5281316 -OEChem-09272321063D 86 89 0 1 0 0 0 0 0999 V2000 2.1122 -0.7962 -2.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 -1.6151 2.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -3.2275 0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 2.0519 2.4658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -2.2058 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 3.8031 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9775 2.1201 -0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 1.4843 1.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -1.2041 -1.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0609 -1.6503 0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3643 -1.7381 -0.8407 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0567 -1.3283 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3637 -1.2534 -0.2167 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0821 -1.8429 -2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.7327 -1.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5996 -0.9412 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 0.1120 0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0511 -1.3488 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -1.4785 -2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 0.3294 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -3.1875 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -1.8045 0.5949 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3180 0.5026 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -2.4050 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 0.3519 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 -0.2528 -1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 1.7709 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0195 1.8387 1.7185 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4260 -1.4182 2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 -1.3774 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1351 2.5757 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 2.7083 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6623 1.4143 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 0.0882 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 0.5318 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 1.9763 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 2.2649 -2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 3.0138 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 1.8394 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3123 2.0309 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -2.8317 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -0.1601 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -1.3560 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -2.8993 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.7031 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -1.2239 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 0.1483 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 0.8327 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -1.4406 -2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -2.3321 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 0.9364 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 0.7041 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 0.5776 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -3.8004 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -3.4408 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -3.5556 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 -3.4104 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -2.2832 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 -2.3866 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4077 -0.0240 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6745 -0.1867 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6255 0.0203 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 2.3005 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -1.0952 -3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 -0.3763 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -2.0888 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 -1.5139 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -3.5186 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 3.6344 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 2.2499 -3.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 2.9930 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0431 0.7237 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2949 2.3093 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8122 0.9453 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.7686 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9340 1.6053 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -0.1960 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 3.2825 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 2.1563 -2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 1.5932 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 4.0095 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 2.8316 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 3.0697 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6285 3.0690 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0193 1.3496 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2840 1.8061 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 64 1 0 0 0 0 2 18 2 0 0 0 0 3 22 1 0 0 0 0 3 68 1 0 0 0 0 4 28 1 0 0 0 0 4 76 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 39 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 48 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 2 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 35 77 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 M END > 5281316 > 1 > 1 25 22 27 14 21 2 26 18 28 4 24 20 5 11 17 19 23 16 15 6 8 10 13 7 9 12 3 > 32 1 -0.68 12 0.06 15 0.28 16 0.06 17 0.14 18 0.45 19 0.14 2 -0.57 22 0.34 23 -0.28 26 -0.29 27 0.2 28 0.34 3 -0.68 30 0.49 31 0.45 34 -0.14 35 -0.29 36 0.42 39 0.66 4 -0.68 40 0.06 5 -0.57 6 -0.57 62 0.15 64 0.4 68 0.4 7 -0.43 75 0.15 76 0.4 77 0.15 8 -0.57 > 7.6 > 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 27 32 33 hydrophobe 3 36 37 38 hydrophobe 5 9 10 13 14 15 rings 6 11 12 17 19 23 26 rings 6 17 23 25 27 28 31 rings 6 9 10 11 12 16 18 rings > 40 > 9 > 0 > 1 > 0 > 0 > 1 > 8 > 0050962400000001 > 162.8118 > 81.324 > 10319926 262 14418403348483477578 10533779 1 18341037528607201889 10554248 39 17346325834731493982 11135609 201 18341898502309017187 11578080 2 18335997401595805419 117089 54 9799394655492980093 12422481 6 16660360376994717878 12655364 131 15502362410486628161 12975358 362 18195266441945150353 13383661 66 12390353150576695229 13690498 29 16485831705173126311 13782708 43 9439402424092358980 13911987 19 17203325624381518911 14950920 106 13118581648877203269 15082195 135 17489580121960325967 15163728 17 18130792230852430847 15183329 4 14907909301377286986 15513586 35 17829619700682931165 15840311 113 18335983048094411189 16989378 47 11096164141338311820 19438510 23 18410291402115486776 19958102 18 11527941244842298580 20567600 247 9367345912396888748 20691028 202 18337957779547316521 21033648 144 18411413995282594349 21033648 29 17748829587791416427 21223535 225 18201998867890306780 21599406 157 15195569022051535332 22122407 14 18336827601889639016 22393880 68 14260483770862646055 23559900 14 17095806521527943470 23569914 152 11309549502614680697 23569914 2 17904720575640441812 25269216 80 13686299118791479277 2748736 6 18335698382083898236 2838139 119 18270400460736463725 3862424 121 12462704348167838653 392239 28 17386000715371170340 4112364 45 18336264522886635227 4144715 1 18336558182707117850 4258327 124 18342455920856387949 474113 269 12685098129170611233 484985 159 8646497306403710639 50677037 204 18410854334911196576 5104073 3 17676482843950028858 563151 74 18186518787410236050 57527293 21 15936693765723569542 57724786 102 18127418860548620735 6608658 132 16988853734773244609 999808 66 12973874910771627440 > 776.23 18.79 3.92 2.49 21.99 1.18 0.15 21.37 3.99 -0.23 0.25 -0.89 0.18 0.11 > 1655.22 > 428.2 > 2 5 10 $$$$