769569 -OEChem-04262420073D 49 52 0 0 0 0 0 0 0999 V2000 4.9117 0.9757 0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -0.8326 0.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 -3.2522 0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 0.0687 -0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 2.4479 -0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 0.9590 -0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 -1.8395 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -1.3313 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -2.6726 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 -2.1819 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 0.2821 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 -4.0898 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 1.5834 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 2.6532 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 1.8100 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 1.1670 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 3.9429 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 3.1092 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 4.1765 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -0.2043 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 -0.1778 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -1.3992 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 -1.3384 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -2.5598 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -2.5296 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 1.2336 2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 -2.4888 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -1.3535 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -0.4967 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 -1.9229 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -2.0446 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 -3.4703 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 -2.6126 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5264 -1.5392 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6448 -3.5227 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8896 -4.5512 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 -4.9101 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 0.9944 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 4.7956 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 3.2883 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.8253 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 5.1938 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 -1.4620 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 -1.3222 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -3.4851 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2261 -3.4326 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 0.4577 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 1.2881 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 2.1965 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 11 2 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 769569 > 0.8 > 1 37 42 54 11 34 53 16 56 15 13 43 21 44 40 47 31 39 32 45 4 57 51 9 38 27 52 19 17 7 5 30 49 46 2 48 8 41 3 26 18 35 22 36 55 12 50 10 25 6 20 29 24 33 14 28 23 > 34 1 -0.36 10 0.27 11 0.41 12 0.27 14 0.31 15 -0.15 16 0.72 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 0.1 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.81 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 -0.6 7 0.37 8 0.37 9 0.27 > 5.2 > 8 1 1 acceptor 1 3 cation 1 6 donor 4 4 5 6 16 cation 6 13 14 15 17 18 19 rings 6 2 3 7 8 9 10 rings 6 20 21 22 23 24 25 rings 6 4 5 11 13 14 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000BBE2100000001 > 109.606 > 40.629 > 10254770 206 17109024630920859370 10319926 262 18267569244703113426 10411042 1 18265618865151324999 10940486 97 18116452349116718500 11405975 8 18338231541036336218 11578080 2 17774991414696829361 12363563 72 18189622802924008346 12422481 6 18052572957010407275 12553582 1 18194976359351772574 12643181 29 17978237059069513270 12788726 201 18188213216263965314 13004483 165 18340763853432687591 13140716 1 18411423950911850041 13583140 156 17988914575078115584 13785724 45 18124621879425779815 138480 1 16031830791216417783 13911987 19 17178298763753372284 14178342 30 18335976502653753172 1454969 45 18122908900517725044 14790565 3 17690282612326490697 14844126 61 18409725136416086906 14866123 147 18265052436311297907 15042514 8 18409455760994965553 15927050 60 15172777915966229350 17492 89 18409450293554670118 1813 80 18125739000044370943 19301679 30 18336552723940757187 20197701 30 17975130933876932725 21033648 29 17904188244867556836 21065198 57 18339361838931667396 21133410 171 17543854240628108271 21133410 52 16975600536052025510 21133410 58 18050839211805737991 21478907 32 18337676412139369247 21781051 124 17755336429476013617 21859007 373 17320124335377277004 22033318 11 17692016839560736875 22122407 14 16272205271376856992 22849339 104 17979381692758031486 23558518 356 18260836985896812892 23559900 14 18268708321464345236 3383291 50 17690279309338683611 3421961 26 18051134992958483259 38695281 34 17833551189745031925 4015057 19 17915155963284697780 4073 2 18337671902782612610 44062 13 18267028258759171766 4408954 64 16522500366730942393 5104073 3 18341607093320728298 5309563 4 18194124250852118567 5364581 5 18341030988157260256 5385378 56 17113545809822634313 59025328 239 17555984186554875159 613672 6 18193545881871230515 653340 110 18410853257042515570 7164475 11 18335710480526515564 7399639 24 18127958918590098944 79837 15 18123761846399286809 9709674 26 18269836419956236564 > 504.29 10.64 5.63 1.11 11.38 0.48 0.43 -5.94 2.09 -8.85 -0.25 0.37 -0.34 1.95 > 1091.911 > 273.8 > 2 5 10 $$$$