54783236 -OEChem-04262419273D 46 47 0 0 0 0 0 0 0999 V2000 3.3608 1.2118 -0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9823 2.2896 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -2.6091 -0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1145 -0.2545 -0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -1.9609 1.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -0.8693 -0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -0.6274 -0.6188 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 0.0374 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -0.9422 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 0.2624 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 1.2321 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 -1.2614 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 1.1593 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0367 -1.3789 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 0.1337 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 -0.1655 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -1.2242 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 -1.9022 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 0.5070 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -1.6576 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5316 -0.4530 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 2.4879 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 2.5685 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 -3.1941 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 3.1252 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 3.4854 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 2.1962 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -2.1618 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 1.1072 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 -2.8494 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 1.4364 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.8314 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.0527 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 -2.4057 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5968 -0.2636 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 2.3906 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 3.1154 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 1.7430 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 2.7853 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8336 3.4573 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 -3.3871 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 -2.5672 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 -4.1540 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 3.3036 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 3.9437 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 3.3288 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 15 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 54783236 > 1 > 1 8 5 15 12 9 4 7 13 11 14 10 2 3 16 6 > 37 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 0.09 14 0.09 15 -0.05 16 0.54 17 0.54 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.42 23 0.28 24 0.28 25 -0.29 26 -0.3 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.4 33 0.37 34 0.15 35 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.52 7 -0.41 9 0.09 > 9 > 10 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 8 11 12 13 14 16 rings 6 9 10 18 19 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0343ED0400000001 > 86.9122 > 52.279 > 10595046 47 18336547217533752846 10688039 33 17968095266640583828 11315181 36 18334295370681175087 11405975 8 18410857659494373817 11578080 2 13047385020437628828 12107183 9 17832419800484857035 12166972 35 18113902654703467652 12236239 1 18412261710315988942 13073987 5 18340487880156102100 13167823 11 18408601487177563215 13631057 29 18335980969552409027 14464042 87 18270684169481693136 14849402 71 18262522606359181428 14955137 171 18272933821684590710 15183329 4 18408040693518971668 15927050 60 17765712812891615044 17844677 252 18340210786008941239 18681886 176 18343012324884121290 21033648 29 17202746138387263858 21315763 129 18341050799933638559 23522609 53 17970656059101835564 23559900 14 18336818797274987505 3680242 22 18338805502827260800 4073 2 17968100858334406234 4144715 1 18411991238586808051 4214541 1 18409728448209879103 5104073 3 18411699906538555040 5776283 40 17762628686976822684 7495541 125 18410572933333012438 > 495.76 16.78 3.66 0.9 0.4 1.77 0.19 -4.01 1.13 -1.79 1.08 -0.2 0.07 -1.27 > 1042.543 > 277.2 > 2 5 10 $$$$