60192509 -OEChem-04262405523D 62 66 0 1 0 0 0 0 0999 V2000 7.6513 1.5768 0.5025 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 3.1691 1.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 0.9567 1.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -6.5897 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 2.0722 -0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 1.6183 -0.3654 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2361 2.2502 -0.4869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 3.0444 0.0222 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3528 1.8322 0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6918 2.8588 0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8025 3.2560 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 2.9482 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 0.5109 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 0.4621 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 2.8694 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -0.6834 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 1.6998 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 1.5742 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -0.8020 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -1.9129 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 -1.9718 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -3.1220 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 2.0779 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 -4.3380 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -3.0713 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 2.7101 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 1.2763 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -5.5033 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -4.2365 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -5.4525 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9228 2.5406 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 1.1066 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3435 1.7388 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -6.4662 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 3.9266 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 1.8350 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 3.7069 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 4.2715 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 2.5624 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 3.8703 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 2.4517 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 3.6516 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8512 1.9092 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 -0.6393 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9913 2.5783 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1753 0.9983 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6338 1.1365 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 -0.9075 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 -2.8982 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6346 3.1792 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 2.8366 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -4.4212 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -2.1534 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 3.3377 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 0.7526 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -6.4469 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -4.1274 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 3.0327 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 0.4828 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -7.4658 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -5.8291 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 -6.1323 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 15 1 0 0 0 0 2 50 1 0 0 0 0 3 17 2 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 2 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 60192509 > 1 > 1 13 4 3 11 12 5 15 9 6 7 14 10 2 8 > 43 1 -0.19 10 0.37 12 0.3 13 -0.14 14 0.1 15 0.28 16 -0.15 17 0.69 18 0.37 19 -0.15 2 -0.68 21 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.19 34 0.28 4 -0.36 44 0.15 48 0.15 49 0.15 5 -0.66 50 0.4 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.84 7 -0.55 9 0.44 > 7 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 5 5 8 9 11 12 rings 6 13 14 16 19 20 21 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings 6 6 8 9 10 13 14 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 039676FD00000001 > 128.3439 > 56.055 > 10290309 65 18265332794475471596 10483366 6 18122609811959742463 10622 236 17754724254965300336 10940486 97 18044940318546447556 11014199 57 17400639819331416406 11227688 84 16757184783785812236 11285246 1 17403412723169271615 12660671 118 17680965436797201195 13540713 5 17842831132878001153 138480 1 17618220611509276558 13974486 27 17621599411939860070 14251757 5 18194118749130368048 14363568 33 17834122939685230475 14444916 359 18339095791293030100 14725015 67 18052813938951450831 14790565 3 18410857620576248872 14844126 61 18119810458916363442 14866123 147 18123192570064832123 15250474 111 18189044460683394056 15297060 5 18342738532954894809 15320294 125 18115289199011446058 15320467 1 18121779697786676702 15400415 2 18410572886194731220 15439362 3 18120650233041310269 15448158 6 16895679259999678527 15927050 60 18342460301279904863 16090146 7 18339940302223332577 16719943 64 18338513148508342270 17974551 9 15830937217708456598 19301676 85 17545874297186568862 19311894 1 17833265694642411890 19958102 18 18409724063307161852 20609170 109 16105503057093326488 20771845 165 17898559879114884125 20775530 9 17331403584709393142 21133410 171 17042264926861719794 21796203 349 17188730474895118787 23516275 137 18119833330076248760 3383291 50 18194958767419078523 3882209 13 16614446159026070310 4017518 198 18409727348999048942 4394409 98 18189040044818379941 44880168 125 17054460705451737238 4616759 239 17985536987296407000 463206 1 17398672788576537802 49967989 163 18049739696155982852 5171179 24 17687178691333478477 5265222 85 18338514247946818484 613672 6 17188667180152052314 6201320 77 16264673703538443564 6669772 16 18340205185192018829 6700243 42 17477528590405459692 9961470 85 18411696578756986854 9981440 41 18408325505659086259 > 659.88 11.96 9.77 1.13 19.68 23.64 -0.17 -15.62 -1.44 0.05 -0.05 -0.47 -1.21 -1.31 > 1447.835 > 358.8 > 2 5 10 $$$$