54677432 -OEChem-04192419113D 56 59 0 1 0 0 0 0 0999 V2000 1.4826 -1.9607 -1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 2.1835 1.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 0.6937 -1.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 1.4713 -0.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 0.8449 0.5502 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 -0.5707 1.6338 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.9032 0.0380 0.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.4831 0.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -0.3623 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 1.7907 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -0.8720 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -0.4217 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -1.2764 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 0.1612 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 1.1507 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -0.9806 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 0.2129 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8326 2.5860 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 0.4666 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 0.1229 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0009 -0.6595 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 -1.5655 3.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -2.4658 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 -0.0568 2.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 3.4230 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.8423 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -2.7461 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 0.9648 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2154 -0.6349 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3707 1.0487 -2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4008 -0.5511 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4785 0.2908 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 1.2597 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 2.4941 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 3.2580 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 1.9484 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -1.1502 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 -0.0078 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -0.9461 3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 -1.7919 3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -2.5135 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -3.1991 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 0.2947 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 0.7905 3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 -0.8384 3.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 4.0475 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 4.0854 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 2.7947 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 -2.0565 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 -3.6671 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 1.5920 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1848 -1.3312 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -2.8211 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4336 1.7088 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2611 -1.1476 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4014 0.3557 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 53 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 21 2 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 18 25 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 54677432 > 0.8 > 2 37 56 49 9 25 48 20 51 43 22 13 58 35 6 54 38 45 23 14 46 4 44 55 15 17 42 47 27 28 40 7 36 19 21 52 53 34 24 30 3 39 11 8 10 29 50 57 5 41 18 33 12 26 31 32 1 16 > 41 1 -0.53 10 0.3 11 -0.04 12 0.12 13 0.03 14 0.03 15 0.62 16 0.05 17 0.62 19 0.62 2 -0.57 20 0.12 21 -0.15 22 0.14 23 -0.15 24 0.37 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 37 0.37 38 0.15 4 -0.57 42 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.45 54 0.15 55 0.15 56 0.15 6 -0.49 7 -0.16 8 -0.54 9 0.12 > 6 > 10 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 8 donor 5 6 7 11 12 17 rings 6 20 28 29 30 31 32 rings 6 5 9 13 14 15 16 rings 6 9 13 21 23 26 27 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03424FB800000002 > 123.4585 > 50.807 > 10411042 1 17984706620163174398 10554248 39 18343027691786379052 10670039 82 16950562122045364909 10835480 77 18260548965205905068 11443803 9 15481817052686501176 11796584 16 17386013858187978602 12166972 35 17203602679483077713 12236239 1 16917350316186271027 12596602 18 15984820394366722154 12838862 33 18272365426499270992 13533116 47 17775563139447575818 13782708 43 18335988570948015263 13878862 14 18341320163661983996 13914758 101 18059013887478046105 14068700 675 15913320304442473971 14294032 229 15338022801282031371 14790565 3 17620486040246339280 15119646 104 17703792500875404431 15183329 4 15719393919502776079 15328829 1 16917061157729287580 15361156 5 18114187453304396645 1577012 14 17275395304182962041 19377110 9 15984829220513861615 20028762 73 17274823502561024174 20157964 124 18342454859524315406 20554085 129 17313376808283505915 21033648 29 17894349998882422298 21223535 225 18266745671665610353 21859007 373 17458334243577537933 22061861 79 18411138017647822807 2215653 11 18333733489800122442 22956985 138 15408951114973310988 23081809 10 17489595553872759857 23522609 53 17130732585081328113 23559900 14 17749122084049743422 23569914 152 17256504346241476351 23569943 247 18194402178370888339 249057 25 17346886623915113962 335352 9 18202568381038546902 3383291 50 17385729132231813107 3633792 109 18131346368033750007 397830 11 18041851742938151051 4015057 19 18271811245792434761 4073 2 18336826497993548435 4098825 35 18201999877354950721 439807 62 17203321231199628807 4403749 210 17766551731811096816 44880568 143 18187640289698063109 46194498 28 18408880716461313660 469060 322 13901919929168462251 504579 68 17703795842365391780 59755656 215 17894909585992807259 6698420 124 18261683572013485073 9555976 147 14835012629111664066 > 615.14 20.36 2.56 2.07 14.47 0.96 -1.16 0.7 8.24 -6.54 0.53 3.5 -0.59 3.54 > 1344.372 > 332 > 2 5 10 $$$$