6279 -OEChem-05062415313D 62 65 0 1 0 0 0 0 0999 V2000 -3.2044 0.1755 1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 0.1515 -1.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 0.5282 1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 -0.7961 1.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 0.3825 -0.6874 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8578 -0.8256 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6110 -0.7592 -0.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2534 0.5375 -0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0893 -0.0444 -0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7830 0.6754 -0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0832 1.6446 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 1.7961 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -2.0293 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -1.9887 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -1.5602 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -1.9202 -0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5213 -0.6355 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 0.5315 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 1.8645 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.9692 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 0.7155 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 1.8949 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -0.6523 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -3.2384 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 0.5907 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 2.2022 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.2522 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 0.0424 3.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -0.8298 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -0.7453 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 0.4376 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 1.6154 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 2.5485 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 2.0443 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 2.6622 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -2.9080 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -2.3067 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -2.8942 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -2.0790 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -1.7988 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -2.1600 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -1.8772 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -0.3152 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 1.4332 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 0.6157 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 1.8064 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 2.8226 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 0.2556 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 1.9700 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.9223 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 2.7006 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3152 2.0730 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -1.5703 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -3.3815 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -4.0921 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -3.2742 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 2.4640 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 2.7160 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 2.5487 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 1.1199 3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.4867 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 -0.3022 3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END > 6279 > 0.8 > 1 3 2 > 16 1 -0.43 10 0.14 16 0.14 17 -0.28 2 -0.57 21 0.45 22 0.06 23 -0.14 25 0.49 26 0.06 27 0.66 28 0.06 3 -0.57 4 -0.57 53 0.15 9 0.34 > 4.8 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 6 9 13 15 rings 6 10 17 19 22 23 25 rings 6 5 6 7 8 11 12 rings 6 7 8 10 14 16 17 rings > 28 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 0000188700000001 > 93.2861 > 35.619 > 10 15 18260823835034370736 11552529 35 17702096066045497471 11578080 2 16953636283658564958 11595378 159 17203336559030352529 11796584 16 16081081559172310752 12236239 1 17418086611747172751 12403259 118 18041000635266032653 12403814 3 17822283604751820101 12422481 6 18336253571083740954 12553582 1 18339656601973092564 12596602 18 17704359874645439923 12633257 1 18338804523300098658 12788726 201 16271378400152052626 13140716 1 18125162894300147224 13224815 77 18334019410125760110 13583140 156 18059285565117233709 13631057 29 17773300452108690759 13675066 3 18187086147904211965 13944108 23 12096598617559239187 14251751 18 16008751333495380160 14341114 328 17988928911520642280 14739800 52 16845568699957559218 14790565 3 18121781896841723964 15081414 286 18271815609822195468 15163728 17 14763529053510495099 15188451 53 16298669494519269547 15196674 1 18340199700481910334 15238133 3 15625943080515824818 15788980 27 17968090949675698100 17349148 13 18114179765829751412 17980427 23 16988567926749667961 1813 80 17313393326368790031 18222031 100 12107777541245990344 19377110 9 17703791440097876515 20511986 3 17774422928451103614 20739085 24 18196117489296873621 21033648 29 18261116231949150773 21033650 10 15625404405353082888 21623969 137 18334861636254202242 21859007 373 17389362845397992333 22182313 1 18188481368468174550 23557571 272 17458897146191529660 23559900 14 18269549447516910638 2838139 119 15841545328011505624 3380486 145 18408041836244023269 341906 21 15338838616664980851 34797466 226 14189292737652400928 34934 24 18342164566589661494 3633792 109 18201145556545615765 3680242 22 18412541007986893618 392239 28 18271517685078530576 460360 51 18267317442758943573 465052 167 17676203577187368512 474 4 18272364321911356432 5104073 3 18264208023933187267 57527293 21 17096104566197519845 59755656 215 18411135802119957414 602551 16 16298394581877780866 7495541 125 16226054422347565630 > 552.75 12.51 2.4 1.83 2.64 0.95 -1 -1.87 -5.59 1.81 0.37 -2.16 -0.25 0.88 > 1185.15 > 303 > 2 5 10 $$$$