68873 -OEChem-05112414193D 57 63 0 1 0 0 0 0 0999 V2000 4.2640 0.5688 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 1.1752 0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7835 0.5926 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.7451 -0.3565 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8716 -1.9637 -0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2859 -1.4628 -0.1843 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8068 0.4523 0.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4400 -0.7959 0.1470 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2705 0.0742 -0.1946 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7480 -2.3284 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 -1.9752 -0.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1667 0.5230 -0.2878 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6934 -1.8894 -0.5866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1533 1.7015 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 -2.7654 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 0.5711 0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3366 1.8084 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 0.6199 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 -0.6568 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.6526 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 1.8504 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 0.6071 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 0.5922 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4288 0.8327 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7673 -0.5967 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 1.9201 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5557 0.6372 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 -0.5988 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -2.7399 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -1.9108 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -0.8968 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -1.9412 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -3.3523 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 -2.5119 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 0.4806 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 -2.3980 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 1.6658 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 2.6125 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 -2.4687 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 -3.8383 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 2.0908 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 2.6467 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 1.6640 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 0.0473 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 1.6468 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 0.5899 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -0.0485 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 1.8922 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 2.7544 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 1.4113 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 -0.3589 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 1.5144 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 0.5304 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -0.2454 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 -1.4606 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 2.7292 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 2.1378 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 24 1 0 0 0 0 2 24 2 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 18 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > 68873 > 0.6 > 1 > 28 1 -0.43 10 -0.2 11 -0.19 13 -0.06 15 -0.2 16 0.14 19 -0.18 2 -0.57 22 0.06 24 0.66 25 -0.14 26 0.06 27 0.49 29 0.1 3 -0.57 30 0.1 32 0.1 33 0.1 34 0.1 36 0.1 39 0.1 4 0.09 40 0.1 5 -0.19 55 0.15 6 -0.19 8 0.09 9 0.38 > 1.8 > 7 1 2 acceptor 1 3 acceptor 5 1 9 18 22 24 rings 6 16 19 21 25 26 27 rings 6 4 5 6 7 9 10 rings 6 4 7 8 12 14 17 rings 7 8 11 12 13 15 16 19 rings > 27 > 10 > 0 > 0 > 0 > 0 > 1 > 10 > 00010D0900000001 > 103.5741 > 35.567 > 10 15 18261391191576836520 10366900 7 17346880039714444227 10498660 4 18342179955647302316 10616163 171 18339082691157766558 10906281 52 18341347629640010823 11315181 36 17703795855255555216 11578080 2 17058071445449207539 12011746 2 18273497870722443197 12107183 9 17617377277711782977 12236239 1 17749388200117733004 12403814 3 17603864502970518541 12616971 3 17167860907029102988 12788726 201 17774443767870249545 12838862 33 18338497708095917733 13140716 1 18265615575016381352 13224815 77 18342458132004714094 13533116 47 17917146092078555359 14617045 38 18412548712657049215 14790565 3 18338803286782534301 15131766 46 15938402470858441206 15196674 1 18411418367416974223 15788980 27 18113622291933161198 1601671 61 18409165528374132292 17349148 13 17917709076823867973 17980427 23 17822293560971360996 18335252 98 18334581265796678251 18608769 82 18338801234183831955 19319366 153 17967812734468772586 200 152 14548742802577045307 20511986 3 18336530660244740694 20642791 178 17970636400909693516 20681677 155 18409448102482519651 21033648 144 16951690392547373140 21033648 29 17702933859524427986 21267235 1 18339651134490248015 21421861 104 17822842066770671090 221357 26 17060621087811387457 22393880 68 18059850718299545014 23559900 14 17988072400394413969 23569914 152 16694719887402735541 25147074 1 18336529573798057858 300161 21 18411134731791937423 3004659 81 18336829676448559126 335352 9 18410574006863866356 34797466 226 17275388724287977748 34934 24 18410007745469644766 350125 39 18412545406028246393 3545911 37 18413389843215324901 4073 2 18187930625149892490 4340502 62 16370730309602996513 474 4 17604157007824061270 495365 180 17346019143468908379 5104073 3 18336268942291906035 59755656 215 18341895186066607484 > 538.04 12.73 2.39 1.15 0.38 1.15 0.25 -4.97 -1.51 0.7 0.09 -0.68 -0.15 -0.35 > 1197.921 > 287.8 > 2 5 10 $$$$