70401687 -OEChem-04232417033D 55 56 0 0 0 0 0 0 0999 V2000 0.0160 -3.0001 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 0.5978 -2.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 0.5778 2.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 1.2350 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 1.2387 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 -0.0849 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 -0.0794 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 1.9517 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 1.9681 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 -0.8443 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -0.8493 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2282 3.2432 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1988 3.2622 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -0.4692 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -0.4830 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -1.9396 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -1.9383 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5761 3.9396 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5409 3.9716 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -2.2851 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -2.2951 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -1.1896 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -1.2059 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 -2.6601 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -2.6614 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 1.9030 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 1.0277 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 1.8999 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 1.0352 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6466 -0.7167 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9754 0.1171 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -0.7088 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 0.1146 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0073 1.2859 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3967 2.1783 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 1.3112 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3991 2.1935 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 3.9224 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 3.0219 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 3.9327 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 3.0419 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3710 -2.2425 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -2.2338 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3778 3.2979 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5704 4.8609 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8075 4.2024 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 3.3388 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5193 4.8945 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7816 4.2336 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -0.9007 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -0.9236 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 -3.5119 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -3.5082 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 0.7091 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 0.6835 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 3 15 1 0 0 0 0 3 55 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 42 1 0 0 0 0 17 25 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 70401687 > 1.2 > 1 25 5 2 82 77 21 44 17 43 73 70 49 3 23 7 4 38 60 11 19 26 9 76 24 72 57 22 81 79 56 10 65 63 71 27 39 36 16 74 64 15 41 51 52 47 54 35 12 48 33 50 34 29 55 67 53 31 62 37 40 46 75 66 69 68 8 59 58 61 20 13 78 80 6 45 18 30 42 32 14 28 > 25 1 -0.17 10 -0.14 11 -0.14 14 0.08 15 0.08 16 -0.15 17 -0.15 2 -0.53 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.53 42 0.15 43 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 55 0.45 6 0.14 7 0.14 > 10 > 9 1 1 acceptor 1 18 hydrophobe 1 19 hydrophobe 1 2 donor 1 3 donor 4 4 6 8 12 hydrophobe 4 5 7 9 13 hydrophobe 6 10 14 16 20 22 24 rings 6 11 15 17 21 23 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04323E9700000001 > 53.8755 > 45.672 > 10280341 67 18269540784716042120 10693767 8 9222359902881076437 11273773 38 18411700963328083985 11476731 99 17914609708228814656 13726171 33 18335422417450196968 13885169 86 18335424573154474941 13944108 23 18127412254609656648 14114211 80 18412543223414694591 14251764 75 18408886213481082841 14394314 77 18408608071500338333 15198563 99 17699550740199401023 15238133 3 18200859682984824242 155225 6 18411141303456670201 15840311 113 18195252110113140717 1768 23 17241338009592463820 19309040 13 18272370866903426886 19315092 285 11602827886614216670 19438510 23 18114180882436950360 20691028 202 18411132576151488688 208703 8 9439404588303098412 23569914 152 17772212838246485740 270888 7 18410854360616572992 392239 28 15719674371897234458 439807 62 9150876292672898993 57724786 102 18336256856449372930 59682541 52 16486692442072238038 636775 72 17831859428435667500 7808743 9 18262791999297177230 > 496.88 19.12 5.04 1.25 0.34 4.34 0 32.84 -0.04 -0.1 0.02 -0.01 0.19 -2.82 > 1021.606 > 287.4 > 2 5 10 $$$$