42608116 -OEChem-12061804013D 46 48 0 1 0 0 0 0 0999 V2000 0.8438 -0.1566 0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 2.5643 -1.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 1.1501 -1.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 -2.4114 1.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 1.5629 1.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 -2.9110 1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 1.2263 0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9075 1.8716 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 1.3125 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 0.5565 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 1.7539 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -0.3435 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 0.7410 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 0.8223 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 1.9654 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 0.3031 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -1.5174 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 0.2043 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8111 1.4752 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 2.0468 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 -1.7733 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -0.8627 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 -1.0893 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 -2.3361 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 -3.5858 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9442 -2.5693 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 1.7371 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 2.9323 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 1.3813 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 0.2282 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 2.4158 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 0.9053 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 0.0746 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 2.5583 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9835 -1.0604 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7508 -0.9790 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 1.9538 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -3.1571 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 2.0476 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5994 -2.9190 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 -4.2664 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -4.0998 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 -3.3633 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -2.8954 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 -3.3621 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -1.7061 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 37 1 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 41 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 > 42608116 > 0.8 > 1 44 31 17 12 40 43 9 15 24 32 14 45 18 53 21 7 36 54 27 22 58 49 4 6 34 38 26 56 13 28 2 29 3 10 52 37 5 33 20 11 23 51 39 57 16 19 30 41 46 25 48 8 47 55 50 42 35 > 35 1 -0.36 10 0.09 11 0.42 12 0.08 13 -0.15 14 -0.14 15 -0.15 16 0.08 17 0.08 18 0.28 19 0.08 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.29 24 -0.28 25 0.14 26 0.14 3 -0.53 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 39 0.45 4 -0.53 40 0.45 5 -0.53 6 -0.53 7 0.42 8 0.06 9 -0.14 > 3.6 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 3 24 25 26 hydrophobe 6 1 7 8 10 11 12 rings 6 10 12 16 17 21 22 rings 6 9 13 14 15 19 20 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 114 > 028A25F400000001 > 68.7004 > 50.781 > 10616163 171 18272653450324986783 10622 236 18337652166612049423 114674 6 16540156595012206095 11578080 2 18196905847656436976 11796584 16 18272937098138223021 12236239 1 18341338790502870449 12596602 18 18202282520151419704 12616971 3 18261959535454975224 12788726 201 18201162156378326231 13009979 54 18342739585327142960 13167823 11 18411138051970546941 13631057 29 18268991058501869679 13726171 33 17487078866352368305 14117953 113 17906161859210799391 14251757 5 18268993274800550767 14480069 147 18188213203806792683 14576447 43 18336543919114719244 15250474 111 18411414003640868423 15537594 2 18335430049168588471 17138139 8 18123180466224454518 17349148 13 18336829701859342256 17909252 39 18198623430799931922 1813 80 17974585606284726404 19319366 153 17689990554476244111 200 152 18261679168506493600 20028762 73 18337382748230972602 20511986 3 18410845543175769593 20554085 129 16772108026478159841 20645477 70 17531257132039842496 20775530 9 18196078062130508623 21033648 29 15123503653832216241 21054139 6 18335983181291059870 21065201 7 17131002966278916012 23557571 272 16343151203446204512 23559900 14 17988351650536107697 24771293 8 18408323320418025012 3004659 81 18337098047369072223 329604 57 18267867357718619951 439807 62 18261669389710148199 44880168 125 17059789930357539215 46194498 28 15503247568216798628 463206 1 18407760326443272539 5104073 3 17847060008293623913 5326457 24 18408600370438294782 574716 61 18260544524251431743 602551 16 17203603787611007020 633830 44 16805319981574697357 > 499.85 12.32 3.55 1.54 0.27 2.41 -0.11 6.01 1.42 -2.6 -0.38 0.01 -0.37 -4.07 > 1088.574 > 271.1 > 2 5 10 $$$$