102210475 -OEChem-09042101583D 43 45 0 1 0 0 0 0 0999 V2000 -4.6892 -1.5405 0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 1.5042 1.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 0.0712 -0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 1.4191 -2.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7601 -0.5548 0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 -1.9451 -1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7133 -1.0019 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9462 1.7683 0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6971 0.6928 0.9744 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3349 -1.0959 0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5000 -0.0400 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 -0.4818 -0.8288 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2913 1.5023 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 0.6121 -1.3777 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5426 -0.5027 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -0.7770 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -0.0310 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -0.6496 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -0.0191 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 -0.8126 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 1.3709 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 -0.2164 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 1.9672 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7503 1.1736 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5086 -2.4134 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 -1.9267 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7466 -0.5000 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 0.5970 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 -1.2504 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 2.2786 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 2.0572 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 0.1207 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 0.9730 2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 2.0800 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 0.9986 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 -1.6933 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -1.8879 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 2.0276 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 3.0511 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 2.7337 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 -2.8810 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 -2.7661 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -2.7305 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 8 24 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 102210475 > 0.8 > 2 57 78 80 23 76 9 44 43 50 74 18 59 77 67 39 42 79 71 52 65 16 75 5 46 32 70 68 41 17 63 72 73 31 34 4 45 55 51 25 62 26 66 58 47 11 19 21 40 82 1 56 20 6 13 38 81 30 64 36 24 22 8 28 53 15 60 61 29 48 14 10 3 49 33 54 7 69 37 35 12 27 > 31 1 -0.43 10 0.28 12 0.28 14 0.28 15 0.66 16 0.71 17 -0.14 18 -0.18 19 0.03 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.28 3 -0.43 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.45 5 -0.57 6 -0.57 7 -0.36 8 -0.53 9 0.34 > 6 > 10 1 2 acceptor 1 2 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 19 20 21 22 23 24 rings 8 1 9 10 11 12 13 14 15 rings > 25 > 4 > 0 > 1 > 0 > 0 > 1 > 4 > 06179BAB00000002 > 78.3581 > 50.751 > 10 15 18342462568616370635 10319926 262 17458348511247684022 105312 117 14764631885206415765 11315181 36 18410014360204272073 11545043 162 17603298228981545748 12166972 35 18259708908595227388 12236239 1 18273496775732688010 12516196 113 11819276671995769630 12596602 18 18410575097843562506 12616971 3 17989483031015853028 13167372 99 18130792235463798632 13288520 33 12829492562929220459 13533116 47 18408886218620303090 13668630 136 12829206667914340992 13782708 43 17458621182153848378 13785724 45 17912090448185171662 14251764 18 18272087227431977204 14341114 176 18259704497779319612 14528608 73 9295287244880828746 14849402 71 18268432506991300032 14933364 13 18334858320850685788 15183329 4 12535357787434215108 15188451 53 15719673251106020425 15348495 7 18187086195613082616 15352257 5 16443061652462496090 15716309 27 18187364337299772695 1577012 14 17775001310765397004 15799311 1 14273739491441928304 17844677 252 17894351068767252796 17857418 61 11963384159311307940 18222031 100 14273455894535056462 18927931 339 16443349767315869855 19433438 28 17967810544214377260 19489759 90 17022899051902649293 20281389 69 18202282519977119168 21033648 29 18263062418690685476 21130935 74 18409168813998318426 21150785 3 10665236955658091026 21756936 100 17489868262990173815 2303208 19 17749389231173823110 23035841 295 12612749129584642625 23081809 10 17703780436586459990 23198884 109 11600012042010432243 23559900 14 10591748879369803135 2767999 5 16702302347563587642 2838139 119 16917341520103792048 300161 21 14979955848247653086 312425 54 17968099728551941530 3383291 50 16515976960069601491 34797466 226 11384111955823069282 351380 3 12973603352478517536 3663271 9 18413109485067508594 4073 2 18115029740084860394 465052 167 13406796636155669186 5104073 3 18340479071710928490 542803 24 17275102847285877644 559249 180 12973874928088399735 59755656 520 17988921188995721975 9996256 80 18411697729106537406 > 467.53 19.72 1.91 1.32 13.55 0.06 0.13 -0.42 -6.71 2.16 -0.05 -2.05 -0.35 0.02 > 1011.597 > 256.2 > 2 5 10 $$$$