1245862 -OEChem-10101916323D 53 55 0 0 0 0 0 0 0999 V2000 2.7306 -0.5113 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 1.5362 -0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 1.6900 0.3106 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 0.3531 0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 0.5536 0.3257 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0081 -0.7763 0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 2.0306 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 3.3505 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 1.3663 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.0313 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 3.6713 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 2.6721 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 4.4413 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 -0.4410 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 0.4701 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 -1.0895 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 0.4859 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5905 -2.3878 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0819 -1.7165 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 -0.1630 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2948 -1.6717 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 -2.4072 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3036 -0.0854 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9247 -1.1433 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 -2.6521 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1446 -2.7207 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6614 -0.3988 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6391 -3.4364 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5339 -2.0514 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 0.0017 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 4.6952 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 3.0025 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 2.4650 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 4.2126 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 5.3998 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 4.5806 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 -0.5836 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 1.4325 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -1.5609 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 0.8030 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -1.9552 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 -3.1998 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0594 0.9566 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9452 -0.9260 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -3.6192 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4598 -3.7507 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3836 0.3918 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6228 -2.9881 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4232 -4.0822 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 -4.0556 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0631 -1.3819 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6882 -3.0722 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9847 -1.9633 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 2 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 1245862 > 1 > 2 12 14 18 1 3 19 5 13 20 9 7 11 15 4 8 10 16 6 17 > 44 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.12 15 0.69 16 0.12 17 0.69 18 -0.14 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.37 37 0.37 38 0.37 39 0.37 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 -0.55 7 0.12 8 -0.14 9 0.12 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 14 18 20 21 24 25 rings 6 16 19 22 23 26 27 rings 6 7 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 001302A600000002 > 100.9032 > 45.77 > 10 15 11455894667885698871 10100884 174 18333731291700839146 10209105 3 18337105662404441403 10411042 1 18410856547024705548 10917259 69 18265329505437949037 11273773 46 18408600345591475271 11297750 10 18410282619035090624 11409948 8 18200861939240262858 11410812 94 16588295031025987900 11411753 3 18265874947933962637 11672396 167 18341045337843865015 117089 54 18339932519610560894 11761917 87 18189067524768615619 11828532 37 18115318902235756067 11963148 33 18337103459202763274 12013929 94 18268709417404354978 12202916 173 18410014333844806922 12522641 24 17559956696465557184 12539745 222 17774726359353750040 12592606 108 18411417337099745647 13248334 5 18122063371286184528 13540713 4 18337653278866433668 13540713 5 18338818756970781368 13673619 4 18040995154961655053 13974486 7 18409718574155295882 14178184 131 18131063874865850719 14216079 64 18412262848028804083 14359421 15 17894907399733622514 14931854 50 17676201351413432955 15152005 304 18339374010411373590 15152005 77 18059852827234489991 15198563 99 16588293970095271789 15347591 1 18410855477879029469 15351339 4 17822285726529546546 15510800 12 18411975849686961535 15773216 30 18263369260546418228 16126227 98 9439396930423168059 16990366 60 18334851736481289674 16991971 28 18409731759450647394 1768 4 8574430959296650823 18335252 98 18413386537076996216 18603816 31 17560790079424849439 18643901 69 18040434378583178943 19301676 85 18333455343587539266 19301679 30 18271528611332971540 19841028 212 18409447011655902346 20165401 70 18270960271327806991 2026 5 18411698768890036775 20691028 202 9439103352846146482 20721686 146 8285899304454361146 20771845 65 18272932751663734848 20982279 24 17749964392500717347 21130935 74 18124879208507023211 21197605 99 18343302532009827934 21267235 1 18410011048447175513 21304304 249 18411420626438228231 21585483 132 17606671419725911810 23523766 6 18335141999204506020 23523787 8 15430039863926542408 23523788 1 17417540099277204902 23559900 14 18264485273411593257 25242607 90 18343012294450176154 255183 451 18334012825915275373 2851757 41 18410581681865844747 3004659 81 17967529103407650121 3103668 31 18114737127962890109 3383291 50 18335137613515356875 3627633 1 18337954463674873452 406291 66 18411699880779715883 4169191 19 9007068954941589935 439807 62 18408044026292352071 4461854 278 17846781831894774414 4516262 110 9655304696671362097 54039377 194 18410014333785985854 5470011 282 17676776460878075278 5718773 13 18410573985156745378 57303763 176 18200592494541105557 5758199 1 9439406830702359587 6057620 51 18260555490373869126 6138700 20 18407759244697381643 636775 8 18340494357842510830 6691757 9 15626212525594913205 9962374 69 18270954777995647719 > 565.14 29.58 4.77 0.66 11.4 3.36 0 -41.12 -0.03 -3.35 0.48 -0.23 -0.05 0.97 > 1213.833 > 309.5 > 2 5 10 $$$$