193735 -OEChem-09042100303D 62 63 0 1 0 0 0 0 0999 V2000 4.6718 1.6578 -1.9946 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 3.2350 0.0737 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 0.0420 0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -2.7022 3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -0.0858 3.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 1.4384 -0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 2.0004 -1.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 0.1635 -2.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 2.6694 -2.9891 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -4.1049 -0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 2.8150 -0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 3.6182 1.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.9598 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 0.3317 -1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 1.8561 -0.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 4.2860 -1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 3.6558 0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 -2.0895 0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 -3.2841 -1.5618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -2.3399 1.2288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 -4.7481 -2.6264 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 -1.2171 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 -1.7877 1.9862 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3632 -0.5202 2.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4307 -1.2336 1.3479 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0426 0.4729 1.3691 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1001 0.4994 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 -2.5969 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -2.5288 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -3.3301 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -4.0640 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -1.7255 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 1.8843 0.1036 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7081 2.3576 0.8665 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5117 -0.6420 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 0.5007 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 2.5566 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -2.2852 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -0.6440 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -1.0500 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 1.4860 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 0.7901 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 -0.4827 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -2.9163 3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 0.7511 3.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 -2.2662 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 -2.4299 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -1.6926 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 1.8512 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 1.6739 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -4.7409 -3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -5.2768 -3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 2.2677 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 0.0452 -3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 -0.2903 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2973 -1.3878 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 1.6278 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 3.3406 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1111 2.5496 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 4.2364 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 1.7231 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 4.6538 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 44 1 0 0 0 0 5 24 1 0 0 0 0 5 45 1 0 0 0 0 6 27 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 10 31 2 0 0 0 0 11 33 1 0 0 0 0 11 59 1 0 0 0 0 12 34 1 0 0 0 0 12 60 1 0 0 0 0 13 37 1 0 0 0 0 14 36 2 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 29 2 0 0 0 0 19 30 1 0 0 0 0 20 28 1 0 0 0 0 20 32 1 0 0 0 0 20 47 1 0 0 0 0 21 31 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 32 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 30 2 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 33 49 1 0 0 0 0 34 37 1 0 0 0 0 34 50 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 37 57 1 0 0 0 0 37 58 1 0 0 0 0 M END > 193735 > 1.2 > 5 41 25 15 3 18 43 11 38 61 17 35 16 34 47 45 54 24 33 22 72 70 67 52 10 71 73 30 48 59 28 60 32 65 46 68 14 49 23 56 63 64 51 8 36 21 42 66 53 31 12 20 27 19 13 62 39 26 40 58 7 57 1 2 9 44 29 37 4 50 55 69 6 > 50 1 1.51 10 -0.57 11 -0.68 12 -0.68 13 -0.55 14 -0.57 15 -0.77 16 -0.77 17 -0.7 18 0.05 19 -0.57 2 1.51 20 -0.53 21 -0.8 22 -0.7 23 0.28 24 0.28 25 0.54 26 0.28 27 0.28 28 -0.07 29 0.04 3 -0.56 30 0.14 31 0.72 32 0.44 33 0.34 34 0.28 35 0.31 36 0.45 37 0.28 4 -0.68 44 0.4 45 0.4 46 0.15 47 0.4 48 0.06 5 -0.68 51 0.37 52 0.37 53 0.5 54 0.5 59 0.4 6 -0.55 60 0.4 61 0.5 62 0.5 7 -0.77 8 -0.77 9 -0.7 > 15 > 25 1 10 acceptor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 20 donor 1 21 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 18 19 29 cation 3 20 22 32 cation 4 1 7 8 9 anion 4 2 15 16 17 anion 5 18 19 28 29 30 rings 5 3 23 24 25 26 rings > 37 > 6 > 0 > 0 > 0 > 0 > 1 > 49 > 0002F4C700000005 > 10.0137 > 127 > 11513181 2 18200877279513185383 12788726 201 18192984048968190643 14114211 80 18129119869619360433 15297060 5 18129676200669787992 19319366 153 17894909646486028464 20764821 26 18197502826782248487 21223535 225 17970918980352304788 22113638 7 18338778096957228633 23559900 14 17909828739158377133 6287921 2 17839178511682969953 6608658 132 18265326386420695735 > 656.2 10.49 6.47 2.75 0.82 1.79 0.52 -8.51 -3.3 3.71 -2.86 -3.98 0.93 -3.44 > 1325.96 > 384.8 > 2 5 10 $$$$