54663350 -OEChem-04252422593D 55 57 0 1 0 0 0 0 0999 V2000 1.2159 3.5062 -2.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 1.5589 -1.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -0.1025 2.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -2.7795 -2.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.6245 0.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 -1.2329 -0.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 1.2681 1.1766 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 0.5898 0.7416 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 0.9431 -0.9355 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0448 1.8890 -1.0623 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0809 0.4331 0.8862 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7542 1.6550 0.2424 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9979 -0.3880 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -0.8892 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 3.3495 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 1.4856 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 0.3403 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3619 -1.7124 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -2.4185 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -2.9389 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 -3.2927 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 1.0956 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 0.3496 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 -0.3643 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 -1.0621 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2821 -0.5528 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 -1.3545 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 1.3901 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 1.6411 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 0.4269 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 2.5181 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -0.2291 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 -0.9867 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 3.6445 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 4.0117 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 -1.4747 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 1.2334 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 -3.5670 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 4.4399 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 0.9467 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 -4.2131 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 1.6966 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 1.4955 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 0.5228 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 1.0898 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 -0.7705 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 -0.9540 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 -1.1943 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -1.7968 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7058 -0.1910 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7564 -0.0081 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5339 -1.6128 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.3555 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4228 -0.6338 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 -1.3182 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 39 1 0 0 0 0 2 16 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 11 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 37 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 54663350 > 1 > 1 9 12 13 7 5 15 8 14 16 10 6 11 3 4 2 > 28 1 -0.68 11 0.44 12 0.06 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.69 18 -0.15 19 0.62 2 -0.57 20 -0.15 21 -0.14 22 0.3 23 0.3 3 -0.57 36 0.15 37 0.37 38 0.15 39 0.4 4 -0.57 40 0.37 41 0.15 5 -0.66 6 -0.47 7 -0.73 8 -0.73 9 0.3 > 9.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 6 14 18 19 20 21 rings 8 5 6 9 10 11 12 13 14 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 034218B600000001 > 57.1887 > 55.827 > 10756046 70 18262521527720594157 10759866 29 17682974536910003889 11578080 2 17271742872510856432 12035758 1 18202284688730057434 12422481 6 18342463642411202091 12592029 89 15267345098136237872 12930653 34 17843971342956342369 13140716 1 18194122052197394433 13681431 1 17396946495359666140 14117953 113 18335137571509123597 14178342 30 18195540199007346697 14863182 85 18129961026295462869 14955137 171 18186809088238511808 15295992 7 16701726259257677338 15849732 13 18334012800186928777 16945 1 18259988197179941381 17980427 23 18128812126327605981 1813 80 17240484693731485302 21033648 29 18270379625624005409 21304304 249 18408327696482933691 22956985 138 18121225273032576131 23419403 2 17697041331692214612 23559900 14 17916607405012295420 23598288 3 17316733522888894384 25222932 49 17028562808655406379 266924 1 17831303074480419773 4340502 62 17489873708660454347 465052 167 18041574632365560145 563151 248 17131832075661275319 81228 2 17979597381915431674 > 512.25 9.26 3.55 2.11 1.61 0.17 0.66 1.98 -6.78 -0.85 2.71 0.76 0.1 -0.54 > 1070.934 > 287.3 > 2 5 10 $$$$