104880 -OEChem-04252413143D 43 46 0 1 0 0 0 0 0999 V2000 4.8374 -1.0859 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5285 0.0044 1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 0.7089 0.2342 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7545 -0.5877 -0.0965 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6373 0.7486 -0.5065 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2228 -0.4545 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9546 -1.7746 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -1.7991 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -0.3927 -0.5463 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0090 1.8153 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 -0.2569 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 1.2449 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -0.7949 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 2.0531 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 0.9522 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -0.4733 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 2.1269 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 -1.5567 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 1.0752 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 -1.4413 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 -0.1118 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 0.7184 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 0.6263 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -0.3295 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -1.7256 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4636 -2.7190 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 -2.0623 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 -2.6090 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 2.7617 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 2.0061 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 1.5309 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 1.5458 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -1.7097 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -0.8936 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 0.0211 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 2.9783 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -1.4037 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7384 -0.4441 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 0.3568 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 3.1050 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -2.5639 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 2.0336 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -2.3138 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 M END > 104880 > 0.6 > 1 > 19 1 -0.57 11 0.45 12 0.06 14 -0.29 15 -0.14 17 -0.15 18 -0.29 19 -0.14 2 -0.57 20 -0.14 21 0.54 36 0.15 4 0.06 40 0.15 41 0.15 42 0.15 43 0.15 5 0.14 9 0.28 > 0.8 > 6 1 1 acceptor 1 2 acceptor 5 3 4 10 11 12 rings 6 3 4 5 6 7 8 rings 6 5 6 9 14 15 17 rings 6 9 15 18 19 20 21 rings > 21 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 000199B000000001 > 63.0436 > 30.548 > 10618630 7 18335139808100550517 10967382 1 18410012143304873476 11132069 177 18410295817631900277 11578080 2 17386829729590140084 11796584 16 15864069888552229825 12236239 1 17989483044101247247 12251169 10 18412547613213954249 12403814 3 18273206504662903093 12553582 1 18408604755620847101 12633257 1 18334863826782774075 13140716 1 18338234993451563835 13214271 11 18412258437376660839 13221675 6 18412826850159262991 13224815 77 18411696603819343804 13675066 3 18131631179593394594 14178342 30 18192707843926375784 14223421 5 18265051344887918541 14341114 176 18408604747463409690 14341114 328 18410859888244738376 14787075 74 18269273632890000881 14790565 3 17831590042784411156 15163728 17 15194187954237575377 15196674 1 18409728486484828521 15209289 33 18186802461151511762 15209294 21 18060423525455774081 15536298 74 18343871017072741460 16945 1 18266739086688941676 17349148 13 17240483589703305466 1813 80 17240489117257611333 18186145 218 18409163316502774782 19050596 39 18410572898567053306 19141452 34 18202284727685410751 200 152 18340753945117020919 20261772 1 18342457053714676282 20510252 161 18201722795465288865 21267235 1 18408612443570355595 21421861 104 18042681711124701986 21637258 2 15864356908743169603 22182313 1 18198342853444343340 22854114 59 18410577292540026345 23184049 59 18341898510629737829 23402539 116 18341038700916008486 23559900 14 18268710507054040302 26918003 58 17894912936441435419 2748010 2 18411129221512687140 2838139 119 14547345203540127929 296302 2 14620791608837572550 3286 77 18040714753768615132 335352 9 18337388223479876892 34934 24 18411131429531805469 350125 39 18410012139748884712 5104073 3 18411699919444432835 7097593 13 17537708898277537899 9709674 26 18341329985566303326 > 420.43 9.08 2.08 1.15 1.36 0.38 0.49 -0.63 -3.44 -0.27 -0.02 -0.02 -0.23 0.06 > 921.226 > 226.4 > 2 5 10 $$$$