6675 -OEChem-03292401053D 80 83 0 1 0 0 0 0 0999 V2000 -6.6381 2.6058 -0.0939 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -0.9040 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 2.2590 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 3.1997 -2.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 -1.9982 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3042 3.4949 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 3.1419 -1.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2333 2.3988 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 -0.2685 -0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -1.6430 0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1620 -0.2810 0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6583 -0.1683 1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4856 -0.3600 -0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0375 -0.2580 0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7527 -1.4308 0.1469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5446 -1.8155 -1.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0662 -1.6458 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 1.1123 0.8601 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1505 -0.1064 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 1.1569 1.9305 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1359 -0.7594 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 1.3444 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8794 -0.3682 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -2.8553 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -2.6677 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2479 2.3089 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -1.4123 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 0.8185 -2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 2.1173 -1.3673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0724 -2.4914 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -3.0242 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -1.3852 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -1.2767 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2635 0.0563 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5137 1.1053 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 0.5081 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -0.9666 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 0.4724 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -0.6785 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.8193 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -1.6334 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -2.5297 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4048 1.0878 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.9488 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 -0.6081 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 1.1678 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -1.4776 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -0.0051 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 2.3529 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 0.6497 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 -0.4427 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -1.2946 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -3.8010 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -2.8970 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -2.8517 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -3.5292 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 2.4950 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 3.2281 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 -1.4679 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 -2.3854 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 -1.2877 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 0.6854 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 0.8711 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 2.1137 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -1.0916 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 -2.3262 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -3.4403 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 3.0679 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -3.7324 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 -3.5240 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -2.1490 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 4.0200 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.4089 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -1.5791 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 0.2783 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 0.4123 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8227 -0.8552 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5806 1.3470 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1992 0.7470 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 3.2468 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 35 1 0 0 0 0 2 16 1 0 0 0 0 2 65 1 0 0 0 0 3 20 1 0 0 0 0 3 68 1 0 0 0 0 4 29 1 0 0 0 0 4 72 1 0 0 0 0 5 33 2 0 0 0 0 6 80 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 75 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M END > 6675 > 1 > 3 10 61 16 19 14 76 11 64 50 42 20 33 47 38 25 63 74 2 66 77 30 56 69 58 6 48 36 17 26 13 27 54 21 29 79 71 32 23 41 18 35 8 28 52 51 39 34 80 43 65 68 78 57 40 49 15 72 22 55 31 9 4 53 75 46 12 62 73 67 37 7 5 1 45 60 24 44 59 70 > 21 1 1.38 16 0.28 2 -0.68 20 0.28 29 0.28 3 -0.68 32 0.06 33 0.57 34 0.3 35 0.11 4 -0.68 5 -0.57 6 -0.68 65 0.4 68 0.4 7 -0.65 72 0.4 75 0.37 8 -0.65 80 0.5 9 -0.73 > 10.2 > 17 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 4 1 6 7 8 anion 5 10 11 15 19 21 rings 6 10 11 12 13 16 17 rings 6 12 13 14 18 20 22 rings 6 14 18 23 26 28 29 rings > 35 > 11 > 0 > 0 > 0 > 0 > 1 > 2 > 00001A1300000003 > 106.844 > 86.45 > 10190206 1 17918004870552040448 10554248 39 18340194233163376358 11475781 23 17917421038863095816 1200032 147 17603591863580233900 12717326 120 8790610342538369840 13782708 43 10087649186466268503 13944108 23 17768811962508251801 14347329 18 18270950281502343611 14664723 55 18339930303871757285 15082195 135 18272660064701287976 15183329 4 17060342941782503547 15475509 35 10159431885976377676 15510800 12 10159396770746070373 15840311 113 17894628158345107391 16728433 281 18271254845638727209 16992727 255 18413673499919702345 16994733 274 18186801430274919056 20691028 202 18408881828736172757 20715895 44 18060132163190476506 21033648 29 18337663243258249066 21424621 283 18187085048936397019 21792965 106 18272083903170320504 21859007 373 18129928036039908672 22122407 14 17750243671340292541 22149856 69 12901815070033280799 23559900 14 16772119262054538010 23569914 152 17056979363550143470 255183 313 14490193838779282531 2838139 119 18201426000582800183 3418910 222 18042413607277696381 3918712 181 18333444357371931981 4058900 60 18411422782913146635 4093350 32 17458341962209047730 4144715 1 18188217610095202115 4173938 188 16443633497994411131 5718773 13 9799687091768600893 6328613 192 18333733550145689333 9962374 69 12463579465793409244 9980921 221 17774460320685231937 > 678.07 20.99 3.82 1.95 30.63 1.59 0.16 19.29 5.52 4.01 0.68 -2.63 0.58 -1.08 > 1397.667 > 392.4 > 2 5 10 $$$$