71032210 -OEChem-04262414273D 54 57 0 1 0 0 0 0 0999 V2000 -2.1275 1.6046 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 -0.1786 -0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 0.3080 -0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7040 0.7750 -1.2042 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4774 -0.1635 0.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 0.3940 0.5466 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -1.4954 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 0.8027 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 1.5141 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 -0.8224 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -0.5712 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 1.2893 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 0.3672 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 0.5251 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -1.9744 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -0.7802 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 2.7661 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -1.9531 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -1.0242 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 -0.6178 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 0.8017 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 3.2429 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -3.3215 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -1.9182 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 -0.1199 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -1.4792 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7886 0.0144 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3159 0.5111 -1.3356 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1341 -0.5288 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9418 2.0323 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 2.0815 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 2.1446 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -2.9289 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 3.0716 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 3.3059 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 0.1170 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 -1.5474 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 1.8556 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 3.0093 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 4.3287 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 2.7873 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 -3.8456 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -3.9184 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -3.3077 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 -2.9888 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 -2.2080 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 1.4285 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9718 1.2798 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5782 -0.1821 -3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 -0.7513 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6384 -1.4653 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0231 2.1593 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5624 2.8441 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4943 2.0921 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 48 1 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 71032210 > 0.8 > 1 31 72 59 79 17 21 49 61 50 23 68 43 67 70 27 56 15 4 37 74 55 69 41 20 8 10 40 63 54 76 24 71 11 33 62 58 75 5 60 13 53 78 36 3 6 19 73 26 32 57 30 42 12 45 66 47 14 25 44 38 39 7 48 29 34 65 64 2 22 18 9 16 35 46 77 51 28 52 > 32 1 -0.57 10 0.08 11 0.34 12 -0.14 14 0.62 15 -0.15 16 -0.12 17 0.14 18 -0.14 19 0.31 2 -0.43 20 0.42 21 -0.15 23 0.14 24 -0.15 25 0.08 26 -0.15 27 0.66 28 0.34 3 -0.53 30 0.28 33 0.15 38 0.15 4 -0.56 45 0.15 46 0.15 48 0.45 5 -0.57 6 -0.47 7 -0.62 8 -0.14 9 0.44 > 6.2 > 10 1 1 acceptor 1 22 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 6 8 9 10 11 rings 6 13 19 21 24 25 26 rings 6 6 10 14 15 16 18 rings 6 7 8 11 12 13 19 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043BDD9200000001 > 84.514 > 50.971 > 10 15 14418130696039343765 106641 1 8070017879429639973 10763959 59 17967535691887709853 10835480 77 18340206409727638064 11963148 33 10951764145017233740 12236239 1 17418375800411300121 12838862 33 18412536631652523946 13533116 47 18202566198409456144 13540713 4 18124031492830154523 13878862 14 18339911714841694268 14170010 4 18343021104029220504 14415361 349 17346326994789487086 14931854 50 18410865330590872574 15142383 8 17676205775973266542 15183329 4 18411698768825836667 15439362 3 17025735925643001628 15849732 13 17748832916702326767 190975 80 10015574009106336093 21033648 29 17822569507518039432 21133410 127 17539688418830099021 21267235 1 18339661013468890970 21279426 13 18410014376709265395 21585482 111 17970625179052336077 21792934 111 18412820293168762032 21859007 373 18041544880505244852 221357 26 18411982438589163164 2215653 11 18413393137798294702 23559900 14 18340770450576002288 23576562 1 18188207736486894351 249057 25 17203339909073493848 249057 3 18411422830077866406 2838139 119 18413389835116052653 29717793 49 17989490709984926341 3004659 81 18335703870914563008 335352 9 18411144657978401198 350125 39 18410865382199064944 3633792 109 18343021073131051753 3663271 9 11530478905427196197 4015057 19 18201158866338198857 4073 2 18115598196133510250 5104073 3 18196947762795270882 563151 97 18194124019614273361 58902169 19 17917706907385466165 59755656 215 18334859398676499950 6698420 124 18412272736029645755 > 578.08 20.98 2.74 1.27 16.91 0.29 0.43 5.3 10.24 -1.43 -0.79 1.83 0.01 1.75 > 1266.587 > 314.6 > 2 5 10 $$$$