67501671 -OEChem-04252408253D 56 59 0 0 0 0 0 0 0999 V2000 -6.9767 0.3721 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 4.5102 -0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -5.6029 0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 1.0853 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 2.3931 -0.4487 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 -1.8151 -0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 0.1665 0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 4.1981 1.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 2.0869 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 -0.3104 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6042 1.6968 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0116 -0.5724 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 1.4125 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 2.3561 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 0.7950 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 2.0651 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 2.6824 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 1.1213 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 1.6584 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 2.2901 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 0.2815 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -0.4125 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 1.5062 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -2.7730 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 3.7263 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 -3.9134 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -2.5839 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -4.8644 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -3.5349 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -4.6750 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -5.3462 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9929 3.0806 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 2.1337 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7232 -0.4797 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -1.0217 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5446 1.7600 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 2.3764 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3657 -1.5731 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 -0.5230 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 2.8458 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 0.0703 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 3.4161 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 0.6441 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 3.3368 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 -0.2184 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5789 1.9407 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 -2.2213 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -4.0708 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -1.7193 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -5.7505 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -3.3277 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 3.5747 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 5.1905 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -6.1843 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -4.4410 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -5.3204 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 25 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 44 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 6 47 1 0 0 0 0 7 22 2 0 0 0 0 7 23 1 0 0 0 0 8 25 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 67501671 > 1 > 2 17 37 27 8 34 32 23 49 11 40 26 22 46 51 45 39 18 7 35 4 50 31 15 9 41 43 36 16 10 21 47 24 48 1 12 13 42 20 3 44 30 33 14 28 25 5 19 6 38 29 > 45 1 -0.56 10 0.37 11 0.28 12 0.28 13 0.1 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.09 21 -0.15 22 0.41 23 0.16 24 0.1 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.37 53 0.37 6 -0.6 7 -0.62 8 -0.8 9 0.37 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 1 8 donor 3 6 7 22 cation 6 1 4 9 10 11 12 rings 6 13 14 15 16 17 18 rings 6 24 26 27 28 29 30 rings 6 7 19 20 21 22 23 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 0405FE6700000002 > 144.9484 > 65.972 > 10316853 100 18409453587467213822 10816530 23 18123188175886125160 11014199 57 17476360504939756346 114674 6 18337112237730053878 12107183 9 17551805720410887193 12788726 201 16892591818516482388 13150687 139 17897756278454672500 13533116 47 18342459206037286225 1361 2 18410013196046985107 13692114 37 18269543009044104482 13785724 45 17696201300777500437 138480 1 17978509737303516742 14068700 686 18261109677856288653 14294032 229 17617107240682225000 14863182 85 18335708200257382820 15110567 62 18337393725507192463 15320467 1 18337954463895724455 15400415 2 18338797918195136329 15419008 42 17826208732757320933 15483637 11 18122063371032333859 15721738 15 16601509837820732295 15927050 60 18268148841206234966 16728300 4 17389914809753063178 16993438 75 17975134554402624611 19319366 153 18201429302842919188 19427546 62 18338516473014073980 19930381 70 18120936101025181339 20028762 73 18343298163267958470 20764821 26 16896517092044312911 21133410 171 16383633929502888795 21133410 38 18200323233887356635 21197605 99 18337959016481950035 23559900 14 18192987124195838441 23845131 108 18197487639963240312 239999 70 18202289078318437932 3882209 13 16963473506554856211 437795 96 18261689168029382651 463206 1 18410294683855850151 5309563 4 17836085567872589622 5776283 40 18338253591277829582 613672 6 17472956429461190343 6433294 58 18265895757387283999 653340 110 17691683806836001192 86090 222 18189066317054584099 9777508 108 17909260631187058696 > 595.45 12.13 8.44 0.99 22.45 10.71 0.05 -7.8 0.58 -8.32 0.62 -0.22 -0.03 1.96 > 1287.188 > 324.2 > 2 5 10 $$$$