11954311 -OEChem-05052407043D 53 56 0 1 0 0 0 0 0999 V2000 -4.3371 0.8286 -0.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 0.4648 -0.5167 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2075 -0.7421 0.1117 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2770 -0.8046 -0.2588 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9807 0.4991 0.2045 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4031 0.1788 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2756 1.7432 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 -1.9271 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 1.7758 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -1.3615 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 0.4997 -0.2452 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9693 -2.0209 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 0.4899 -2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 0.6098 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -0.8585 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 1.5808 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 -1.9731 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -0.8984 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 1.5537 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 0.1747 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 0.1874 1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -0.6502 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -0.8987 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 0.5058 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 1.8128 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 2.6338 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -2.7533 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 -2.3146 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.9394 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 2.6526 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 -1.6406 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 -1.8508 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 0.7442 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 -2.9354 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 -2.0964 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.3838 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 0.5121 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -0.3812 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 1.7039 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 0.2071 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 1.4474 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 2.5776 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 -2.9154 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3659 0.3653 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 -1.8793 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -0.7409 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 2.3006 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9235 1.8322 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 -0.0549 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4202 0.1755 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8948 0.4589 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 -0.8824 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 0.6951 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 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 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 15 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > 11954311 > 0.6 > 1 > 9 1 -0.68 11 0.14 12 0.14 15 -0.28 17 -0.29 18 0.14 43 0.15 44 0.4 6 0.28 > 3 > 7 1 1 acceptor 1 1 donor 1 21 hydrophobe 5 2 3 6 8 10 rings 6 11 15 16 18 19 20 rings 6 2 3 4 5 7 9 rings 6 4 5 11 12 15 17 rings > 21 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 00B6688700000001 > 63.2439 > 35.615 > 10 15 18041276655998358648 10493431 412 18341338855032446211 10967382 1 18410289194950650382 11132069 177 18261388974750829534 11471102 20 18411694379326938828 11552529 35 17916581093452335199 11578080 2 16880743056198507054 12107183 9 17624708855394515819 12236239 1 17775566425319025289 12403259 415 18260544524752780308 12403814 3 17676482852534129839 12553582 1 18410570660873163824 12596602 18 17988935478636369251 12633257 1 18341328903377209858 12788726 201 16916520146173636656 128620 24 17603303743682422284 13140716 1 18265902547440305385 13224815 77 18410005546551702434 13675066 3 18040437689369889629 14341114 328 18271811241481707384 14790565 3 18193846061900065668 15163728 17 15194185733655080769 15196674 1 18410853295860406974 15209289 33 18341049708906365786 15209294 21 18131359600379797777 15238133 3 16701745938513120883 15309172 13 18411140212634729579 15536298 74 18342737425396429822 15788980 27 17748823025244671216 16945 1 18266729208301174862 17349148 13 17386009476972572186 1813 80 17385732408326450077 18186145 218 18410289212257126750 18785283 64 17824278204454405173 19141452 34 18342178894669171455 200 152 18201991153358241079 20645477 70 18340758243841266038 21033648 29 18261658316635573557 21267235 1 18410863169658183942 21421861 104 18115864110243163178 21623110 236 18337674246885222741 21637258 2 15575003931061281971 22182313 1 18041837298910374303 22854114 59 18333449846133634312 23402539 116 18339632426034394638 23559900 14 18412822487379890318 2871803 45 18336822014089285428 296302 2 18343021103216642142 335352 9 18411134710781357462 34797466 226 15697440060856571552 34934 24 18409721850960920175 3545911 37 18410012139236837486 3680242 22 18408598137735770290 474 4 18338516443154518152 5104073 3 18340201994485200282 542803 24 17418375792137818280 59755656 215 18335702698615669246 602551 16 16226341407377025066 633830 44 18130787897573066996 7495541 125 15575008311231766524 9709674 26 18411421726308590878 > 426.3 10.28 2.03 1.15 3.16 0.37 0.12 -1.36 -2.58 0.77 -0.06 -1.46 -0.22 0.07 > 904.377 > 236.5 > 2 5 10 $$$$