11732783 -OEChem-04192421453D 67 70 0 1 0 0 0 0 0999 V2000 -2.0185 -0.0289 -1.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 2.3295 -1.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 -0.9146 0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 2.1508 -1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3602 1.4312 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 0.1552 2.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 -2.1944 -0.1281 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6160 -1.8222 0.6210 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4728 -0.9760 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 -3.2257 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 -0.7584 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 0.5343 -0.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0853 0.2902 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 -2.4266 -0.4777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0821 -1.1158 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 -3.6188 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 -3.0251 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 1.3877 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 0.0167 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -2.8098 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 1.2517 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 1.3544 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 2.7397 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 0.2757 -0.0927 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6607 2.2453 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 0.8899 -0.5609 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0755 1.1125 0.6069 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1819 -0.1404 1.4753 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7980 -0.6651 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 3.0325 2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 2.5245 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 -2.6472 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 -1.4093 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 -2.8244 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -4.1304 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -1.1573 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -0.5567 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 1.0472 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -2.3039 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 -4.0332 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 -4.4226 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 -2.7071 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -3.7445 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -3.5429 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -2.2161 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -2.7295 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 -3.8480 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 1.1865 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 3.2666 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 3.3495 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 2.7202 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 0.9944 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 0.2552 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 1.9788 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 3.1463 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 -0.9095 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 0.0263 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 -1.6061 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 2.8074 3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 2.7969 3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 4.1062 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 3.5358 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 2.4659 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 1.8297 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 2.7182 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9689 1.5401 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 0.8484 3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 55 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 26 1 0 0 0 0 4 65 1 0 0 0 0 5 27 1 0 0 0 0 5 66 1 0 0 0 0 6 28 1 0 0 0 0 6 67 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 38 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 11732783 > 0.8 > 3 1 15 10 21 20 13 14 12 9 8 19 4 2 16 11 6 22 7 18 17 5 > 30 1 -0.36 12 0.28 13 -0.14 14 0.14 15 -0.14 18 -0.14 19 0.08 2 -0.53 21 0.08 22 -0.29 23 0.14 24 0.56 25 -0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.14 31 0.14 4 -0.68 48 0.15 5 -0.68 55 0.45 6 -0.68 65 0.4 66 0.4 67 0.4 7 0.14 9 -0.14 > 5.4 > 14 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 25 30 31 hydrophobe 6 3 24 26 27 28 29 rings 6 7 8 9 11 12 13 rings 6 7 9 10 14 15 16 rings 6 9 13 15 18 19 21 rings > 31 > 8 > 0 > 0 > 0 > 0 > 1 > 17 > 00B3072F00000003 > 103.5094 > 71.158 > 10006869 2 18130783413190100440 10165383 225 18409730686553024156 10493431 412 18338515352100715908 10816530 23 17274538862250775574 11578080 2 18058168508959504162 11796584 16 15574726793706154003 12035758 1 18337939114209954410 12390115 104 18127693940513914036 12422481 6 18187629324461341896 12596602 18 17918277575769475899 12633257 1 18131060507558203190 13140716 1 18336816538101636574 13402501 40 17968947366228659403 13540713 5 18199445805964143014 14178342 30 18048307032156875766 14725015 67 17825379687450687730 14739800 52 17560505309622322440 14790565 3 17827934132794600316 14955137 171 18123467168878217970 15297060 5 18193000538096622612 15324884 4 17680117748219321908 15420108 30 18341607161360242278 15475509 84 18127692621954297200 17913733 40 18413106182142575920 1813 80 15647061464473899559 19438510 23 17202473576068936608 1979834 28 18334868198948328067 20511986 3 18343292674821623255 20739085 24 18261681380799084468 21033648 29 18341038688042214856 22122407 14 18059019354987628425 22182313 1 18042385972899120468 23559900 14 17823420387868446191 2838139 119 16343712070414158496 3178227 256 18337111147336141578 3380486 145 18043507564547570468 350125 39 18335979771440318324 392239 28 18272929414457476904 469060 322 18044364157309890575 5104073 3 18339632443167343490 5252454 2 18341603876205665128 56638632 10 18200028594107708465 7064713 232 18194957668171110172 > 602.75 12.36 4.11 1.82 8.66 1.93 0.79 -8.15 7.78 -4.52 0.2 1.01 -0.9 0.84 > 1284.521 > 332.2 > 2 5 10 $$$$