2543 -OEChem-09292112163D 49 51 0 0 0 0 0 0 0999 V2000 -0.4682 -1.9432 -0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 2.8526 0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -2.1528 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -0.9409 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 0.3450 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 0.4517 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 -0.7089 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 -3.3646 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 -2.5544 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 0.5463 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 0.5958 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -0.6643 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0867 -1.0738 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 1.6614 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 1.4578 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 0.3959 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 1.7082 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 1.3080 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 0.5192 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 0.0430 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 -0.5399 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 2.5056 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9835 -0.4477 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -3.7656 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 -3.0999 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -4.1783 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -1.7349 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 -2.8354 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -3.3983 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -0.1663 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 1.5545 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 -1.5815 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 -2.0492 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 2.4666 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1485 -0.5853 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 1.1436 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 2.6504 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 1.5215 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 0.4047 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 -0.0915 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 -0.4168 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -1.5415 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 2.3007 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 3.3404 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3859 2.8144 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 3.5562 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4646 -0.6017 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3565 -1.2126 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 0.5317 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 12 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 20 2 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 2543 > 0.8 > 7 3 15 4 16 10 9 12 6 11 14 5 13 2 1 8 > 21 1 -0.36 10 -0.14 11 0.14 12 -0.15 13 -0.15 14 0.08 15 -0.15 17 -0.15 18 -0.14 2 -0.53 20 -0.15 22 0.14 3 0.42 32 0.15 33 0.15 34 0.15 37 0.15 4 -0.14 40 0.15 46 0.45 7 0.08 > 4.4 > 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 3 3 8 9 hydrophobe 4 11 16 19 21 hydrophobe 6 1 3 4 5 6 7 rings 6 4 5 13 15 18 20 rings 6 6 7 10 12 14 17 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 000009EF00000007 > 71.7595 > 40.646 > 10319926 262 18270667758463824930 10411042 1 17978791534862477135 10906281 52 18271542917526422324 10967382 1 18411422791691965191 11045977 3 18130782382893399592 11315181 36 18114463443908355124 11524674 6 17418371394402979590 11578080 2 13397536475969678385 12035758 1 18340499945040633259 12236239 1 17967254204722091444 12403260 363 18339076124875080741 12788726 201 18336261241821745656 12838862 33 18338499856270882957 13140716 1 18267585891031215425 13288520 33 18410575097896250940 13402501 40 18272652329496316678 13914758 101 15410624631784307730 14420673 8 18410576176355399210 14840074 17 16515681135528363842 14856354 85 16298396763637069794 14866123 147 18335983172506752203 15042514 8 18265053703363482379 15131766 46 15938682867445010687 15196674 1 18411419471355282167 15537594 2 17603579721591715458 15927050 60 18409445860669015979 16945 1 18340766070010072767 17093844 174 18341327873196533858 17492 89 18049163564151617066 1813 80 17095241398309741958 20642791 35 18193559965422655794 20681677 155 18333447647279249240 21033648 29 17774425183815330368 21236236 1 18341328972138598735 21267235 1 18336270131834251027 21279426 13 18268433425633441702 22182313 1 18129124301704233623 2297311 6 18413395337180194532 23035841 295 18259983761169470354 23366157 5 17755014542677676908 23402539 116 18343576347935613101 23559900 14 18343016705919438264 2748010 2 18267321858623413183 3004659 81 18259705614856042372 335352 9 18410573985230982157 3383291 50 18262799687025407003 34934 24 18410569565714785418 4015057 19 17987783241399762513 4073 2 18115028619435713850 5104073 3 18265060141761669715 5265222 85 18337681935720513254 5364581 5 17981308295498216120 5385378 56 18194691371803716945 559249 180 18335419062937754730 59755656 215 18342178817966402390 59755656 520 18408878512499297823 6138700 20 18410855438679751063 6328613 192 18261678155574700316 70251023 43 17763175139464487723 7226269 152 18343021068836279336 9981440 41 18410016528936741619 > 461.59 14.08 2.91 0.85 28.26 1.04 -0.18 -1.98 -0.1 -4.07 -0.1 0.19 0.33 0.33 > 988.375 > 257.6 > 2 5 10 $$$$