70609942 -OEChem-04262418293D 60 63 0 1 0 0 0 0 0999 V2000 2.8485 -0.1293 1.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -2.2377 -1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -0.7466 -1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 -2.1467 0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3699 0.0382 1.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.3181 -0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7098 0.9243 -0.0132 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6832 0.8316 -0.6622 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9050 0.1451 0.4808 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0067 1.7042 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -0.3998 -0.0559 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6216 2.0839 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -1.5278 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -1.7078 -0.1355 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9360 -0.5023 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4686 2.1367 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -0.5899 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9078 2.0483 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 2.5710 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 2.0536 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 0.8570 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -0.6818 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -0.8230 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 -1.6137 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 -1.4214 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6949 1.0245 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 -1.4537 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 -0.1187 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 1.0306 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 0.7011 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -0.1912 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 2.1859 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 3.0367 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -1.4139 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -2.4405 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 -2.4742 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 2.9674 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 2.3862 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 0.1730 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 -0.6212 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -1.5636 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 1.9718 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 2.9825 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 2.2861 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 2.4689 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 3.6342 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 1.7936 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 3.1331 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 1.5743 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 0.2785 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -0.2016 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0971 -0.6637 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 -1.8684 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -2.6261 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -3.0785 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 -2.1415 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -0.7078 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 2.0043 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -2.2951 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 -2.5987 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 50 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 22 2 0 0 0 0 4 25 1 0 0 0 0 4 60 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 22 25 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 27 2 0 0 0 0 24 54 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 M END > 70609942 > 0.8 > 1 > 22 1 -0.68 14 0.28 15 0.28 18 0.14 2 -0.68 21 -0.28 22 0.45 24 -0.29 25 0.34 26 -0.14 27 -0.14 28 0.54 3 -0.57 4 -0.68 5 -0.57 50 0.4 54 0.15 55 0.4 58 0.15 59 0.15 60 0.4 9 0.34 > 3.4 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 3 10 19 20 hydrophobe 5 6 7 9 10 12 rings 6 15 21 24 26 27 28 rings 6 6 7 8 11 13 14 rings 6 8 11 15 16 18 21 rings > 28 > 7 > 0 > 0 > 0 > 0 > 1 > 9 > 04356C1600000001 > 116.7312 > 66.076 > 11405975 8 18273493485444795931 11578080 2 17415834949794499632 11961588 58 12463286969540025103 12035758 1 18129933499892585858 12236239 1 17385731253201741310 12403259 226 18335975432658868108 12403259 415 18409164419919531797 12422481 6 18342742888399833359 12616971 3 18272928332152104647 12633257 1 17989485238228207141 12788726 201 17775021080046901528 13009979 54 17822298929116199300 13140716 1 18340484572830765691 13224815 77 18333729147846571277 13583140 156 17386544947561690583 13782708 43 16805319981089271394 14341114 176 18114186349750911089 14790565 3 18338810021080491917 14955137 171 18340485544031360514 15196674 1 18408321111796629429 15209289 33 18113616763825188723 15788980 27 18341888593413081895 17349148 13 18060135453208862366 1813 80 16950281862360087805 18186145 218 18187355549770129588 18222031 100 14779547906813344943 19591789 44 18408601465723533310 20028762 73 18272081725558772847 20261772 1 18412263965015375383 20691752 17 17895182359317829262 20739085 24 18335428983969687621 20775438 99 11389781201570722505 21033648 29 17773574071088492016 21267235 1 18261680281472365018 21792934 111 18334294250412252729 22182313 1 18127976295494885767 23503953 91 17489868254078277623 23522609 53 17899732052477120965 23559900 14 18260821601313766500 2838139 119 15338283317013730409 335352 9 18337384937851053077 350125 39 18409733945720882796 392239 28 18408895022939016299 4093350 32 17274825783995187680 465052 167 18187655699338632747 5104073 3 18342738567594136539 633830 44 18412539937764674175 7495541 125 18407761426324256144 > 546.88 11.9 2.53 1.5 3.5 0.61 0.08 -2.21 -4.8 -1.6 -0.02 0.3 -0.19 -0.02 > 1180.641 > 296.9 > 2 5 10 $$$$