52108555 -OEChem-05062413273D 52 55 0 0 0 0 0 0 0999 V2000 8.0436 0.1220 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 0.0017 -0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 -0.0629 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 1.0865 0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -1.3089 -0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 2.2333 0.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -1.1463 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 1.1158 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 -1.2926 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 1.2004 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 0.0330 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -0.0942 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 0.7324 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 -0.6363 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 1.0120 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 -0.1778 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 -1.3474 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 0.7624 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 -0.6063 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 0.0930 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8533 -0.2302 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3629 -2.5578 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 -1.4532 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7595 -2.6182 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7775 2.7267 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 2.9969 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7233 -0.5839 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 -1.0179 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 -2.0778 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 0.9818 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 2.0712 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 -1.5260 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 -2.1446 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 1.4384 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 2.0291 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 1.2511 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -1.1771 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 1.3059 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 -1.1447 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4633 0.6622 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 -3.4841 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5904 -1.4980 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2609 -3.5772 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 1.9218 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 3.1656 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 3.4947 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 3.1639 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5834 2.4703 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2179 3.9805 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5038 -0.1601 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5194 -1.6592 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7970 -0.4549 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 4 15 2 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 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 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 52108555 > 0.8 > 1 7 6 5 3 11 14 13 2 8 9 12 4 10 > 34 1 -0.36 10 0.37 11 0.1 12 0.72 13 -0.15 14 -0.15 15 0.41 17 0.31 18 -0.15 19 -0.15 2 -0.84 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.37 26 0.37 27 0.28 3 -0.84 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.84 7 0.37 8 0.37 9 0.37 > 5.2 > 7 1 1 acceptor 1 2 cation 4 3 4 5 12 cation 6 11 13 14 18 19 20 rings 6 16 17 21 22 23 24 rings 6 2 3 7 8 9 10 rings 6 4 5 12 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B1D0B00000001 > 132.5461 > 35.554 > 100830 39 18409728426556305093 10299344 5 18259703411205464538 10319926 262 18272920631270377881 10411042 1 18123750023087991935 10595046 47 18333732442070623878 10638233 991 17895484721185159852 11315181 36 18335421283493901553 11524674 6 16630530673978723551 11545043 162 18060415832863482921 11963148 33 18339917216563737310 12091667 2 16732983106834322021 12107183 9 17830728756091425323 12166972 35 18334859462938115780 12236239 1 18187082866638992006 13288520 33 18412262870089034191 13631057 29 18412823621146021411 13885169 127 18411981347709362666 14068700 675 18339641273904381813 14251764 18 18186239546185290118 14856354 85 18338240465783854663 15021287 119 17385448717041451092 15183329 4 17385720309936372346 15419008 47 17418372502087830296 15510794 2 17989210327090562526 1577012 14 18186809080524296484 16087824 20 18410292473134875693 17093844 174 18412542098159708224 17844677 252 18343024436116889608 18681886 176 18339636845059863618 18927931 339 18272090539485109735 19427546 20 18407759236402456517 19489759 90 18412263943524799179 21033648 29 16916773068328913459 21130935 74 18412542081887486194 21236236 1 18410293605908352693 21267235 1 18337676416423916979 21315759 40 18113056047792655966 21315763 129 18411983585108171452 21315763 28 18408885161704621244 21792961 116 17203332174686446122 22224240 67 15841552998701861110 23035841 295 18410575114828499022 23081809 10 17967256403655585356 23522609 53 17970656071986964732 23559900 14 18267578203815261073 23569917 315 18259991479000212626 23569943 247 17169818982720226826 24771293 8 18187368762145223500 249057 25 18041007270863859340 3004659 81 18113334245862203006 32027 91 17769105544222875590 335352 9 18411414026207065765 34797466 226 17632585997826104748 350125 39 18411139156362795109 397830 11 16844151549733922226 4073 2 17604155929718724538 4214541 1 18411138030986444029 4325135 7 18333731329426388966 497634 4 18260545637054052933 5104073 3 18269559351526729883 58083652 198 16298385790586596212 6327066 14 18044650902971837005 9831232 110 18270688537906857222 99344 41 18335979779930760106 > 524.87 22.39 2.51 0.95 32.27 0.77 0.1 -2.75 1.58 -6.77 0.05 0.47 0.38 -1.59 > 1136.974 > 287.3 > 2 5 10 $$$$