 35.543 > 10498660 4 16008742529197941215 10764073 3 16163204073951053089 11115154 58 18338511938119089293 11578080 2 18129367225149590680 12553582 1 18262246503721510915 12788726 201 17903915552644487153 13134695 92 18411146852195207469 13140716 1 18118145609475839530 13540713 5 17464554005501114202 13782708 43 17699858320182891982 13911987 19 17972907979411734996 13955234 65 18196938996671950177 14739800 52 12252168693935079959 14790565 3 17255404821275603980 15209294 21 9439106629273151603 15210252 30 16225761917842189813 1813 80 18202290168902468839 20626108 58 18202279191214038207 20775438 99 17905304567060620167 21304303 282 16759701548716750980 221357 26 18186519887206570039 22393880 68 17748824159385784043 23559900 14 18337666533630381187 238 59 18118129297158633931 23929065 36 18048860911318333384 24941158 1 18050253111618778237 25222932 49 15909647007935321415 2748010 2 17036164908525498616 4017518 198 17767686423695705484 46194498 28 16951991641464278495 463206 1 18335990813100486635 57527358 35 15767842838756607128 6004065 56 18338513174710604234 6669772 16 17909273820899697436 7164475 11 18046912580745669430 7471813 234 18409732820444355918 79837 15 9510873982311451013 9981440 41 17403171994125154969 > 511.59 9.38 5.21 1.58 9.28 8.96 0.15 -11.1 4.71 -4.22 -0.68 0.55 -0.44 -0.71 > 1112.119 > 278.5 > 2 5 10 $$$$