5311066 -OEChem-04252404393D 62 66 0 1 0 0 0 0 0999 V2000 -2.7093 0.6908 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 2.2090 0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 -2.8091 0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -1.2681 1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2776 -2.4360 -1.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 1.1633 -1.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -0.7048 0.3962 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4967 0.5422 0.7627 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9494 0.2210 1.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6976 -0.0250 0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6637 -0.4701 -0.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8255 1.0474 1.1972 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3999 1.3056 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -1.3777 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -1.6824 -0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2002 -0.7234 0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6851 1.5065 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -1.7104 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 1.2685 1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 1.9692 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 -0.9818 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 0.6106 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -1.7721 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 -1.2418 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -1.5659 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 3.0598 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 1.9927 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 1.2114 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -0.6473 -1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 0.6180 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 1.1779 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -0.4554 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 0.2716 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 0.7891 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 0.8992 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 2.3722 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -0.7266 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -2.3081 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -1.9808 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 1.9202 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 2.2690 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -2.0161 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -1.3036 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -2.6238 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 0.6395 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 2.2281 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 -1.7429 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -1.6138 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -2.7957 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -2.1867 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 -3.5518 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -2.1452 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 -0.7863 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 4.0537 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 3.0617 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 2.9003 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 1.7497 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 1.2635 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 2.9723 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 2.1614 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3193 -1.0817 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0539 -1.9003 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 62 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 22 28 2 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 M END > 5311066 > 0.8 > 1 2 > 24 1 -0.56 10 0.34 12 0.28 15 0.28 16 0.28 19 0.14 2 -0.56 20 0.56 21 0.45 22 -0.28 24 -0.29 25 0.34 28 -0.14 29 -0.14 3 -0.68 30 0.54 4 -0.57 5 -0.68 50 0.15 51 0.4 6 -0.57 60 0.15 61 0.15 62 0.4 > 3.6 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 3 20 26 27 hydrophobe 5 1 2 10 12 20 rings 5 7 8 10 12 13 rings 6 16 22 24 28 29 30 rings 6 7 8 9 11 14 15 rings 6 9 11 16 17 19 22 rings > 30 > 8 > 0 > 0 > 0 > 0 > 1 > 9 > 00510A5A00000001 > 102.1901 > 71.816 > 10366900 7 18337107972584962298 10498660 4 18409167684479642520 10670039 82 18260832605389166532 10928967 22 15123504788014877684 11578080 2 18191314775531250565 11595378 159 16588023459532185324 12236239 1 15864343687916220290 12403259 415 18343300383433656688 12553582 1 17346598556453747568 12596602 18 16081093670796020985 13224815 77 18131063822924439034 13583140 156 18338221674821613795 13782708 43 18413113866219513070 13944108 23 16463885014928506965 14739800 52 17677041443581841120 14790565 3 17482569490046745537 15082195 135 18261381265300786821 15163728 17 17896601678627219685 15575132 122 18409449197994781135 17349148 13 17894348895387206535 17980427 23 17313110752133626957 18186145 218 18272931596554012232 18608769 82 18198068182092033122 19862831 5 17988647367929787544 20775438 99 16124949947006650164 21033648 29 18341607140180584064 21403212 168 9511200538161608591 221357 26 17917995000880275578 22182313 1 17987782120423315376 22393880 68 18343859996445116254 22907989 373 18263379125241329389 23559900 14 18055064364085762722 2838139 119 17749682856908712668 350125 39 18342746221436678705 46194498 28 18129662053490574356 469060 322 18115325452782672561 497634 4 17703519856419896315 59755656 215 18130790070557746719 633830 44 17561080280909753352 7237137 82 18412825793892739957 > 582.17 11.78 2.71 1.85 6.27 0.13 0.04 1.35 -5.75 -2.43 -0.51 0.5 0.43 0.37 > 1271.629 > 313.8 > 2 5 10 $$$$