71298091 -OEChem-04252404353D 78 80 0 1 0 0 0 0 0999 V2000 -2.0994 0.3233 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 0.8727 -0.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -0.1610 0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 1.2568 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 -1.5213 -1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 3.0880 0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 3.3614 -0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -0.7908 -2.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7673 -1.9060 -2.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 0.2405 -1.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 -0.9017 1.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 -2.0896 3.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1404 -4.4181 -1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 3.3169 -2.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 -3.6100 1.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 3.3729 -0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -2.2882 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 1.6842 0.5955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 0.8991 1.5920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8206 2.2601 1.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2119 -0.0718 -0.2379 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2583 2.1066 0.1054 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2311 -0.0370 1.9819 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3049 1.0757 0.5341 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4679 0.1023 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0134 -1.1191 0.0847 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5875 0.5963 -0.3464 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1242 -1.2725 -1.1872 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1233 -0.8185 -1.4146 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9214 0.4701 -1.6445 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3049 -2.2224 -0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3251 1.6154 -0.8159 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7037 -0.4403 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7174 -1.4392 2.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -3.3883 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 2.9044 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -3.4356 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 2.9825 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 -4.5088 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 3.9109 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 1.0574 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 2.7734 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 -0.4413 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 1.8324 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 0.3784 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 1.4558 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -0.1238 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -1.3319 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 1.0306 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 -1.7893 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 -0.7181 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 0.7121 -2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -2.6256 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 1.8154 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6717 0.0329 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -2.0380 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 -1.4164 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -2.2765 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 1.4640 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -3.0941 -2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -3.7974 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 3.6923 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 2.7716 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 3.1526 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 3.6244 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 -0.5456 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 -1.6793 -3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3245 0.2556 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 -1.1875 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 -2.9821 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -5.1512 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6704 4.1425 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -4.3855 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 -5.4902 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -4.4619 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 3.7371 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 4.9481 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 3.7419 1.9163 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 21 1 0 0 0 0 2 24 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 31 1 0 0 0 0 5 33 1 0 0 0 0 6 20 1 0 0 0 0 6 64 1 0 0 0 0 7 22 1 0 0 0 0 7 65 1 0 0 0 0 8 28 1 0 0 0 0 8 66 1 0 0 0 0 9 29 1 0 0 0 0 9 67 1 0 0 0 0 10 30 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 58 1 0 0 0 0 18 27 1 0 0 0 0 18 38 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 34 1 0 0 0 0 23 45 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 29 1 0 0 0 0 26 48 1 0 0 0 0 27 33 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 30 1 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 35 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 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 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 > 71298091 > 1.2 > 1 14 25 26 22 29 23 30 8 19 17 11 20 18 10 7 2 12 13 28 5 27 15 16 4 21 9 24 6 3 > 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 0.28 24 0.56 25 0.56 26 0.3 27 0.3 28 0.28 29 0.28 3 -0.56 30 0.28 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 58 0.37 59 0.37 6 -0.68 64 0.4 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 3 19 20 22 23 24 rings 6 4 25 26 29 30 32 rings 6 5 21 27 28 31 33 rings > 40 > 14 > 1 > 0 > 0 > 0 > 1 > 4 > 043FEC2B00000001 > 107.9922 > 152.468 > 10190108 129 17386585677654964163 10258939 38 17757268554367118442 11434127 23 18117547651217647103 19311894 1 18409737227439530491 19958102 18 18261950722509060367 20775438 99 18269252673322905174 21033650 10 17676494989784816610 22393880 68 18259979392502058153 23559900 14 18342460314180533712 23572383 38 18413107273090824446 32027 91 18339928091509724242 4015057 19 18273495662909326057 4394409 98 17827631457374279039 463206 1 18051714165114573578 469060 322 14189293712319956898 5283173 99 18261108625182553904 613672 6 18413671314055746082 6376802 90 18335412495890879469 6695519 79 17556302001017417808 > 719.31 14.88 5.5 2.2 2.13 1.83 -0.18 1.8 6.65 1.02 -0.04 -0.84 0.99 4.79 > 1481.12 > 401.9 > 2 5 10 $$$$