49783005 -OEChem-05062413103D 44 46 0 0 0 0 0 0 0999 V2000 6.5696 -0.7815 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 1.6348 -0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5846 1.5716 0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7565 -0.5252 0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -0.2830 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 0.0316 -0.7669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 -0.6535 -0.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 0.9501 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 1.3357 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 0.3749 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 0.2012 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.7303 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7595 -0.3704 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 0.0759 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 0.4519 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7523 -0.1150 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -0.6566 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 0.5547 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7576 0.5013 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 -1.8799 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4267 -0.6960 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 -1.9060 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8495 0.9138 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 1.8587 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 2.2036 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 1.6403 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 -0.0082 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 1.1863 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 -0.6497 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 0.5494 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -1.0416 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -1.6148 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -0.9635 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -0.5176 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 1.1342 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 -1.5706 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 0.4759 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 0.2035 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 -1.1655 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 1.5327 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 -2.8207 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 -2.8470 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2436 1.2244 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5497 1.2327 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 49783005 > 0.8 > 1 46 36 64 47 58 24 66 59 21 37 51 67 13 61 14 50 39 26 68 49 12 32 69 40 7 53 22 20 41 63 48 75 71 55 73 28 45 23 42 6 16 60 72 19 70 25 74 62 27 2 52 44 43 38 8 35 57 65 11 33 5 56 4 31 54 18 9 17 3 29 34 15 10 30 > 25 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.06 15 0.69 17 0.12 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 0.56 3 -0.36 33 0.37 36 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.66 6 -0.73 7 -0.55 8 0.3 > 7.8 > 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 3 4 19 21 23 rings 6 17 18 19 20 21 22 rings 6 5 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A0DD00000001 > 48.2633 > 50.954 > 10 15 17775277284237135336 10066227 49 12035992566263604560 10299344 5 17458064863281369506 10319926 262 18342452685875335483 10591671 39 9727628423213668088 10670039 82 9439415635338460610 10753850 27 16226038982325342672 11089746 13 17989202651387664885 11315181 36 18334579070809452657 11315621 246 7997676576926792273 12166972 35 8070023380972139974 12236239 1 17749113300377425493 12616971 3 17676492773655525463 13403585 85 17989205936763632297 13533116 47 14117247109166305590 13668630 136 14851606578771903177 13685833 64 16008748005133069432 14123256 10 9871747988272408309 14251718 22 8502655900422104295 14251752 14 17240758463088500413 14251764 18 18261113001632519412 14341114 176 17632859729161033066 14528608 73 10663818572382967886 15021287 119 16950569861218177821 15142383 8 18113331981697319052 15183329 4 17676489449208634079 15188451 53 18269268127180102271 15301273 46 17846782902094971268 15348495 7 18059008509450945835 15461852 350 17418088858511044989 15537594 2 17022895761514829747 15716309 27 17676486150952974752 17093844 174 18413103966419356017 1818759 1 17022899009665386922 18335252 114 14045740431453665432 19427546 20 10735884950752811467 19489759 90 18273217495927143267 20281389 69 13542464246399356546 21150785 3 11023823985248236161 21267235 1 15864069849828977628 21315759 40 16878230831058515979 21315763 178 18186795881383089322 21315763 191 17676210199373148827 21344244 181 15574713552712579296 21521721 280 16805329924903684500 21859007 373 18200872864345099549 221357 26 13334733535874969358 22224240 67 17131826582540411222 23035841 295 17603303756293121810 23081809 10 17968383445443467247 23522609 53 17387439898424576108 23559900 14 18202009845282935413 2767999 5 13398630554484780474 300161 21 15913326896610657117 3004659 81 18187378635646607588 3383291 50 18335424625390883107 3472631 163 12319445637327178808 351380 3 17313098657405558826 4073 2 18187932849552503290 4325135 7 9943806681927433379 4403749 210 16557607807402717846 46194498 28 12973605539086986782 465052 167 16660368082261069914 5104073 3 18263655124477713769 5207 217 10879989164300736245 5385378 56 18269006289226294515 559249 180 18260266361264400363 59755656 215 18341620265210393558 636775 72 17489310742461569113 636775 8 10159401147228456961 > 434.91 21.08 1.44 1.29 5.56 0.16 0.09 2.29 -8.9 -1.94 0.02 2.53 -0.06 -0.13 > 919.789 > 241.2 > 2 5 10 $$$$