56819315 -OEChem-04252411373D 46 49 0 0 0 0 0 0 0999 V2000 -3.6461 0.4199 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 -2.9945 -1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7588 -0.8331 2.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -1.5684 0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -1.3510 0.9897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 -0.3445 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 0.4828 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 -1.6211 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -0.3602 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 -2.4153 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 -1.9723 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -1.1151 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8682 0.6574 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 -0.1413 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 0.7036 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 0.4812 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -0.6155 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9499 1.3460 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 0.2104 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 1.7346 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6354 1.2799 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1942 1.5877 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2750 0.4520 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 2.5315 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0007 2.3047 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3567 1.1407 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 -0.6464 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 0.8801 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 1.3554 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -2.2393 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -1.3580 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.2413 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -0.6874 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -2.7807 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -3.2899 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 0.0434 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -2.1092 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 1.7095 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 -0.3270 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 1.9285 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 1.1203 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2581 2.1258 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1802 0.1040 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 3.3311 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 2.9282 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3256 1.3292 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 56819315 > 0.8 > 1 51 83 37 80 66 30 59 18 78 69 14 45 82 25 76 40 8 55 81 35 70 10 6 61 74 67 23 20 75 79 32 43 12 57 63 54 22 53 71 33 31 62 72 65 41 68 9 34 15 7 84 44 48 58 3 50 77 47 24 21 73 28 64 60 38 42 49 13 29 26 27 52 46 11 17 36 19 4 56 39 16 2 5 > 35 1 -0.36 10 0.3 11 0.62 12 0.12 13 0.08 14 -0.18 15 0.03 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.54 6 0.28 9 0.3 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 6 13 18 19 22 23 26 rings 6 15 16 20 21 24 25 rings 6 4 6 7 8 9 10 rings 6 5 12 14 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0362FE7300000001 > 79.95 > 40.623 > 10 15 17167866387101787709 10319926 262 14779260878834168279 10498660 4 18131075986852017906 10554248 39 17414991354262794477 10906281 52 18341901796448738715 11724838 91 18113899398690917559 12107183 9 18261377920328585994 12760667 363 9511466619563618869 13862211 1 7997967973267101193 14251764 75 18044105776536634068 14347332 77 9439413419108728331 14840074 17 18334018306441062781 15183329 4 17917992780889151217 15188451 53 13406794445790893709 15348495 7 16298395686101464265 15475509 35 15141226686746259056 15475509 8 14692299426283167467 15519825 34 15792584122291971617 15840311 113 18196947578555021829 17980427 23 18114743853554205919 18222031 100 11314314927484730687 20157964 124 18187362116922883042 21033648 29 18129089190894578320 21304303 94 13039184810386699220 21781055 127 17917154901615525890 21792934 111 16298385718141708149 221357 26 13110969721129757232 22149856 69 18200609008167808163 2215653 11 12175617365714454405 23081809 10 17988918938933570087 23559900 14 18201440234178720734 2748736 6 18413386527812075049 312425 54 15068617146282065433 3472631 163 18342742961335163068 34797466 226 15410603809782772315 3680242 22 18334573525500466368 397830 11 17313115180535026715 4340502 62 16877663461161442545 465052 167 8214135278959946577 5104073 3 17967531311005159442 53794403 172 17987228022403597737 543368 44 18273497871519158021 5951187 136 17988365970442518096 59682541 52 16128106563596579804 7970288 3 8502376607031038273 86090 222 14996842070681137482 960060 61 11671772776023976747 > 507.5 19.21 2.55 1.46 20.46 0.7 0.38 -14.85 2.48 -2.26 -0.55 -1.12 -0.12 -2.37 > 1107.549 > 272.5 > 2 5 10 $$$$