22319010 -OEChem-04252420563D 44 47 0 0 0 0 0 0 0999 V2000 -1.6802 -2.0151 -0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -1.2996 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 2.5310 1.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 1.3417 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 0.3093 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 1.0746 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 -1.1161 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.1950 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 0.5214 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -2.6419 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 2.7972 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 2.1176 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 0.6446 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 0.5970 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 -2.8937 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 -3.6808 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 2.6110 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8793 0.8430 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 0.7954 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 -4.1846 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -4.9716 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5717 0.9184 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 3.5916 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -5.2236 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 3.4854 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 4.0427 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -0.3937 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 3.2878 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 2.9503 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 3.3221 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 0.5872 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 0.5021 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -2.1248 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -3.5256 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 2.2549 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4152 0.9388 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4226 0.8539 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 -4.3828 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -5.7783 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6468 1.0729 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 4.0039 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -6.2284 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 3.8028 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 4.8065 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 25 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 8 27 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 22319010 > 0.6 > 2 3 1 4 > 41 1 -0.57 10 0.12 11 0.14 12 0.34 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.15 3 -0.62 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 -0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.01 6 -0.03 7 0.62 8 -0.04 9 0.03 > 3 > 6 1 1 acceptor 1 3 acceptor 6 10 15 16 20 21 24 rings 6 2 4 5 6 7 8 rings 6 3 12 17 23 25 26 rings 6 9 13 14 18 19 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01548FA200000002 > 101.9676 > 30.449 > 10074138 170 17621851594416062696 10411042 1 17906453221371341639 1100329 8 18411703192784862162 11045515 52 17757837719117130271 11763715 3 17618526284543171686 11796584 16 18123479543254166948 12160290 23 17623565762743947780 12553582 1 17979069384665068415 12788726 201 16605183275771881963 13134695 92 18121496843682053951 13140716 1 18411699928060785970 13540713 4 18113344085990968001 13590594 115 17689722957019336569 138480 1 18194121815436194054 13955234 65 18411424981829932857 14347424 109 14587879258103452298 14363568 33 18266190439061141867 14790565 3 18266181814693159729 14844126 61 17401192869448349336 15042514 8 17185034406518646514 15230672 131 18263933310422365252 15439362 3 18409444748546247229 15927050 60 18341336699117599879 16087824 20 17400923493511835063 16988056 13 18046891689571347709 17980427 26 18341888593460802229 1813 80 17841436925583163815 18785283 64 18334576836672084762 19319366 153 18270961353638265013 19591789 44 18265910231142215278 19784866 34 18340768260101034949 20101258 96 17618232701900256794 20505436 4 17606395703962513232 21049683 271 18118140094664173142 21120745 212 17476094427658035958 21304303 282 17694188447031838782 21796203 349 17836123024636124675 22033318 11 16028494460416184539 23366157 5 18337953394189820229 23559900 14 18191581957173070465 23569917 315 18268704081704299110 249999 5 18411141325146998747 283562 15 17909262830294729575 3027735 51 17981605180527232295 3091708 16 9330331974033340746 3380486 145 17259356470750370225 3886686 26 17550068878301299664 4409770 3 17616523399342555591 458136 41 18410582807341779469 5385378 56 18411428319252202057 6058803 2 18130220464106460973 6442390 28 18122637303416902649 6669772 16 18340495555520701388 6673363 416 17836095477513064134 6679774 75 18114455743602239314 6691757 9 17981307195870348672 70251023 43 18193550074507650609 77188 2 17978228257831307350 79837 15 18050005798516215322 9981440 41 18265608982304476819 > 519.24 8.31 7.55 1.11 13.12 3.82 0.01 -2.39 -0.41 -14.89 0.56 0.32 -0.58 0.32 > 1151.937 > 275.6 > 2 5 10 $$$$