131751504 -OEChem-09042105463D 45 45 0 1 0 0 0 0 0999 V2000 3.6246 -0.6775 -1.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 1.4347 0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1081 0.0135 1.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 -0.7671 1.1483 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6678 -0.9763 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -0.4099 -0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1115 1.1042 0.0168 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4717 -1.0134 1.0807 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3323 0.5956 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 1.4324 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 0.0537 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -2.4238 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 1.9748 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 0.2129 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 -2.0134 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 0.6973 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 0.3889 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 0.8650 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4685 -0.4916 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -1.4979 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -2.0481 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -0.5257 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -0.9162 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -0.9587 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 0.9050 2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 2.4014 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 1.0523 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 -0.2000 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -2.5306 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 -2.6690 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -3.1736 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 1.8454 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 3.0401 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 1.7502 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 2.3889 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5873 -2.1224 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 -2.7379 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 -2.2319 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 1.3065 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 1.5285 -2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4680 1.4204 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 0.0162 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3399 -0.9614 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 -1.3198 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8317 0.0974 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 35 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > 131751504 > 1.2 > 1 40 82 44 79 2 75 72 27 23 67 92 95 45 80 51 35 9 31 48 76 58 14 36 83 21 56 90 73 89 99 46 50 34 69 32 100 30 41 71 4 94 68 20 70 61 42 97 10 52 26 7 87 85 53 15 64 8 18 37 24 91 60 74 57 47 43 54 66 93 96 33 78 6 3 12 62 49 19 88 63 77 13 86 16 39 38 25 55 17 5 29 84 11 81 65 22 98 28 59 > 19 1 -0.56 10 -0.29 11 0.06 14 0.49 15 0.28 16 -0.14 17 -0.28 18 0.14 19 0.14 2 -0.68 25 0.15 26 0.15 3 -0.57 35 0.4 39 0.15 4 0.14 6 0.28 7 0.42 9 -0.29 > 5.8 > 7 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 3 17 18 19 hydrophobe 6 4 5 6 7 9 10 rings > 19 > 0 > 4 > 0 > 0 > 0 > 1 > 5 > 07DA5E5000000001 > 48.5646 > 35.523 > 10042902 136 15193904245777683444 10378564 45 18129372718570679373 10498660 4 18040714766690726197 10670039 82 17168711812447843100 11089746 13 17168415047545813445 11796584 16 14549018793149771981 12403259 415 18187090542251900139 12596602 18 11891340824950016293 12730499 353 18059578065122168474 12824470 246 12750978618683945518 12892183 10 8286200569880085799 14251751 18 15051726461356047199 14251764 30 16988274404853720927 14341114 328 14418138421873047877 14528608 73 18113890564438841277 14576447 43 16559028311526241952 14863182 85 14836128715439397596 14957384 54 17459178732721312112 15142526 21 13119721910922484670 15238133 3 16008743598212131828 15342816 4 15985109600110115148 15475509 84 12685631314325613510 15527383 91 11530475615059968008 15885798 251 11240001187484942699 17134986 127 18186518825795642994 17980427 23 17903613505307620112 1813 80 14045740435078966499 18186145 218 18337121098004778330 19784866 240 16415206619951050206 20626108 58 15769774619991784994 20645477 70 18130796646126387398 20775530 9 13253144206363272397 21069387 34 17131564846901174358 212847 35 16805039601655917308 21756936 100 14997152300796527846 21864079 5 16661505050034637278 221357 26 18272931583790838521 231179 274 17894346687441544768 23227448 37 17970069048651242583 23253445 4 9007048050633939103 23402655 69 18273492386138915905 23503953 91 13912318018715345976 23557571 272 18191308375750391539 23559900 14 18412831295883314146 23596394 208 18411418371754288935 2838139 119 17462858902047376220 3004659 81 14764346067753712713 3060560 45 18335413543720371022 31174 14 7853581184244095306 3286 77 16845286107777394553 341906 21 16588019100641117461 34797466 226 18335137631390778445 4990 188 18342173367061923267 5104073 3 13686005545530602215 5281201 14 18342740689265912149 54040823 5 16558747936340649504 633830 44 18271253729167671859 8988823 20 11242246390075672499 960060 61 17489862748289134277 9841814 1 13758064203939632978 > 373.4 11.03 1.91 1.74 12.51 0.33 -0.29 -2.83 -5.49 -1.45 -0.35 -0.57 0.05 1.86 > 743.999 > 220.9 > 2 5 10 $$$$