146570 -OEChem-04162418223D 45 47 0 1 0 0 0 0 0999 V2000 -2.0577 5.0074 -0.1681 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 -0.6058 1.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 -2.2437 -0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 -1.0539 -0.4822 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -0.2351 0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9383 -1.2116 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 -0.3360 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -0.8275 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -1.2495 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.1571 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -1.0948 2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -2.2042 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -0.0275 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.0243 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 1.6103 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 2.0023 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 -0.2165 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 -0.7115 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 2.9115 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 3.3036 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 3.7582 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 -2.6709 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 -3.1371 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5385 -0.9005 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -1.0302 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -2.2238 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 -1.5746 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -0.2594 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 -2.1650 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -0.5519 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -1.8495 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 -3.2048 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 0.3495 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -1.4138 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 1.0005 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 1.6943 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 0.0242 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 3.2683 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 3.9646 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -1.8821 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -3.5831 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5845 -2.8738 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 -4.1730 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -2.8065 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4690 -3.1192 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 10 16 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 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 146570 > 0.8 > 1 7 6 4 10 2 3 9 5 8 > 29 1 -0.19 10 -0.14 11 0.42 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.07 19 -0.15 2 -0.56 20 -0.15 21 0.19 22 0.27 23 0.27 24 0.48 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 5 0.57 7 -0.14 8 -0.14 > 5.6 > 6 1 2 acceptor 1 3 cation 1 4 acceptor 5 2 5 7 8 11 rings 6 10 15 16 19 20 21 rings 6 7 8 13 14 17 18 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00023C8A00000001 > 68.2007 > 30.527 > 10169797 241 16958723001937144667 10764073 3 15119898312502959347 10940486 97 17628637750017724247 11101153 10 18263937682351049420 11640471 11 17826233991264653040 12553582 1 18337657733063530443 12788726 201 18334007281154570858 13134695 92 18193843875787345439 13540713 5 17824251606381213906 13583140 156 17630582567692689474 13590594 115 18337963393528001833 14068700 675 18334009532160038870 14251757 5 18337101277479832661 14347332 77 18411417276912545214 14713325 29 18199754648165832838 14955137 171 18193566781561907595 15219462 58 17836882851705748722 15842332 3 17679006107229472330 16087824 20 18338235948264300989 1813 80 18200883996931661119 18222031 100 18270955873049238959 200 152 18113338634944791782 20600515 1 17844825860642855703 20775438 99 17184451665525620327 21033648 29 9510912396842429030 21120745 212 18409174306992282429 21285901 2 17917164848037324487 21304303 172 18273219699277086217 21426921 1 18339080393755957836 22182313 1 17702075076909002744 22849341 161 18269008646931153675 23402539 116 18334020492589809530 23557571 272 18341894078329178358 23558518 356 18116441331993444658 23598288 3 18194389014063523370 266924 1 17968650510989814850 283562 15 18334574629302046738 4409770 3 18338513020287032117 5486654 2 18195237824793711125 59755656 520 18048879589408839148 6442390 28 17624998040333777977 70251023 43 18410859897288652578 7164475 11 18335985285651149990 77188 2 18268147737552692013 > 470.8 9.84 4.61 1.52 6.51 6.68 0.37 -12.23 -2.7 -7.72 -0.15 0.07 -0.15 -0.34 > 1015.561 > 263.3 > 2 5 10 $$$$