100952373 -OEChem-03252301463D 55 58 0 1 0 0 0 0 0999 V2000 4.6707 0.6048 0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 2.9031 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 2.9189 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9831 2.5231 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 0.0104 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 -3.9434 -0.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -3.2002 0.0390 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2300 -0.7567 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -2.0213 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -0.6842 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -1.9510 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 0.4482 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -3.1099 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.3831 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 -2.0472 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 -0.8827 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 0.5454 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 1.6703 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 1.7200 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 -4.5138 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 1.5150 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -0.9869 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 -3.3390 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 1.3989 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 0.1457 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 0.6686 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 3.5220 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 3.4549 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 3.1035 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8246 -0.0996 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -2.1594 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -1.8515 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -4.0333 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -2.9835 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -5.2753 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -4.6893 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -4.7737 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 2.5295 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 -1.9483 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -3.6944 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 0.6552 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 1.5978 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -0.1909 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 4.3225 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 2.8136 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 3.9701 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 4.4138 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 2.7840 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 3.6245 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 3.9859 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8994 2.3967 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 3.4149 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 -0.9891 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 0.7958 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8968 -0.1955 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 100952373 > 0.8 > 1 3 4 2 > 29 1 -0.36 10 -0.14 11 0.14 13 0.37 15 0.09 17 0.08 18 0.08 19 0.08 2 -0.36 20 0.37 21 -0.15 22 -0.15 23 0.42 24 0.08 25 0.08 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 38 0.15 39 0.15 4 -0.36 40 0.06 5 -0.36 6 -0.57 7 -0.84 9 0.1 > 6.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 6 14 16 21 22 24 25 rings 6 7 8 9 10 11 13 rings 6 8 10 12 17 18 19 rings 6 8 9 12 14 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0604693500000001 > 190.2647 > 55.941 > 10411042 1 17257932594328730347 10967382 1 18410573972409246930 1100329 8 18340485664205951362 11513181 2 18129941157244444335 11578080 2 17058079162925222370 12173636 292 18266734877641999780 12403259 226 18119246151605583085 12422481 6 18191278556298962080 13140716 1 18338230578452452754 138480 1 17906733600761990307 14117953 113 17835794201580863222 14178342 30 18122610919617699160 14790565 3 18337963307022318988 15082195 135 18123443035725397085 15196674 1 18337110043012074745 15927050 60 18341332304970339118 16728300 4 17462817932390899314 18608769 82 18263375844023790347 18681886 176 18125428722722093978 19591789 44 18410293583927133511 19930381 70 18193556666665472931 20642791 13 17766834309734091182 20739085 24 18121524387375829961 20775438 99 17470676159090081189 21033648 29 18341883117573405993 21197605 99 18266472086623281891 21421861 104 17825100416398543474 22393880 68 18342176687108696604 2334 1 18338797806087669075 23558518 356 17903635529446070898 23559900 14 18123179117593686843 238 59 17684607049404529461 335352 9 18411703227160061390 350125 39 18410299095045725873 5104073 3 18264209115187430417 59755656 215 18409168801329330341 6443956 14 17905608804682432646 653340 110 17765706210930645824 9709674 26 17836931470761711318 > 577.19 9.23 5.48 0.91 5.23 2.3 0 -4.67 0.31 -1.52 -0.36 -0.04 -0.46 0.74 > 1276.921 > 312.1 > 2 5 10 $$$$