11823236 -OEChem-04252414063D 43 45 0 1 0 0 0 0 0999 V2000 -0.1094 -2.7870 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 -0.2988 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 1.6118 -0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 1.3976 1.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 3.6553 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -2.2385 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -0.8339 0.3781 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4830 0.1179 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -0.5442 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -2.2740 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -3.2005 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -1.9360 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 0.2064 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 -2.5454 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -0.3885 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 0.9422 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 -1.7754 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 1.6754 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 0.4521 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 1.3708 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 3.1781 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 2.4379 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 1.7769 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -0.9275 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 1.0147 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 0.4573 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -3.2928 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -1.9294 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -1.6583 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -2.9034 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 -4.2227 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 -3.2453 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 -3.6263 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 -2.2718 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 1.3255 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -0.0137 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 1.8694 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7589 1.7022 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7014 0.2937 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 3.7006 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 3.3900 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 3.6015 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 2.4083 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 M END > 11823236 > 0.6 > 2 9 1 6 7 5 8 3 4 > 23 1 -0.36 12 0.08 13 0.08 14 -0.15 15 0.03 16 0.66 17 -0.15 18 0.06 19 -0.18 2 -0.43 22 0.71 23 -0.14 3 -0.23 33 0.15 34 0.15 36 0.15 4 -0.57 43 0.15 5 -0.57 6 0.28 7 0.28 8 0.14 9 -0.14 > 3.8 > 8 1 1 acceptor 1 4 acceptor 1 5 acceptor 3 18 20 21 hydrophobe 3 6 10 11 hydrophobe 6 1 6 7 8 9 12 rings 6 3 13 15 19 22 23 rings 6 9 12 13 14 15 17 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00B4688400000002 > 73.982 > 40.651 > 10411042 1 17329427246977051235 10670039 82 17829904479191158268 10871710 139 17905615754177264853 10967382 1 18338235947393258754 1100329 8 18336542708187701594 11370993 70 18410290285635291577 11725454 13 17386839514068276237 12107183 9 18262786394765270154 12173636 292 18193837269726841062 12403260 363 18267295431504900993 12633257 1 18261098656979892354 12788726 201 18266163119244320339 13140716 1 18337101350261986026 13583140 156 18041291967245435555 138480 1 17545318575593494995 13965767 371 18114728404878763524 14123255 52 18409729547478959029 14178342 30 18265879415173515826 14466204 15 17830726556646065928 14863182 85 12141853059952802007 15475509 8 17555195557581873086 17834072 32 18411421700237755833 17980427 23 18055883633687451394 19591789 44 17905608805056991958 20157964 124 18337387129028360581 20510252 161 17980768451824592842 21033650 10 15768955479555354296 21524375 3 18271242721187844131 21709351 56 18123742055363794013 21860390 5 18055917593423733486 21864079 5 18337953523228749722 22182937 141 18411423946494926883 23227448 37 18410855490472611927 23558518 356 18043531826970935586 23559900 14 18201723934185288942 283562 15 17977098290585595955 335352 9 18410292472327436054 34934 24 18410006620494077498 350125 39 18338241590537245634 3882209 13 11986450315656618701 469060 322 17759821616277581667 474 4 18268993077442285051 5048184 11 18410858793112941528 5104073 3 18335137596366636130 5939293 188 18121496843344261547 633830 44 17700988643335297033 7164475 11 18270673311160855727 7832392 63 18411135827510011086 9981440 41 18049434035759278122 > 443.98 9.21 4.22 0.88 3.37 0.38 0.11 7.45 0.03 0.26 0.42 0.55 -0.2 -0.37 > 956.141 > 243.6 > 2 5 10 $$$$