53245551 -OEChem-04242420023D 53 57 0 0 0 0 0 0 0999 V2000 4.9492 -2.2056 0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.0798 0.9884 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -2.8468 -1.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 -2.3360 -1.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -0.9980 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -2.0647 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -0.8936 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5461 -2.0091 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 1.1709 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 0.0742 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -1.2217 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 -1.0765 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 2.0760 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -3.1475 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -0.4198 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 -2.1598 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 -3.1904 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 2.7139 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 2.2801 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9103 -0.4203 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 0.3449 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 3.5559 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 3.1221 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 3.7599 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1560 1.1082 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0537 0.3436 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 1.1088 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 4.6606 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3783 1.9252 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6636 -3.3344 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 0.7910 2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 1.7802 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 0.9543 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 -0.3381 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.9564 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 -4.0539 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 2.5788 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9474 1.8116 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -1.0054 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 0.3317 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 4.0479 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 3.2758 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8569 0.3372 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1876 1.6928 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 4.0873 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 5.4543 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 5.1505 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5851 2.0077 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2606 1.4690 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2483 2.9313 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7118 -3.2070 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6385 -3.3753 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 -4.2664 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 30 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 27 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 53245551 > 0.8 > 1 8 7 2 4 3 6 5 > 42 1 -0.36 10 -0.05 11 0.35 12 -0.15 13 -0.14 14 -0.15 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.45 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.45 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.1 6 0.09 7 0.03 8 0.35 9 0.51 > 4 > 9 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 acceptor 5 3 4 7 8 11 rings 6 13 18 19 22 23 24 rings 6 15 20 21 25 26 27 rings 6 2 5 6 7 8 10 rings 6 5 6 12 14 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032C766F00000001 > 126.0223 > 47.008 > 10050765 1 18338517555725634211 102385 1 18192432094078475290 10483366 6 18337404798782325116 10675989 125 18336833104091417988 10688039 33 18120937196685258810 10763959 59 18263636269898533277 10937287 8 18050005798569319820 11227688 84 17191209250688331686 11445158 3 18339919329591682151 11578080 2 16879375452722468906 12422481 6 17895735405267187076 13540713 5 18199455722774402551 13590594 115 18192151503553050664 13617811 41 18124610695473444454 14020679 6 18186523189525205659 14117953 113 18129381501895117390 14713325 29 17539698314349313314 14790565 3 17977105978677483828 14849402 71 18408609140735022335 15064981 194 18202568372406212493 15082195 135 18122885767639044999 15163728 17 18191595365407166052 15198563 99 17904770981892476004 15439362 3 18336548317435978400 167882 2 18409734001423316048 18336668 15 18058165038066753545 18785283 64 18408606971739789882 20612939 158 18413384328793795611 20642791 178 18339919432939921770 21033648 29 17167853142139786085 21298829 104 18341608274416174392 21641784 216 18050021999892771326 23366157 5 18262506113536928778 23559900 14 18272639152236570131 244849 19 17605013531355365457 245318 6 18337678623847339829 24771293 8 18129642163681636810 24771750 20 18265627635421556350 3103668 31 17760088415282814044 3178227 256 18268721524093814355 335352 9 18130500834285306551 350125 39 18270960142309651641 397830 11 18113912589479645409 4058900 60 18116147968800095874 46194498 28 18334572417673262597 474 4 18262790886894892393 5081480 168 18409165472196725300 513532 50 17489870457781966772 57724786 102 18408323276998385633 6034566 193 17900548075109868445 > 596.57 13.78 5.62 1.31 21.5 3 0.05 4.96 -0.06 -11.39 2.48 -0.13 0.75 -2.51 > 1328.43 > 321.2 > 2 5 10 $$$$