13109 -OEChem-05132414163D 51 54 0 1 0 0 0 0 0999 V2000 4.6433 -0.7052 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1753 -0.1240 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -0.3568 -0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3715 0.9190 0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0561 0.8519 -0.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7917 -0.3604 0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5818 0.0623 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4872 -1.5446 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 2.0484 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -1.6738 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 -0.4903 -0.4332 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7146 1.5361 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 2.1422 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -0.6718 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 2.0549 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 0.8352 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -1.6234 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 -1.9423 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 -0.0093 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -1.5890 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 0.9552 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 -0.2461 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 -0.0680 2.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 1.0346 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.7192 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -0.1602 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 -1.3780 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -2.5056 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 2.9792 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 2.2558 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 -2.0299 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -2.4585 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.7489 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 1.6157 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 2.1655 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 3.0012 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 2.3303 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 0.1430 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -0.7934 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 2.0100 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 2.9770 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 -1.5487 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 -2.5983 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 -1.7162 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 -2.6128 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 -2.5379 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -1.5797 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9847 -2.3628 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -1.7732 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 1.9155 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -0.1201 4.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 47 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 3 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 13109 > 0.6 > 1 > 14 1 -0.68 11 0.14 15 0.14 16 -0.28 19 -0.2 2 -0.57 20 0.06 21 -0.14 22 0.49 23 -0.18 47 0.4 50 0.15 51 0.18 7 0.48 > 2.8 > 9 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 23 hydrophobe 5 3 4 7 9 12 rings 6 11 16 17 20 21 22 rings 6 3 4 5 6 8 10 rings 6 5 6 11 13 15 16 rings > 23 > 6 > 0 > 0 > 0 > 0 > 1 > 8 > 0000333500000001 > 73.6491 > 45.765 > 11132069 177 18412824681691323775 11578080 2 16915087663512566074 12236239 1 17168145607336355084 12403259 415 18131061624307664144 12553582 1 18334293163215489631 12633257 1 18336539499450907881 12788726 201 18334018272076159945 12839892 36 18262500529562317235 13134695 92 17059772188279407918 13140716 1 18263921223081023603 13224815 77 18260830401596027109 13533116 47 17346326951391277007 13583140 156 17241583139748364708 13675066 3 18060134328011911237 14022347 108 18187379721803964262 14081887 123 18341321215601781113 14178342 30 18192703441242051520 14252887 29 18202569457772220733 14790565 3 17398683783603697133 15196674 1 18336548304329192749 15536298 74 18343589529490723399 15788980 27 16008742520491617399 16945 1 18263079920571166196 17349148 13 17603301544511610291 1813 80 17530972397319877317 18681886 176 18269559502251608900 19141452 34 18202006555812876959 20261772 1 18411697712058205503 21033648 29 17774705490086507560 21069387 34 15719668754027543408 21267235 1 18335148578502818703 21421861 104 18041274379037717242 22122407 14 15626234532828256219 22182313 1 18270112396915879133 23366157 5 17606683797230418197 23503953 91 18343018921837473081 23557571 272 18341334409509134109 23559900 14 18269558247566945870 239999 70 18411144636340021534 25222932 49 17606688195013042547 2748010 2 18197773311111683388 3004659 81 18113900468143094541 312423 11 16298669378296429381 3286 77 17385714786059991764 350125 39 18408325510043951508 3680242 22 18259984838657804833 4340502 62 16271928246270970991 465052 167 17967816050183050770 495365 180 17203606004120430786 5104073 3 18268707221092569873 5374978 207 18260828215383878945 6823239 73 18341341002589869342 9709674 26 18410863182769835423 > 461.59 10.38 2.13 1.58 9.43 0.36 -0.71 -1.28 -3.04 0.1 0.62 -2.54 -0.43 0.79 > 990.555 > 251.4 > 2 5 10 $$$$