630859 -OEChem-03252314003D 46 50 0 1 0 0 0 0 0999 V2000 -0.3281 -2.9849 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -3.5916 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 1.2717 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -1.3521 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 2.8049 0.0441 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3633 1.8781 -0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7436 0.3997 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 2.1667 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 0.0174 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -0.5719 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 2.3967 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 1.0567 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 1.2148 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -0.1292 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 -1.8939 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 -1.3277 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 -2.2531 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 4.1951 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 1.6707 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.9657 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 0.8124 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -0.5016 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -4.0491 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 1.1378 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 -1.4020 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 2.0019 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 2.0667 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 3.1898 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 2.3359 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 3.1307 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 0.7058 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 1.1880 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -1.6337 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 4.3040 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 4.5929 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 4.8444 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 2.7025 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 -1.9944 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -4.5549 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 -4.7699 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 1.5450 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 0.0838 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 1.7014 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -2.1184 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8783 -0.4214 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -1.7384 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 630859 > 0.6 > 2 1 3 > 26 1 -0.36 11 0.27 12 0.14 13 -0.14 15 0.08 16 -0.15 17 0.08 18 0.27 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.56 24 0.28 25 0.28 3 -0.36 33 0.15 37 0.15 38 0.15 4 -0.36 5 -0.81 6 0.41 7 -0.14 8 0.14 9 -0.14 > 3.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 1 2 15 17 23 rings 6 13 14 19 20 21 22 rings 6 5 6 7 9 11 12 rings 6 6 7 8 10 13 14 rings 6 7 9 10 15 16 17 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0009A04B00000002 > 94.9729 > 50.996 > 10165383 225 17903088732743584341 10319926 262 18268406059051404504 10411042 1 17832703852310511387 10616163 171 18267024032315653966 10693767 8 17697861593685388295 108634 29 18341896294511119846 10967382 1 16969418518606890251 1100329 8 17545602249435439667 11370993 70 18337383821149188093 11578080 2 16628816599490257979 12035758 1 18338243768824007155 12107183 9 18045482142193218498 12173636 292 18336824178510534581 12553582 1 17832714847537110519 12788726 201 18043817695836080426 13034934 17 17771890895555402176 13140716 1 18123748926757904369 13544592 145 18342182116168735838 138480 1 16896797965962302883 13941206 138 17971207944776448410 14081887 123 18339631356402908800 14178342 30 18334848446794848866 14223421 5 18269557311453842608 14251757 5 18265073429963488182 14363568 33 16966349248576903393 14790565 3 18339370639230928193 15042514 8 18335701710461720971 15196674 1 18412825780680731596 15927050 60 18268709403948662567 16752209 62 18337389335876523186 19591789 44 18266179418401627771 20510252 161 18341612603305099057 20642791 178 17470452828583855819 20693207 138 18058189292327407102 20775438 99 17048191324457428623 22182313 1 18059582412430639564 2334 1 18266174114391310777 23557571 272 18341338885292357044 23559900 14 18342178843757103534 238 59 17033559710566575621 2748010 2 18268143352427616051 283562 15 18340480081038993577 3091708 16 9272339315874383473 335352 9 18339362946384383678 350125 39 18193282888591923017 4409770 3 18261938739619057725 5104073 3 18342175553384822642 59755656 215 18336547106618801911 633830 44 18057032506704648869 8809292 202 18412831273986250694 9709674 26 18342458170785858110 9981440 41 18262791844762666873 > 486.03 8.61 4.55 0.94 9.29 1.29 0.2 -1.98 0.69 -4.65 -0.34 1.12 0.08 1.84 > 1086.823 > 258.8 > 2 5 10 $$$$