69596880 -OEChem-04242419363D 50 50 0 1 0 0 0 0 0999 V2000 -3.1149 -3.0318 0.1348 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 -1.2053 1.7066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 1.8641 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 -2.0623 -1.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -2.1431 0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -3.6376 1.5741 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -4.0889 -0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 -0.0616 -0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -0.8887 0.5441 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 0.3673 0.7621 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -0.5027 0.0714 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7542 -1.2696 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 0.1222 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8269 1.4236 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 -0.4514 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 -2.5167 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -0.3552 -2.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 0.7166 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 2.2663 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 3.2187 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 2.0926 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 -1.8838 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.3347 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 3.9975 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 2.8713 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 3.8238 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -1.1717 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -1.6144 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 0.3034 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 0.6101 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 2.0228 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 1.2149 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 -2.2570 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -3.0769 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -3.1823 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.0142 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 0.5069 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -0.9017 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 -0.8989 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6228 -0.6133 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 3.3613 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 1.3540 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 2.3146 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3468 1.4039 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3369 0.9844 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 4.7386 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 2.7359 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 4.4300 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2502 -2.6024 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 -4.3484 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 49 1 0 0 0 0 6 50 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 9 39 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 69596880 > 1 > 1 21 42 38 36 34 8 17 5 10 39 24 23 37 19 15 32 16 2 25 46 14 22 18 28 41 11 30 4 26 6 9 31 7 44 27 3 29 47 13 43 45 48 12 40 33 20 35 > 33 1 1.35 10 -0.73 11 0.36 13 0.36 14 0.14 15 0.57 18 0.57 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.52 23 0.3 24 -0.15 25 -0.15 26 -0.15 3 -0.57 30 0.37 39 0.37 4 -0.57 40 0.37 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.77 50 0.5 6 -0.77 7 -0.7 8 -0.73 9 -0.73 > 11 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 12 16 17 hydrophobe 4 1 5 6 7 anion 6 19 20 21 24 25 26 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 0425F6D000000001 > 14.5949 > 60.939 > 11101153 10 18046626982854010492 12788726 201 18115323287428415643 13540713 4 18131077013507769174 14178342 30 18334294267080243374 15463212 79 18187922816418852195 15775530 1 17913176984099146217 17539 30 18339350968211185677 17980427 23 18040997380430064708 1813 80 18053961820068436463 21033648 29 18191874409649281764 21285901 2 18130798896678844383 21304303 282 18116125836532770303 21859007 373 17610050171364675692 22182313 1 17917721201521735094 23227448 37 18410291397937181084 23557571 272 18342740745274397960 23558518 356 18334296474482443370 23559900 14 17986955146763113922 5969126 39 18198609119984147391 7164475 11 18336552715102291956 7399639 24 17985254425375867488 > 488.76 10.75 5.5 1.55 11.95 2.11 0.47 -5.07 -0.29 -9.57 0.96 1.18 0.35 2.54 > 972.257 > 290.3 > 2 5 10 $$$$