54684061 -OEChem-04192415533D 51 53 0 0 0 0 0 0 0999 V2000 -1.1064 -2.1452 1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 2.0184 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 1.6011 1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 0.1724 -0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 0.0926 -0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 0.9434 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 1.2744 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 2.0740 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -1.2192 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 -1.9651 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 0.8200 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3852 2.3729 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 0.0037 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -1.3064 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 -1.8627 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -3.3366 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5265 3.1967 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 0.6652 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 -3.2221 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -3.9596 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0124 0.4686 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 -0.2048 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4174 1.5275 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2879 0.1807 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 -1.3423 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7577 1.9130 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6929 1.2395 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 0.4095 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 1.8825 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 1.8610 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 0.3746 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 1.5097 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 3.0140 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 2.9194 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7849 1.4349 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2735 -1.3472 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 -3.9640 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 3.3979 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 4.1571 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 2.6653 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 -3.7024 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -5.0192 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -0.6799 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -2.6472 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 2.0993 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0300 -0.3327 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -1.0097 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 -2.1543 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 -1.7601 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0746 2.7374 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7365 1.5397 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 44 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 54684061 > 0.8 > 1 36 26 55 50 12 88 77 43 37 17 15 48 58 73 10 5 54 25 23 80 40 49 79 41 56 72 71 85 69 86 46 64 30 84 16 32 19 87 61 82 7 28 33 53 78 34 24 75 52 67 9 31 66 38 74 44 4 65 8 21 60 83 39 57 18 59 6 51 63 81 35 47 14 70 13 62 22 11 27 29 2 45 42 76 20 68 3 > 33 1 -0.53 10 0.03 11 0.62 13 0.03 14 0.05 15 -0.15 16 -0.15 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 3 -0.57 36 0.15 37 0.15 4 -0.48 41 0.15 42 0.15 43 0.37 44 0.45 45 0.15 46 0.15 5 -0.55 50 0.15 51 0.15 6 0.3 9 0.12 > 7 > 8 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 21 22 23 24 26 27 rings 6 4 9 10 11 13 14 rings 6 9 10 15 16 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0342699D00000001 > 81.7007 > 40.621 > 10411042 1 17760086216624185042 10595046 47 18342455924824099173 10906281 52 18261398888047194444 11135609 187 18410291436470411633 11135926 11 18410566301576330455 11297750 10 17534051979445314958 12107183 9 17693382136153506161 12236239 1 18200312105330641219 12293681 160 18060424646431825712 12597179 24 18186804716225620202 12788726 201 17489314036352681761 13073987 5 18411426077495304273 13140716 1 18334304149911209810 13150687 139 18059303136461360772 13533116 47 18342458084533155784 13540713 4 18190766252568804818 13631057 29 18126842923025657143 13726171 33 17632027411522266729 14117953 113 18261397780415729012 15081414 286 18186526475301560013 15250474 111 18201423767442796295 17980427 23 17314232357405541238 18335252 98 18334862758142908811 18608769 82 18265055919983338867 20511986 3 18200865210860726933 20554085 129 18130212857619186224 20612939 158 18335984156401564767 20642791 105 17974573795114255658 21033648 144 18260824891570004095 21033648 29 16950561031229296479 21049683 118 18124290939584366048 21054139 6 18270111456360349791 21403212 168 18336256904495412032 21781055 127 16343153394880942203 22149856 69 18117024155656856977 22182313 1 18118995643865933202 23522609 53 17702681960172916641 23559900 14 18334864883239363610 23569917 315 18336833086848355586 25147074 1 18058178219590650449 3004659 81 18200592467568476671 335352 9 18408611336581896214 3411729 13 18333167263461563106 4073 2 18335706061474692363 4149490 64 18260833679041566747 5104073 3 18187936062230044299 5385378 56 18335422353125394200 543368 44 18413671323162651885 5758199 1 18411983593719282892 6327066 14 18264490758063776612 6669772 16 17676201368656716458 67856867 119 18340484461266968290 9981440 41 18263651817453259466 > 528.08 16.37 4.08 1.06 3.93 2.92 -0.11 -15.86 -2.36 -7.73 0.61 0.87 0.07 -1.23 > 1129.77 > 291.4 > 2 5 10 $$$$