5997 -OEChem-04232422003D 74 77 0 1 0 0 0 0 0999 V2000 7.4996 1.5828 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -1.1082 -0.2032 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1192 -0.4371 0.9962 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4069 -0.5652 0.9577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9478 0.0601 -0.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2919 -0.8444 0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3507 -0.3835 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -0.0819 -0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8724 -0.9821 2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -0.4327 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -1.1293 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 0.1295 2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 -1.6209 -0.5805 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5360 -2.6262 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 0.2693 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 0.9005 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 0.3709 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -1.5261 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 0.5131 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 1.0788 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -1.2758 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0799 1.5067 -0.2396 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2110 -1.3511 -2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 0.2026 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5950 0.4923 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0210 1.9641 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9608 2.4322 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 2.8612 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 0.6430 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -1.6247 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 1.1384 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 0.2316 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.6670 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -0.8152 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 -0.3057 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -1.9538 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -1.4584 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 0.1809 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6868 -2.1380 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 -0.4196 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 -0.4861 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 1.0968 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 -2.6991 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 -3.0472 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -2.8514 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -3.1942 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 1.8900 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 0.5660 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 0.6439 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -1.7868 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -1.6694 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 -2.2625 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 0.8850 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -0.4372 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 0.1540 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 1.8311 -2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 -1.8725 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 -1.6028 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 2.5078 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -0.2938 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 -1.6408 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -1.9624 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 0.8060 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 0.5076 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8276 1.8603 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6571 0.2080 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3119 -0.1425 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0556 2.0552 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5096 1.7460 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4214 3.4218 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 2.5173 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1070 2.5091 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5260 3.8837 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1039 2.9156 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 M END > 5997 > 0.8 > 1 7 5 8 4 3 2 6 > 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 49 0.15 65 0.4 8 0.14 > 7 > 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 5 13 21 24 25 26 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 0000176D00000001 > 82.553 > 45.771 > 10 15 14201398317544894844 10554248 39 18199174101953245359 10674148 151 18114187432842097806 10693767 8 14548746058220655756 10763959 59 17846497071130424904 10906281 52 17676499366678374398 11456790 92 17530959199002116096 11578080 2 18129671794048770365 11646440 116 15791729715594053676 12011746 2 16702310087321501690 12035758 1 14490475287696122777 12236239 1 17967809478914911594 12596602 18 17530688727435562617 12788726 201 18040703771474481796 12838862 33 15913321408802949984 13140716 1 15431175757926876262 13540713 4 16055169497864760667 13690498 29 16987705965868870375 13914758 101 18342460322649070642 14251764 18 17386006217161245607 14251764 30 8502655891874380677 14765038 42 16950288428821426101 14849402 71 17168435985638482997 14931854 50 16988575610561587846 15183329 4 16630528406409440099 15196674 1 15625960754516932474 15238133 3 18333725836347762376 15840311 113 17822853057797274213 17349148 13 13038919857996304966 17980427 23 17967535700941478639 18222031 100 14405187257277350666 20105231 36 15068620466676381880 20511986 3 17917986187750276934 20775438 99 12676311884408373973 21033648 29 18200865270647027048 21267235 1 15625393462087966950 21279426 13 16487252213924147391 21424621 283 18407760322496464899 21521239 73 14476956787811061861 21623969 137 14345793842346874809 21756936 100 18113336432095723219 21781055 127 17458634398395783884 21792961 116 17274830168344647799 21859007 373 17560505236312641768 22122407 14 18042137586055571521 221357 26 15410623592460290010 2215653 11 15913331307642354906 22393880 68 16773787139040921655 23559900 14 16056880286053780946 23569914 152 15836511509965455149 23576562 1 16844434098215242269 2838139 119 18336546109696149021 3004659 81 16415479384839559866 312425 54 12974155234818435261 3178227 256 15068343419394461636 3633792 109 18059303063262761046 3882209 13 16194826947298677463 392239 28 15719396157206857359 4058900 60 18343027649132611883 4093350 32 18187080646932444458 4098825 35 18412826850544501902 4340502 62 14996282517783219032 465052 167 11169916086851966654 474113 269 17131275628731627422 5104073 3 14635410659827713573 5385378 56 17022899021542622650 59755656 215 16988847167741490984 999808 66 12612750220459161881 > 570.36 18.22 2.24 2.01 9.38 0.64 -0.38 16.13 3.09 3.43 0.33 -0.76 -0.09 -0.4 > 1181.228 > 325.9 > 2 5 10 $$$$