21808565 -OEChem-04202406103D 40 43 0 0 0 0 0 0 0999 V2000 -1.7832 5.4009 -0.0557 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -0.0593 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 -0.6055 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 1.1238 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 -3.1094 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 1.7238 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 0.3628 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -1.4265 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 2.0654 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 -1.5717 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -0.1603 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 2.7169 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 3.4180 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -1.1627 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 4.0609 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 4.4115 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 -1.6083 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0023 -1.6694 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4186 -1.7429 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3907 -1.8038 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -0.8906 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -2.4071 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0988 -1.8405 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 -1.8888 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -3.3373 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -1.9207 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 -1.9641 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 0.5811 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 2.4700 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 3.7187 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 5.4545 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -1.5310 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 -1.6401 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9701 -1.7708 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 -1.8793 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 0.0598 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -2.6681 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1798 -1.9448 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3024 -1.7279 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 -4.3220 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 28 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 11 2 0 0 0 0 5 24 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 21808565 > 0.8 > 1 11 10 7 8 4 5 9 3 2 6 > 36 1 -0.11 10 -0.14 11 0.62 12 -0.15 13 -0.15 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.16 28 0.4 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 7 0.41 8 0.51 9 0.31 > 4 > 9 1 1 hydrophobe 1 2 donor 1 5 acceptor 3 2 3 7 cation 3 3 4 11 cation 6 10 17 18 19 20 23 rings 6 3 4 6 7 9 11 rings 6 5 14 21 22 24 25 rings 6 6 9 12 13 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 014CC5B500000001 > 84.2866 > 45.843 > 10050765 1 18122624956320265678 10074138 170 17832119659611666920 10411042 1 18410293592607161114 10622 236 17629178684364867295 10688039 33 18335984190186654142 1100329 8 18265333915567372305 11265709 11 18411139130086641134 11991303 11 17612323947839790389 12107183 9 18342188730887870435 12342043 65 17533233079479904483 12516196 113 18410009948635328586 12553582 1 18412271652922991598 12788726 201 18261392200831042618 13004483 165 18340477898683800202 13052359 8 17904765475069597060 13134695 92 18337953518875747485 13140716 1 18339928116883915320 13540713 4 17914325776867464798 13540713 5 18043264448841482772 13590594 115 18409735041232975345 13690498 29 18055650421358895598 13757389 114 17688892847304561660 13782708 43 17749675220441542891 13785724 45 18270136633765080903 138480 1 14735918825851026172 13911987 19 17828504775108444788 13955234 65 18123472940743727089 14790565 3 17544760487538330348 14866123 147 17977946787439649539 15042514 8 18194125113955506576 15081414 286 18337672039451172961 15250474 111 17770210876132867127 15420108 30 17403156588552431944 15927050 60 17403178592102256364 17539 30 18194959647628651461 1813 80 18272382961447390471 19427546 20 18120384164158925444 20642791 13 18336542708329626058 20645477 70 18263354966340777447 20832881 197 18261111881126499451 21049683 271 18116443715879285124 21133410 58 18338785810951881015 2132832 1 18202008750377420913 21478907 32 18410573937933197656 22033318 11 17910997684029139705 22849339 104 17477506213399364094 23536364 44 18116699743332951007 23559900 14 18266175230750901435 249057 25 17917441973456998923 3091708 16 9138052670597394008 3103668 31 18117273645796446837 3383291 50 16681753265541674610 3421961 26 18339361975748252242 4015057 19 18264483061408730507 4409770 3 17974851670982524029 4461854 278 17692271646779953561 474 4 17691689304805849897 513202 73 18127412246331309486 5309563 4 18411417289111748782 58902169 19 18058716019223155503 59025328 239 17770741824020182743 5969126 39 18339357466607877070 59755656 520 17543910105630392820 6004065 56 18337945821999707331 613672 6 18408598167284323426 6443956 14 18336264625680798935 7164475 11 18337116653267339486 77188 2 18410573989673778564 79837 15 17619913855158092376 9841814 1 18114728443105740810 > 500.51 11.55 6.8 0.9 7.34 11.37 -0.03 -17.87 -0.77 -1.03 0.5 0.93 -0.5 0.19 > 1097.79 > 275.8 > 2 5 10 $$$$