5281650 -OEChem-04242418473D 56 58 0 0 0 0 0 0 0999 V2000 0.2186 -2.4669 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 -0.3112 0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 1.5727 -1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 1.4023 -0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 -2.3286 -0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -2.9070 0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 -0.5607 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -0.0258 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 -0.4067 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.8733 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 0.2471 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -1.7283 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -0.3645 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 0.2804 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 1.3745 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -0.8147 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -2.6581 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -2.3684 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 -1.6863 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 0.3583 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 -2.1284 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 2.3639 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0974 1.0842 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 3.6611 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3065 0.8864 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 4.5949 1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 4.2936 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -0.9788 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8560 1.6498 1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2375 -0.1617 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 1.4172 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 1.6526 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -3.6818 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 -3.3987 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 1.1147 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -0.3138 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 1.9786 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4729 1.8668 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 1.9151 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 -1.6953 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 -3.7842 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 4.0853 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 5.4266 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8671 5.0000 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 3.7248 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 4.4417 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 5.2746 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 -1.4956 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 -1.6813 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 -0.2252 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0942 0.9668 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7659 2.1875 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 2.3851 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2574 0.2391 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 -1.0335 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0174 -0.4975 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 11 2 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 22 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 5281650 > 0.8 > 1 16 31 29 37 32 15 42 44 10 34 22 40 38 28 12 23 43 11 8 36 39 20 35 41 27 24 4 14 25 30 18 26 19 9 33 45 5 21 13 6 2 3 17 7 > 37 1 -0.17 10 0.08 11 0.4 12 0.08 13 -0.14 14 0.08 15 0.28 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.28 21 0.08 22 -0.29 23 -0.29 24 -0.28 25 -0.28 26 0.14 27 0.14 28 0.28 29 0.14 3 -0.53 30 0.14 33 0.15 34 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.45 41 0.45 5 -0.53 6 -0.53 7 0.09 8 -0.14 9 0.09 > 5 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 24 26 27 hydrophobe 3 25 29 30 hydrophobe 6 1 7 9 10 11 12 rings 6 7 8 10 16 17 21 rings 6 9 12 13 14 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 135 > 0050977200000001 > 98.8502 > 55.878 > 10074138 170 15448858735285469779 11405975 8 18411134766447100859 11578080 2 17773015661237535322 12107183 9 18340770343201806683 12166972 35 18201435844162260617 12236239 1 18130505237175092667 12403259 226 18261380123313817212 12788726 201 17489319559786548529 12925494 130 18267862955693828201 13140716 1 18335703866735971171 13878862 14 18262497252992894037 14020679 6 17967540068759798899 14341114 176 18261956241268105470 14739800 52 17987793154732921217 14790565 3 17613727332662529748 14849402 71 18409173216017887073 14866123 147 16754363918486877114 15081414 286 18268429040461516631 15131766 46 15264485342066519754 15196674 1 18334009506042516943 15238133 3 17560802083356761705 15475509 8 18057902255146560342 18681886 176 18271799151608120786 19302320 297 18198359372896983617 21033648 144 18336532915693441477 21033648 29 17559935728492843850 21133410 127 17751349797287271581 21267235 1 18116716214643898066 21315764 268 18407755937662306005 22122407 14 18271541827290382801 23559900 14 18340477958971136704 24771293 8 18199731679377079280 3178227 256 18261398810447503186 335352 9 18408604755768975662 350125 39 18335139778056677206 392239 28 18270410395618753777 4073 2 18041847331949190018 4093350 32 17489870445265940284 5104073 3 18262233425841402811 9981440 41 17760073413035551504 > 582.17 14.88 4.54 1.12 19.34 4.86 -0.2 1.3 -3.31 -6.25 -1.43 0.46 0.69 -0.9 > 1261.319 > 319.9 > 2 5 10 $$$$