60193708 -OEChem-04262403353D 76 81 0 1 0 0 0 0 0999 V2000 3.4477 -4.8464 -0.8171 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 3.3482 2.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9465 -3.0265 -1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 2.3822 0.4766 N 0 0 1 0 0 0 0 0 0 0 0 0 2.5072 -1.8248 -0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 0.9274 0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 -3.9296 1.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -0.1598 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 1.1628 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -0.0691 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.3136 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 -1.3664 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 2.4419 0.7992 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0550 1.1258 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 3.5841 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -0.6456 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.6255 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 3.7873 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -1.0307 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 -0.3795 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 2.8067 2.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 4.9917 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 3.9580 -1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 5.2480 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 4.2159 -2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -2.1498 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 5.4083 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -2.3871 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 1.9325 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 -1.0200 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.0398 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 -2.3654 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 -3.5745 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -5.9782 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -5.3080 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1579 -2.2803 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 1.1123 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 1.2095 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -1.1184 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 0.5944 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -1.2182 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -2.2818 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 3.2048 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 3.5459 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 4.4690 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8427 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.2210 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 -0.8034 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -2.5238 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 2.9136 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 3.5786 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 1.9384 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 4.8228 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 5.8896 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 4.7947 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 3.0644 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 6.1494 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 4.4141 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 3.3216 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 4.3945 -3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -1.4636 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -2.0419 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 5.5227 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 6.3261 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 -2.9364 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1949 1.7153 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 2.9171 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8838 1.9013 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7559 -0.4529 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 -4.0858 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 3.5628 3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 -7.0432 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -5.7818 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9764 -2.9594 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 -1.4583 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3416 -1.9403 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 21 1 0 0 0 0 2 71 1 0 0 0 0 3 32 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 29 1 0 0 0 0 7 33 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 33 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 31 2 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 2 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 60193708 > 1 > 1 9 8 35 36 25 18 21 12 42 3 28 39 37 41 2 34 15 31 14 16 26 24 27 40 32 6 20 33 30 13 29 4 38 11 22 23 19 5 7 17 10 > 33 1 -0.08 10 -0.18 13 0.45 14 -0.33 15 0.27 16 0.27 17 0.27 2 -0.68 20 -0.15 21 0.28 26 0.45 28 -0.15 29 0.26 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.2 34 -0.11 35 0.08 36 0.28 4 -0.81 5 -0.81 6 0.05 65 0.15 69 0.15 7 -0.57 70 0.15 71 0.4 72 0.15 73 0.15 8 0.18 9 0.27 > 8.8 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 7 acceptor 5 1 7 33 34 35 rings 5 6 10 14 19 20 rings 6 18 22 23 24 25 27 rings 6 19 20 28 30 31 32 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 16 17 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BAC00000001 > 82.489 > 66.148 > 10190108 129 17113260499756626543 10290309 65 17831030378543943498 10319688 140 18338512066535669503 10319688 45 17977944584211344086 10940486 97 18198348359745611413 11578080 2 18042662058050772341 11763715 3 18119547448626979206 12788726 201 17466504499703424330 12988421 55 16542704623062139392 14114211 68 17974015234765039085 14394314 77 18266457594548783890 14955137 171 18118986697311418865 15320294 125 17759491737637584880 15326921 28 16607428479154338162 15361156 5 17831319215670073358 15484559 13 17912371128154063262 16114785 44 17114360565354847934 19311894 1 18050285864960339827 19319366 153 18052535757586720750 19958102 18 17333366797139080590 20600515 1 17842282466946322956 22956985 138 18410844474155693952 23366157 5 18337674216962662116 23559900 14 18341877611862382827 24180151 248 18187639250326267101 24771750 20 18044937011563424030 255183 313 17480871818296768625 283562 15 17912097345322445945 3383291 50 17979635964314046880 4409770 3 17326048447886872156 508180 173 17607791821504435461 59755656 215 17910960467721313469 6058803 2 18271259261196955489 70251023 43 18410572912106473019 9981440 41 17830460840226111088 > 713.05 11.65 10.37 1.62 12.99 0.06 0.04 12.4 -2.96 -20.65 -1.01 -0.36 -1.59 -5.47 > 1523.233 > 401.9 > 2 5 10 $$$$