70678703 -OEChem-03292411513D 58 61 0 1 0 0 0 0 0999 V2000 4.1250 0.8051 0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 -1.2619 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 2.7088 -0.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 2.2708 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 -2.3076 -0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -3.3866 0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 2.0642 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 1.6104 -0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3398 0.9722 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -0.3662 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -1.0882 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 1.5088 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 0.5380 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -0.5227 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -0.8073 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 2.7938 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 0.9510 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -0.0006 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 -1.7598 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -2.4589 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 -1.3553 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 -1.2931 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 3.6666 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 -3.2245 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 -2.6433 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9069 0.4150 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 3.0585 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2852 0.6607 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8530 0.2042 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2268 -0.5429 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6344 1.6434 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 -2.8526 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 2.6525 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 2.7213 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 1.0581 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -2.8156 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -2.9694 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 -0.8216 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 4.2447 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 3.0780 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 4.3886 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -4.2774 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 0.9591 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2686 3.9195 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 2.4223 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4227 1.1755 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5891 -0.3217 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 2.8248 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2670 -0.2234 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9932 -1.2423 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1539 -1.0894 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6652 1.9985 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 2.5186 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5378 1.1807 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9803 -2.8188 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 -3.5587 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7505 -3.3907 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 -2.0676 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 48 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 25 1 0 0 0 0 6 55 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 16 23 1 0 0 0 0 16 27 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 26 29 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 70678703 > 0.8 > 1 4 11 13 5 9 10 6 7 3 8 2 12 > 40 1 -0.36 10 0.05 11 0.03 12 0.47 13 0.09 14 0.08 15 0.08 16 -0.28 17 0.08 18 0.03 19 -0.15 2 -0.16 20 -0.15 21 0.08 22 -0.15 23 0.14 24 -0.15 25 0.08 26 -0.18 27 -0.3 28 0.14 29 -0.29 3 -0.57 32 0.28 36 0.15 37 0.15 38 0.15 4 -0.53 42 0.15 43 0.15 44 0.15 45 0.15 47 0.15 48 0.45 5 -0.36 55 0.45 6 -0.53 7 0.14 8 0.42 9 -0.12 > 4.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 3 28 30 31 hydrophobe 6 11 14 20 22 24 25 rings 6 13 15 17 18 19 21 rings 6 2 9 10 12 13 15 rings 7 1 7 8 9 10 11 14 rings > 32 > 0 > 1 > 1 > 0 > 0 > 1 > 29 > 043678AF00000001 > 111.8395 > 55.865 > 10 15 18260269698596407977 10050765 1 18339363071466501231 10165383 225 18335424634260171404 10411042 1 18121499056265691090 10554248 39 18341885273862305269 10595046 47 18270113660201156063 10906281 52 18042976552023728276 1100329 8 18123469367706184416 11135926 11 18337101380200657108 11963148 33 17975967988596491226 12107183 9 18269838631790800803 12236239 1 18273216387888988457 12788726 201 17489602138316607625 13073987 5 18339081613817235851 13140716 1 18410296878193423354 13533116 47 18411699885174728248 14114211 68 18189633781725833900 14347424 109 18411982446909949361 14790565 3 17760089914501050916 15081414 286 18260265278157669509 15196674 1 18409726304683711631 15250474 111 18270668891592191374 15276724 80 18408882932606487445 15361156 5 18259994785670582863 15475509 35 16733533932664539562 1577012 14 18273219708062504801 15840311 113 18260552212960459565 16110190 28 18413388735678472967 16112460 7 18412271618584190201 17492 89 18409724067486259406 21049683 271 18261680269193995084 21130935 74 18409733976281572059 21267235 1 18336549300461191274 21781055 127 16916243073506832947 21792934 111 18339071593600538297 21859007 373 17532916243636265949 23081809 10 18130782387240640069 23522609 53 18129681771812433801 23559900 14 18339629041674011770 255183 451 18056488253593232414 335352 9 18265609879646628005 3411729 13 18334857273147710280 350125 39 18410856529580299764 397830 11 17822587113448699515 4073 2 18115592689505479667 4093350 32 17632866325729997516 4144715 1 18262247715651595459 5104073 3 18336543914883244291 5385378 56 18410291454293865432 6086070 43 17274822519255300473 67856867 119 18411411839414824358 70251023 43 18189616051820520680 9709674 26 18334575767558044266 9962374 69 18409438181425226546 > 623.33 18.85 4.18 0.94 25.82 0.17 0.02 -0.85 4.44 -7.6 -0.21 0.28 -0.17 -2.22 > 1363.635 > 336.6 > 2 5 10 $$$$