2733768 -OEChem-04262408473D 79 82 0 1 0 0 0 0 0999 V2000 -6.5595 -2.6119 -0.0547 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 0.6633 1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -3.5125 1.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 2.0172 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2375 -3.4312 -1.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9873 -3.2142 1.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 -2.3967 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 0.2060 0.9727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 1.6092 -0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2508 0.2796 -0.9266 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7438 0.1752 -1.2632 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5714 0.2884 0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1192 0.1443 -0.2023 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6518 1.3990 -0.1112 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6562 1.6938 1.1043 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1769 1.5511 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 -1.1904 -0.9739 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2332 0.1716 -2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -1.1300 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 0.8029 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -1.3098 -2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 0.1308 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 2.8687 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 2.6221 0.2632 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2017 -2.4408 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6579 1.3379 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 -1.1034 1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 -2.3763 1.1979 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9656 2.4747 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 2.8968 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 1.3309 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1453 1.2490 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1656 -0.1036 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4280 -1.0917 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 -0.5555 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 0.9965 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -0.5644 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 0.6067 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 2.6497 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 1.5042 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 2.4529 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4499 -1.1928 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 0.7200 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -0.8684 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -1.9865 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -1.1396 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.0473 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 1.5625 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 -2.2846 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 -0.5622 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 0.1683 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 1.0312 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 3.7842 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 2.9133 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 2.9273 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 3.5122 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 -3.3381 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -2.5961 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 1.4833 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 2.2763 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7129 1.1870 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -1.0622 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -1.1251 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0865 -2.4212 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.7701 2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 2.3685 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 3.4143 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 1.9866 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.3887 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 3.5846 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 1.4656 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 0.3639 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 -4.3057 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2059 -0.3784 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4954 -0.5104 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7206 0.8225 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1170 -0.6821 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4965 -1.3252 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9703 -3.1353 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 34 1 0 0 0 0 2 15 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 73 1 0 0 0 0 4 32 2 0 0 0 0 5 79 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 35 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 16 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M END > 2733768 > 1 > 4 79 48 45 14 55 75 26 85 71 41 51 6 52 67 78 21 70 35 36 5 69 25 62 54 49 77 64 68 82 34 87 66 15 30 65 32 23 10 42 86 40 76 19 74 11 73 56 18 44 24 27 63 2 61 28 37 16 60 80 81 29 3 9 43 39 72 13 59 38 20 50 7 47 33 58 1 31 22 8 17 57 53 12 46 84 83 > 18 1 1.38 15 0.28 2 -0.68 28 0.28 3 -0.68 31 0.06 32 0.57 33 0.3 34 0.11 4 -0.57 5 -0.68 6 -0.65 65 0.4 7 -0.65 73 0.4 74 0.37 79 0.5 8 -0.73 > 10.2 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 1 5 6 7 anion 5 9 10 14 18 20 rings 6 11 12 13 17 19 21 rings 6 13 17 22 25 27 28 rings 6 9 10 11 12 15 16 rings > 34 > 10 > 0 > 0 > 0 > 0 > 1 > 2 > 0029B6C800000004 > 98.9793 > 76.304 > 10190206 1 12468637183908876870 10939801 23 18270964681973831286 11135609 12 18343020034202601245 11136131 41 17551218997797365489 11963148 33 18052253200726631047 12035758 1 17060327496948166792 12422481 6 17203613696538415805 1361 4 18410575059220790562 13782708 43 18341331111000728357 13944108 23 11244174895153962791 14068700 675 18408045095940052065 14211702 104 18413111671327090119 14347329 18 7997695251681686309 15183329 4 18408609171148472723 15352257 5 18343023298430266071 15475509 35 18336259038645850082 16992727 255 7997972375139308759 1979834 28 16988560148763932940 19958102 18 17167583786743386627 20028762 73 18413674616748693799 20691028 202 9367349219584997211 20775438 99 17751084827847493048 21424621 283 10952051160896745309 21781051 124 17846227635611313334 21792938 169 17676198058640125362 22122407 14 11959145563218702230 22149856 69 17417825988873938825 23522609 53 18120688818416087277 23569914 152 13264328430150470530 25222932 49 18408036312815879490 255183 313 16558743529825563061 2747138 104 17632302258879558560 2748736 6 9871750165937008779 2838139 119 11242256302744419961 397830 11 18202559592232692577 439807 62 18408041819201264891 5104073 3 18060416915253556065 5718773 13 18409728482975851315 59682541 52 14129058084773668808 6201320 221 17969759931424355467 9962374 69 17822290151057601330 9980921 52 17387392563600718826 > 663.36 21.1 3.82 1.94 29.12 1.92 -0.02 20.28 4.26 3.74 0.8 -2.49 0.55 -1.54 > 1365.413 > 385.1 > 2 5 10 $$$$