70680282 -OEChem-04232416493D 78 80 0 1 0 0 0 0 0999 V2000 -2.1085 0.6971 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 0.6906 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 1.4730 -0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -0.1332 1.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 0.7743 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 3.4126 -0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 3.8160 -1.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -1.3627 -0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5754 -2.2206 -1.7252 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9702 -1.7407 0.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 -1.1657 0.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 -0.8457 2.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 3.5077 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 0.2080 3.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -0.6047 -2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -3.9506 0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 -0.0202 -2.4205 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 -2.6124 -0.6244 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 1.6327 0.7859 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1297 2.8897 0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1397 2.5886 -0.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5300 0.9891 1.6067 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1620 1.8521 0.1624 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2619 0.7875 0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4957 0.4073 -0.0257 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9084 -0.6034 -1.1013 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3826 -0.6297 -0.4991 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3426 -1.0931 -0.8787 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5987 1.5261 -0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5957 -1.3644 0.0794 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5749 -1.5102 0.5752 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0876 -0.4209 1.5341 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8542 -0.4924 0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9655 -0.3163 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 2.9012 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 -0.8472 2.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 -0.0740 -3.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 -3.7983 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 0.5872 -4.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 -4.9345 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 1.9353 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 3.6688 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 2.0102 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 1.6768 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 2.5183 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 0.7092 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 1.3399 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 -1.4630 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 -0.5969 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 -0.3248 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 1.6619 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -1.6160 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 -2.4567 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 0.5034 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.3450 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -1.0679 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -0.1517 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 2.8157 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 3.5466 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 0.4981 -2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5723 -1.7274 3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2292 -1.0657 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 3.5974 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -2.5942 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 4.3431 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 -1.3837 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 -2.9191 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4334 -0.8959 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7422 -0.8353 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -1.6743 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 4.3794 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 -0.0874 4.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 0.0364 -5.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 0.5929 -5.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 1.6198 -4.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 -4.9542 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 -5.8837 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.8122 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 20 1 0 0 0 0 6 63 1 0 0 0 0 7 21 1 0 0 0 0 7 65 1 0 0 0 0 8 27 1 0 0 0 0 8 66 1 0 0 0 0 9 28 1 0 0 0 0 9 67 1 0 0 0 0 10 31 1 0 0 0 0 10 68 1 0 0 0 0 11 33 1 0 0 0 0 11 69 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 36 1 0 0 0 0 14 72 1 0 0 0 0 15 37 2 0 0 0 0 16 38 2 0 0 0 0 17 26 1 0 0 0 0 17 37 1 0 0 0 0 17 60 1 0 0 0 0 18 30 1 0 0 0 0 18 38 1 0 0 0 0 18 64 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 34 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 35 1 0 0 0 0 29 51 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 36 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 70680282 > 1.2 > 1 4 9 11 18 6 8 12 17 10 19 5 2 15 16 14 7 3 13 > 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.56 26 0.3 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.3 31 0.28 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 6 -0.68 60 0.37 63 0.4 64 0.37 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 > 14.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 19 20 21 22 23 rings 6 4 25 26 28 31 32 rings 6 5 24 27 29 30 33 rings > 40 > 15 > 0 > 0 > 0 > 0 > 1 > 4 > 04367EDA00000001 > 104.2701 > 152.487 > 11135926 11 18340758351842968532 11227688 84 18050858715525690934 12422481 6 17559128583562076263 131258 38 16406436104197887319 1361 2 18338797939722135960 13782708 43 17458344195042909121 14020679 6 14836125481176087363 14840074 17 18130791221324288636 15320294 125 17275107206762397935 15361156 5 18044959882718079012 15781502 13 16806753817535529675 17492 89 18268430136189775794 19315092 285 18059859450516346656 19958102 18 17167576085777243690 20511986 3 17704070728619729209 21033650 10 16009305397093530636 23516275 137 16843076184617928854 23536364 44 17749382642498941989 23569914 152 17617065055417498607 24771750 20 16957621265278821685 46194498 28 17531522195693230348 50009960 94 17824242819100075506 513202 73 18338241449446727539 6608658 132 13912598338282576887 6700243 42 16660944213458872219 7970288 3 18341887554464156383 > 719.31 15.88 4.45 3.11 3.32 1.92 1.37 9.53 -3.26 8.04 0.98 -6.69 0.32 0.96 > 1479.915 > 403.2 > 2 5 10 $$$$