54644049 -OEChem-04252401213D 62 65 0 1 0 0 0 0 0999 V2000 -0.0958 -0.6465 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -3.4600 -0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 0.1376 1.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4171 0.5652 0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -0.2282 -0.1238 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 -0.3834 -0.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 -0.0595 -0.5554 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -1.0251 0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -0.8665 1.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -0.2507 0.6587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6814 0.6561 -1.1061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9054 1.1674 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 -1.1742 0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2930 1.6663 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 0.6177 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -2.5835 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -0.3706 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -0.0318 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 0.2023 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3897 -0.1171 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 0.0987 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7644 0.2682 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1534 0.0426 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 0.3114 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1599 1.4628 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7115 -0.5489 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 0.1991 -1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2370 0.4678 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0728 0.4116 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5027 1.8403 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0542 -0.1717 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4499 1.0230 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9045 0.7794 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -0.6276 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 0.9687 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 1.8621 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 1.1720 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -1.2573 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 2.6349 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 1.8352 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 0.3477 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 1.6195 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -2.9360 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 -2.6346 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 -0.2860 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 -1.4049 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -0.1080 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -4.3505 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 0.7617 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 -0.2119 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 -0.1223 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 0.3670 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4461 2.1280 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4265 -1.4861 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1772 0.1546 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5925 0.6301 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8108 2.7717 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7920 -0.8082 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4953 1.3170 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9927 0.8798 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7030 -0.0811 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5231 1.7151 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 18 2 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 54644049 > 1 > 1 54 48 50 52 61 89 37 45 90 12 82 71 53 47 57 10 3 36 78 55 62 11 20 75 58 100 24 25 94 67 32 35 43 26 84 86 34 16 14 29 79 38 41 93 19 64 46 91 21 101 40 49 17 85 96 28 8 39 60 33 77 59 68 103 92 44 22 9 51 80 27 102 97 6 15 98 31 23 72 66 13 5 7 18 99 81 83 70 88 73 69 74 2 87 65 30 63 42 4 76 56 95 > 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341CD5100000001 > 85.3759 > 55.877 > 10165383 225 18413669110526409670 10299344 5 17095243623118495025 10580692 12 16200436858109115728 106641 1 16660363683850425559 10670039 82 14476966654147786171 10674148 151 17894348895503374921 11408170 108 13407065973702793704 11409948 35 16773242782296226894 12089408 11 17095524002456454607 12144603 126 17240202136048431137 12522641 33 16773800290373051446 12664476 115 16702299044660131400 13383668 1 8358274635556041856 14150022 121 18114178585052206973 14251764 46 13912323486203276361 15061470 23 18040433287044839941 15247644 1 11674878883404023744 15274700 256 17167578289407170332 15347591 1 16227433072178814621 15510794 2 18411422799591537455 15773216 30 18200036123407438022 16087824 20 18410292489032739601 16728433 110 13767931234366960119 18335252 98 17313099740270223378 21057603 130 13334741258384397227 21362267 20 14851611011606097569 21362267 313 17968934171967521312 232437 2 15430035461062738913 3092352 35 16950281814682619098 3178227 256 18334011700569818768 335507 130 15719390637615141718 5028188 123 17917987321368026607 54039377 194 8502652606636090051 67123 10 15936410043813986709 9663363 56 18342737420595469665 > 630.74 41.56 1.63 1.22 1.64 1.17 0 -14.87 -7.32 -1.57 0.18 1.59 -0.06 1.21 > 1340.463 > 349.4 > 2 5 10 $$$$