44565047 -OEChem-05032416353D 53 57 0 0 0 0 0 0 0999 V2000 6.2296 -3.5074 0.1569 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9227 -1.1485 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -1.2587 0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 3.6230 -0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 0.4630 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 -0.2009 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9849 -0.3111 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 -0.3774 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5052 -0.4840 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 0.6172 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 -0.5235 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 1.8916 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -0.3367 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3707 -1.3564 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 0.9280 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 2.0633 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.7321 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -0.6223 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 1.7139 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -1.3715 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 2.6759 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 1.7054 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -1.1713 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 -2.2935 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -1.8928 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 -3.0151 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 3.5997 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 2.6727 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -2.8147 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9219 1.4667 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 0.4077 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 -1.1835 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5182 -1.3028 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 0.2190 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9946 0.6072 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8138 -0.9039 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8077 -1.0886 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 0.4953 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -1.5240 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0382 2.7749 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6775 -1.8965 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9251 -0.4119 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6750 -1.9737 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 3.0645 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 -2.2600 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 2.7147 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 0.9810 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -0.4632 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -2.4604 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5061 -1.7383 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 -3.7322 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 4.3698 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9297 2.7108 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 3 45 1 0 0 0 0 4 27 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 12 16 2 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 22 28 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 44565047 > 0.8 > 1 7 8 3 4 5 2 6 11 9 10 > 38 1 -0.19 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.27 16 -0.15 17 -0.05 18 -0.2 19 0.05 2 -0.81 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.16 29 0.19 3 0.03 39 0.15 4 -0.62 40 0.15 44 0.15 45 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 8 0.27 9 0.27 > 4.2 > 9 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 5 3 13 15 17 18 rings 6 10 11 12 13 15 16 rings 6 2 5 6 7 8 9 rings 6 20 23 24 25 26 29 rings 6 4 19 21 22 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A8023700000001 > 70.9151 > 45.765 > 10050765 1 18409729526400540997 10165383 225 18264773345231769428 10411042 1 18266741282155896338 11135926 11 18196076953306123661 11445158 3 18340480089100953902 11475781 23 16878483697748315301 11963148 33 18191301800388225939 12107183 9 17984433940825753689 12166972 35 18201436939647933522 12236239 1 17988931106987239745 12616971 3 18201996630106259775 12730499 353 18339087110689520529 13009979 54 17916310433398240704 13140716 1 18409168848062501635 13383665 225 17894642443923844837 13383668 362 18269539702251992826 13533116 47 18410856581404945529 1361 4 18265331897449883207 13782708 43 18040434369951422843 13955234 65 18412542150068548568 14114211 68 18118420646555854532 14790565 3 17472706200355889557 14955137 171 18198622138588989172 15064981 113 14201938152792152595 15081414 286 18261393394800419229 15250474 111 17845642764045106167 1577012 14 18059582417084315817 15927050 60 18125442162592043790 16112460 7 18341620343205548619 16991971 28 18270692965738388998 17492 89 18339924801084422236 17844677 252 18335703811043593933 1813 80 18268712702193642294 19377110 9 17917711322944252985 19841028 212 18336828684886426003 20028762 73 18343019965520762191 20554085 129 18057595672308658256 20771845 171 17896044397814364772 20771845 65 18201717311313817362 21033648 29 17414689013654321922 21049683 271 18335147475540483276 21267235 1 18339362967912486951 21344244 78 18130498657179590616 21792934 111 18342448219964260193 22311459 1 18265615570685036389 23081809 10 18131354129313999425 23522609 53 18050603722447090461 23559900 14 18337944606459886017 249057 25 17846224332802392697 249999 5 18410853309056798848 25147074 1 18272380736823188057 255183 451 18340212890811727782 27425 322 15142103156696560692 3411729 13 18261390117956240792 34797466 226 16950565532302430893 350125 39 18336829701775420132 4073 2 18116155661413545051 5104073 3 18410019819203197217 513532 50 14129063634055836254 5385378 56 18341048627202972024 54076057 127 18339935916628524715 5912855 24 18055346092592242279 59755656 215 18334580178821786316 6004065 56 18336825308604268290 70251023 43 18336547114301368811 9831232 110 18271249305542034407 9962374 69 18411972581254493399 > 574.59 17.44 4.02 1.12 32.3 0.99 0 -10.37 -0.45 -10.36 0.05 0.14 -0.02 -0.26 > 1278.746 > 308.6 > 2 5 10 $$$$