71779734 -OEChem-04242413143D 48 51 0 0 0 0 0 0 0999 V2000 3.2242 0.6113 -2.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -0.8323 -1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0136 -0.5100 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -1.6883 0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 2.4441 -1.4217 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 1.0314 0.9298 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9587 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -1.9791 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 0.4462 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -3.2919 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -1.2511 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 3.0611 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 2.3495 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -3.5843 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 1.1652 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -2.5639 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -4.4069 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -1.1508 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 4.3696 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 2.9705 1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -0.9821 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 4.9775 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 4.2791 1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -1.0083 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -0.7975 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 -0.8497 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 -0.6389 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 -0.6650 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 -0.5468 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 -0.4668 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -2.2173 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7549 -4.6011 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 -2.7912 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 2.9706 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -5.3833 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 -4.4332 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 -4.2902 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 4.9209 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 2.4369 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 5.9951 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 4.7529 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 -1.1561 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -0.7453 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 -0.8813 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -0.4895 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9218 -0.4073 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 -1.5221 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7248 0.2781 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 71779734 > 0.8 > 2 14 7 9 12 10 3 4 1 11 13 5 8 6 > 42 1 -0.57 10 -0.14 11 -0.15 12 0.12 13 0.18 14 -0.15 15 0.63 16 -0.15 17 0.14 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.63 7 0.09 8 0.12 9 0.36 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 12 13 19 20 22 23 rings 6 21 24 25 26 27 28 rings 6 5 6 9 12 13 15 rings 6 7 8 10 11 14 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0447459600000002 > 115.2928 > 50.779 > 10165383 225 17682981129178447028 11421498 54 18337672993103172690 11445158 3 15946612537021460212 11578080 2 17267183984323516042 11991303 11 16895409286787222126 12156800 1 17470407800431763313 12293681 160 18122367889294467460 12422481 6 17188722765444984961 12522641 24 18334300890542521115 12741549 16 17822558422381567852 12788726 201 18339938008905364702 13134695 92 18411973667827796231 13540713 4 17554031149436753818 13540713 5 17684093483692867978 13583140 156 18337678637128062163 138480 1 18410853274063973185 13878862 14 18190716762066023453 13911987 19 18188793737493103478 13965767 371 17269500650595366171 140371 6 18189346675772756394 14866123 147 16750988417362583987 151778 21 18045505476249792629 15439362 3 17981037836558984584 17868525 174 18411130325857514437 17980427 26 18054211404654206901 1813 80 18199475371970336998 21041028 32 18338513015554338150 21344244 78 18340192008485880739 21591340 35 18055917847043822185 21641784 216 18190758440222831366 22033318 11 17840623360704918881 23559900 14 18334850641629054603 238 59 17911251816378989849 23845131 108 17903069281195188707 283562 15 18264765455471396010 3380486 145 17764255744856586694 345986 75 18190727640395718802 376196 1 16838809146782448657 3886686 26 17331931312301133312 4015057 19 18335977636958253363 463206 1 18411132558697553163 474 4 18196085775722434233 57527573 199 17413855858433908752 6086070 43 18341615970944723919 6442390 28 17399245633807269083 6823239 73 16226046708560188239 9981440 41 16477957170193204528 > 564.26 9.08 6.35 1.5 17.1 6.74 0.28 -8.42 0.97 -5.02 -2.03 0 0.72 -1.49 > 1248.416 > 299.9 > 2 5 10 $$$$