9819315 -OEChem-09042107383D 49 51 0 1 0 0 0 0 0999 V2000 0.5806 -0.4046 -0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 1.0065 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.1832 -2.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6125 0.4881 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -1.5185 -0.0842 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0154 -2.3075 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 -2.8880 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -1.8467 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 -0.6868 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -0.9898 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 0.2783 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -2.0431 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 1.5274 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 0.0781 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 -1.0835 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 -1.3494 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -0.1336 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.6459 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 -0.8530 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4438 0.3627 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 0.0030 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 3.2719 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 4.3848 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 2.8819 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9605 1.3590 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -2.1744 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -3.1130 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 -1.6529 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -3.7304 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -3.2640 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 -2.9436 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 1.8841 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 1.2915 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 -1.2478 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 0.1705 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 2.9826 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 -1.1282 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 1.0258 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 1.8895 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 -2.3185 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 4.6452 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 5.2832 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 4.0904 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 1.9442 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 2.7732 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 3.6731 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3685 2.2804 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9003 0.8484 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0068 1.6482 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 16 1 0 0 0 0 3 40 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 9819315 > 0.8 > 3 53 38 59 26 72 77 45 35 74 58 4 78 69 60 50 32 39 64 7 47 22 66 18 81 56 83 62 40 65 63 46 29 84 19 41 34 79 61 52 67 11 25 43 70 49 20 37 44 80 30 48 73 76 9 68 71 51 16 55 21 33 36 75 82 10 28 57 31 13 42 15 23 14 24 27 12 54 8 17 6 1 2 5 > 32 1 -0.36 10 -0.14 11 -0.14 12 -0.15 13 0.28 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.29 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.28 23 0.14 24 0.14 25 0.28 3 -0.53 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.36 40 0.45 5 0.42 7 0.14 8 -0.14 9 0.08 > 4.8 > 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 3 22 23 24 hydrophobe 6 1 5 6 7 8 9 rings 6 10 16 17 19 20 21 rings 6 8 9 11 12 14 15 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0095D4B300000003 > 76.6167 > 40.625 > 10074138 170 15735676281850320779 10688039 33 17749394702540490197 10906281 52 18263933301431367220 1100329 8 18410577330957478657 11578080 2 17914016916203368473 11646440 116 18409735045237526128 12156800 1 17611145344621971504 12236239 1 18343018865929454315 12553582 1 18409439267998685150 12788726 201 18339092493027373524 13004483 165 18267576919118658896 13140716 1 18115025333216279978 13583140 156 18334020523276917195 13965767 371 17410238121691573761 14294032 229 17346037750665459833 14464042 87 18342463590781865521 14790565 3 18261967357007925836 14955137 171 18339934735597277843 15295992 7 18189342423374526171 17980427 23 17845353574610188158 18335252 114 18339069390609265869 18681886 176 18271516585124336538 20511986 3 18130495422568335241 20691752 17 18189598596456458712 21033648 29 17096070468288516759 21041028 32 18118396237913384434 21197605 99 17474397872685452825 21344244 78 18046886226409604371 21641784 216 17823716183015280116 22122407 14 18338815416377009449 23558518 356 17905611356114792975 345986 75 17971455335340422562 34934 24 18412827984067714718 392239 28 18268690810851122512 463206 1 18409449206246929674 474 4 18335139816827797611 5104073 3 17968090984389131498 5895379 119 17488763219102005913 84936 182 17981601877291024336 9981440 41 17261013941131371928 > 491.01 10.01 4.07 1.26 8.07 4.15 0.19 -0.03 -0.34 -2.25 -0.97 0.67 -0.31 -1.74 > 1054.235 > 271.5 > 2 5 10 $$$$