72303 -OEChem-09272321023D 38 39 0 0 0 0 0 0 0999 V2000 0.2904 2.6918 -1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 -0.4259 1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 0.6990 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 0.4056 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 -0.6601 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 -0.3776 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 0.1017 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -0.1646 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 1.8298 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 0.9062 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -0.1595 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 -1.5000 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -0.8218 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 1.2318 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 0.6235 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 2.0959 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 -0.6903 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 -1.9237 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -0.6356 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 -3.2260 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -0.7676 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -1.0487 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.5185 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -2.2155 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -2.1265 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -0.2569 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -1.2378 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 1.4500 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 1.0200 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 2.9725 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -0.1296 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 -1.6331 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 3.4119 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 0.0037 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 -0.0376 -2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0922 -1.1804 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -3.9694 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -3.5713 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 33 1 0 0 0 0 2 11 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 72303 > 0.8 > 1 28 24 39 36 31 26 11 21 14 35 16 38 9 32 29 34 13 7 30 23 33 25 15 10 22 12 37 6 40 8 18 5 19 20 3 27 4 2 17 > 32 1 -0.53 10 -0.15 11 0.08 12 0.28 13 0.28 14 -0.15 15 -0.15 16 -0.15 17 -0.29 18 -0.29 19 -0.3 2 -0.53 20 -0.3 21 0.15 22 0.15 23 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 35 0.15 36 0.15 37 0.15 38 0.15 5 -0.14 6 -0.15 7 -0.14 8 -0.15 9 0.08 > 5 > 6 1 1 donor 1 19 hydrophobe 1 2 donor 1 20 hydrophobe 6 3 7 8 9 14 16 rings 6 4 5 6 10 11 15 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 00011A6F00000001 > 51.3603 > 30.446 > 10042902 136 17917441869845112158 10062212 137 17989212555392598643 10319926 262 15410624614599449590 10447042 23 17560504201024705542 10498660 4 14418397932576976191 11578080 2 18129357393790368184 12236239 1 18200327609392758584 12553582 1 18115031792915691090 12596602 18 16630520727103497346 12623949 98 17173812657738769131 12839892 36 16630525098646709031 12892183 10 16414907553426617930 13134695 92 18334579091657230636 13533116 47 18131344241313197610 13760787 5 18411423937773097385 14178342 30 16199885989645412283 14251752 14 18130783448430007901 14429115 67 17988921154567197374 15099037 37 15339119065592724809 15420108 30 17263852377812018361 15806764 133 16805615797257013109 15842332 3 18058189326265463800 16752209 62 17561083648543732887 17349148 13 17988927777359132423 17357779 13 17895195472259243908 1813 80 18192736478673473534 18186145 218 16950281827551949601 18222031 100 18411131412515752378 19784866 240 18272364274213282775 200 152 18342734139546027237 20621476 91 14476378474981110967 20645477 70 18113904887754008962 20693207 138 17096391559853869554 21065201 7 16056338170685759124 21069387 34 18410856585446724483 21285901 2 17822557366114953956 21304303 282 16555372238312954161 21728266 224 17489864925700383667 221357 26 17895738674158936037 23175994 123 17749400260217354889 23366157 5 17486484086475204241 23559900 14 18198895001982386928 3286 77 17560791126795157490 32948 21 15791721984621148514 4463277 69 18342453717105505310 46194498 28 16879086314996574998 5161694 15 17240761813036234373 5207 123 18338227168306175854 5281201 14 17023188274583565709 57100710 210 17275379880770694400 573450 72 17489873713013632419 59682541 52 18261937627275458319 633830 44 16733530745619463575 77492 1 18200048342103175480 > 399.85 10.54 2.41 1.75 1.64 0.67 0.24 7.42 -2.73 -3.47 -0.78 2.55 -0.36 -1.67 > 852.4 > 222.8 > 2 5 10 $$$$