66539157 -OEChem-04262407203D 70 74 0 0 0 0 0 0 0999 V2000 -8.1939 0.3070 1.3860 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 0.6425 0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 2.4631 -0.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1205 1.1092 0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 0.2464 0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9442 -0.6714 -0.9874 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 -1.0930 0.4844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 -0.5018 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -0.1945 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 0.1340 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8346 -0.0862 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 1.0039 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2725 -0.2005 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.2893 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -1.1078 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6379 -0.1323 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3026 -0.6389 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 0.3760 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 -0.7355 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 0.8934 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 -0.8456 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 0.7832 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 -0.8225 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9713 -0.0359 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9791 -0.4628 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3405 -1.0634 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6701 -0.9702 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 -0.4749 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4058 -0.3721 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 3.6662 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9008 -0.0455 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1927 -1.0653 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9249 -1.0095 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 4.7456 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9615 -2.2179 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7901 0.1152 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3276 -2.1900 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1562 0.1431 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3857 -0.9806 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -0.2627 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -1.5794 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 0.8893 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 1.7099 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 -2.0416 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 -1.3438 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 1.5788 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4756 -1.5321 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 1.4213 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -1.5479 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2086 0.3593 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1102 -1.4619 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4585 -1.3029 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 -1.2956 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -0.8154 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0665 -0.1985 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5577 0.4611 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7084 -1.3005 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 3.9698 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 3.5195 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4485 -1.9916 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 4.4460 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 4.9110 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 5.6879 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5083 -3.1443 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2612 1.0459 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9156 -3.0950 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6109 1.0678 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5590 -1.2447 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8078 0.0129 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9335 -1.6851 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 42 1 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 60 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 14 18 2 0 0 0 0 15 23 2 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 34 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 37 1 0 0 0 0 35 64 1 0 0 0 0 36 38 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 66539157 > 1.2 > 3 14 23 28 16 22 5 32 41 40 17 18 38 29 43 6 30 9 42 25 13 34 27 10 33 26 37 11 36 31 24 20 19 8 39 21 7 35 1 4 15 12 2 > 54 1 -0.08 10 0.1 11 0.05 12 -0.15 13 0.33 14 0.08 15 -0.15 16 0.04 17 0.23 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.34 29 0.14 3 -0.36 30 0.28 31 0.57 32 0.12 33 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.57 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 6 -0.57 60 0.37 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.55 8 0.51 9 -0.14 > 11 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 5 1 6 13 16 17 rings 6 10 11 19 20 21 22 rings 6 16 17 24 25 26 27 rings 6 32 33 35 36 37 38 rings 6 9 12 14 15 18 23 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 03F74E9500000003 > 130.4179 > 60.984 > 10580692 12 18060702758781549586 10883706 142 15841550773307336603 12013929 2 18040152911631978299 12741549 16 15195565710304365851 14251764 46 18273495671578011171 14251920 1 17775004583114004819 15219723 13 17846218813986747470 15247644 1 18409730659976767987 15347591 1 18121781900376567995 15840311 113 17989200495356885096 15890870 6 15791448214483504138 16728433 110 17385726911427746164 20105231 36 18186799171502163178 21026386 74 18271525417002157704 21057603 11 11599711880249411244 21057603 43 18130785690936492240 21102433 48 18130785651000034798 232437 2 18201718452952451043 23528521 120 14418137331658470390 23581129 1 18409449184761816459 3092352 35 17988924474339689302 4874694 18 12031789184612645989 5028188 123 13190350083730303225 5381727 24 17060617802425071983 59521270 166 18409444758111381079 9663363 56 16660363679518652006 > 773.9 60.63 2.37 1.06 2.14 3.87 -0.02 -32.37 -3.92 6.51 -0.41 -2.02 -0.08 -2.04 > 1672.287 > 425.4 > 2 5 10 $$$$