10668061 -OEChem-04232402563D 48 52 0 0 0 0 0 0 0999 V2000 -6.5776 1.4473 0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7154 2.4229 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -2.0390 -0.5428 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 -0.4832 0.9474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 -1.8812 -1.8848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -1.5687 1.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 0.0900 -1.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 0.0932 1.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 -0.9520 3.2113 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 -2.6837 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -1.7436 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -1.5441 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -1.0382 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -0.9571 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 -0.4763 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 -1.2631 -2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 -0.0534 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 -1.0265 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 0.4208 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 1.2604 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 -0.5526 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7224 1.0988 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3639 2.0959 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 0.2829 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 1.6073 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2314 1.4642 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4802 2.0771 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 2.0423 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0235 1.8594 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -3.2274 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 -3.4381 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 -2.3388 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -1.0333 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -1.6627 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -0.3438 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 -1.0166 -3.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 1.6495 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 -1.5833 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 3.1264 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8879 -0.1611 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -1.3220 3.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 -0.5283 3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 1.3141 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1734 2.4921 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4235 2.3805 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 2.6472 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2646 1.5530 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1576 1.0447 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 16 2 0 0 0 0 6 12 1 0 0 0 0 6 18 2 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 9 18 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 10668061 > 0.8 > 2 36 37 10 60 45 73 34 57 68 35 29 69 17 66 48 43 54 52 23 26 38 74 41 76 53 22 25 72 67 77 55 33 71 58 65 13 16 50 42 9 19 70 64 20 61 5 75 21 47 62 63 6 11 39 15 44 12 51 46 56 78 32 24 27 31 8 79 7 3 49 14 1 59 4 30 18 40 28 > 37 1 -0.28 10 0.26 12 -0.03 14 0.14 15 0.19 16 0.14 17 -0.14 18 0.51 19 0.52 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.01 29 0.28 3 0.31 36 0.15 37 0.15 38 0.15 39 0.15 4 0.56 40 0.15 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 5 -0.71 6 -0.58 7 -0.57 8 -0.71 9 -0.85 > 6 > 11 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 9 donor 3 7 8 19 cation 4 4 6 9 18 cation 5 1 22 26 27 28 rings 5 3 5 12 13 16 rings 5 4 7 8 15 19 rings 6 17 20 21 23 24 25 rings 6 4 6 12 13 15 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00A2C81D00000002 > 64.4998 > 56.083 > 10006869 2 18337100160656278236 10319926 262 17095252431738106626 117089 54 11814167271986085709 12035758 1 16660366961343087023 12633257 1 16443069434573801886 12838862 33 18272356586818253048 13540713 5 15696048968368643287 13668630 136 10231757782136297836 13673619 4 10879988051962527555 13911987 19 17275103912691358031 14359421 15 12103575173261277324 14556957 393 16845301518426534705 14705955 166 17313377886088760757 14767858 380 16487253245043222751 14931854 50 16773803597518818056 15183329 4 17060340721189342616 15350500 55 18333729104802271220 15475509 35 11242265064282181237 15510800 12 10519700133022644436 15705408 1 15767484368149062513 1577012 14 18343576361432477286 16994733 274 18340199696978500001 17134984 74 12031786955614238356 17492 54 17418373584282424971 1768 4 18341338838258960497 18335252 114 18201717311050020964 18643901 69 11959733776448898281 19246450 95 13696135268704804285 19301679 30 12685363016260800898 20511986 3 17774996943247919386 20554085 129 17458347395194451451 20691028 202 18192991737465916468 21033648 29 17967540081718799818 21267235 1 8142087572390304140 21298829 104 18273500056661025384 21307412 95 12751228234200390901 21344244 181 11743825976416116749 21403212 168 17167857556975899445 21641784 216 16629964305452393425 22122407 14 18339933627368836152 23522609 53 16557642824434495691 23559900 14 17387432150298512783 24771293 8 17967813838871038061 249057 25 16916230940514729258 2838139 119 18339919329691797917 306946 40 17458614572858700101 312425 54 16950280724304387914 3472631 163 18131350821519353526 3633792 109 17632021853723757518 397830 11 18260559917926378667 406291 66 8214147352292993772 4066623 53 16343697721529192888 5104073 3 15503242100681167743 5283384 27 18411134731797498205 5372103 7 18343300340816611461 54039377 194 10881394323619637280 5718773 13 9583528611822462556 57527293 21 15719683168608091558 58902169 19 17774995769867384132 6009941 240 18040718104012333888 6058803 2 15766988341790483951 6327066 14 18272368698414576630 > 550.2 23.86 2.69 1.69 13.16 0.2 0.72 27.21 -0.4 1.36 -0.06 -2.15 -0.78 1.78 > 1225.245 > 295.2 > 2 5 10 $$$$