31703 -OEChem-09272321013D 68 72 0 1 0 0 0 0 0999 V2000 2.0740 1.0066 -0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 1.6508 -0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -1.3652 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 3.8110 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 1.6386 -1.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -3.3821 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -3.1472 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 -5.0617 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 2.0022 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.8543 1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 2.5221 -0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 4.5645 1.9711 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 0.0585 -1.1691 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6363 -2.0367 -0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6414 -1.0601 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 -2.6820 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -0.4430 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 -1.7139 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 2.0178 -0.8265 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6963 3.3367 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 3.2687 1.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8397 2.8189 1.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8949 1.5046 0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8554 0.4001 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 -3.1074 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -2.1281 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 -0.0182 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -1.2832 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.0525 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -4.1223 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 0.8870 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 -1.7429 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 0.4269 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 -0.8424 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 1.2717 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 -1.2675 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9775 0.8442 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1362 -0.4226 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 3.5973 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.5128 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -1.6100 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -0.6387 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -3.1375 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -3.4710 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 2.2096 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 3.5626 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 4.1454 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 2.5354 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 2.6903 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 0.7187 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 -1.8973 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 0.0691 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 1.7280 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 0.9770 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 4.8678 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 5.2687 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 -4.6756 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -3.6319 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 3.6195 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.9442 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -3.9798 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -2.2504 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -4.5844 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8431 1.4929 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1186 -0.7531 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2810 3.8323 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 4.4757 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 3.3596 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 22 1 0 0 0 0 4 59 1 0 0 0 0 5 24 1 0 0 0 0 5 60 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 25 2 0 0 0 0 8 30 1 0 0 0 0 8 63 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 35 1 0 0 0 0 11 39 1 0 0 0 0 12 21 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > 31703 > 1 > 1 11 6 3 12 8 10 5 7 9 4 2 > 46 1 -0.56 10 -0.57 11 -0.36 12 -0.99 13 0.42 14 0.34 16 0.14 17 -0.14 18 -0.14 19 0.56 2 -0.56 21 0.27 22 0.28 23 0.28 24 0.08 25 0.45 26 0.08 27 0.09 28 0.09 3 -0.68 30 0.34 31 0.4 32 0.4 33 0.09 34 0.09 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.68 5 -0.53 51 0.4 55 0.36 56 0.36 59 0.4 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.4 64 0.15 65 0.15 7 -0.57 8 -0.68 9 -0.57 > 7 > 21 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 13 14 15 16 17 18 rings 6 17 18 24 26 27 28 rings 6 2 19 20 21 22 23 rings 6 27 28 31 32 33 34 rings 6 33 34 35 36 37 38 rings > 39 > 6 > 0 > 0 > 0 > 0 > 1 > 81 > 00007BD700000001 > 124.645 > 106.712 > 10050765 1 18410855473657363095 10319926 262 18262795306200423392 10439779 11 18411976949557707664 1100329 8 17763745387036531444 11456790 92 17973171621383136569 11578080 2 18270965755842483259 12128747 34 18408325458350992933 12166972 35 18200310996675737043 12422481 6 18115023142239243368 12741549 16 17843391887575510538 12788726 201 17762631594906455182 12857493 111 17476643079323386086 12925494 130 18410569553537428025 131258 43 17486514611488440878 13140716 1 18261675857592733711 13383668 362 18333729143647212610 13540713 4 18114169792852491197 13757389 114 17183923891469300604 14068700 686 18051980517068472779 14790565 3 17902242435460652652 14955137 171 18124030135520716510 15351339 4 18340764836938306273 15927050 60 18268429208145122022 16112460 7 18198353853368005873 21033648 29 17983848163158415008 21792934 111 18187087235707480297 22149856 69 18189922897770344739 22182313 1 17894899724895368527 22311459 1 18192155008768408789 22889206 1 18334007277403176170 23559900 14 18339075986961646259 244849 19 17968680283492199259 249999 5 18411699894249693006 3178227 256 18412258463811570608 3411729 13 18409166640934159586 350125 39 18188217489941184087 4073 2 18187374254474302195 4093350 32 17632025173301142663 4144715 1 18261682497533195275 4340502 62 18410295843127560125 5104073 3 18262245430717911777 5109719 28 18196665204890851457 5265222 85 17975988871365112788 5385378 56 18411699911382122056 59755656 215 18409733971680461084 6086070 43 18198633137768203671 6697151 62 18049979130964112863 6703917 75 18120108418685334348 9896288 288 17615119319637915786 > 733.06 16.36 5.82 1.19 14.46 0.61 0.05 -6.73 3.04 -9.19 1.91 -0.67 -0.39 2.61 > 1621.742 > 385.7 > 2 5 10 $$$$