44434259 -OEChem-04252406253D 42 45 0 0 0 0 0 0 0999 V2000 -2.8998 -3.3636 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -1.9344 0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 0.8022 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 -1.2713 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 0.0012 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -0.6935 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 0.5514 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 0.3577 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -2.2730 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -0.7490 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 1.6965 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 0.3992 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 1.6231 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 -0.6481 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 1.6975 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1143 -0.3142 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5390 2.0315 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4942 1.0256 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 0.3163 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 0.1639 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 0.2467 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 0.3165 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 -0.0697 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8876 0.2357 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8257 -0.1505 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5528 0.0025 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -1.0342 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 -1.7331 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 -2.6914 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -1.7089 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 2.6734 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 2.5339 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 -1.7011 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4790 2.4984 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8572 -1.0971 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 3.0746 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5334 1.2856 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 0.4989 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8805 -0.1910 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4540 0.3546 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3438 -0.3324 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6370 -0.0603 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 29 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 10 12 2 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 3 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 44434259 > 0.6 > 1 4 2 3 > 40 1 -0.57 10 -0.15 11 -0.15 12 0.07 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.07 2 -0.55 20 0.07 21 -0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.37 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.12 40 0.15 41 0.15 42 0.15 5 0.3 6 0.12 7 0.18 8 0.09 9 0.57 > 1.4 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 20 22 23 24 25 26 rings 6 6 7 10 11 12 13 rings 6 8 14 15 16 17 18 rings 7 2 3 4 5 6 7 9 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 02A6035300000001 > 83.4553 > 35.535 > 10050765 1 18122064466385858536 10165383 225 18410855435418895013 10299344 5 17967533471763715536 10411042 1 17979073018867108655 10674148 151 18408601470846494424 10951579 204 17914639184472880268 11135926 11 18262224561045188998 11315181 36 17131836490280746875 11524674 6 17561080328170341750 12082328 90 14346064301022517478 12144603 126 18041005068558583716 12236239 1 17748826319806386140 12838862 33 18339063926856918485 13914758 101 15051741867171674770 14251764 18 18259983773231523810 14251764 46 18413388727030470477 14294032 229 18189341165145281436 14856354 85 16153433856950140187 15021287 119 17312825991697124525 15183329 4 18113889486143872854 15419008 47 17489581243121735120 15461852 350 17418085551544528029 15849732 13 17821731636834615149 15927050 60 18411135836195917639 16087824 20 18337391531576216877 18681886 176 18411976988491975273 21033648 29 17631714080926148242 21267235 1 18337676412170907311 21304253 13 18413669123316996232 21360443 120 18114183012672696322 21756936 100 18342734118678040935 21781055 127 17844836757386446137 220451 1 17967526883695457210 22224240 67 16702299057761090060 22311459 1 18408885127081385580 23035841 295 18335137605230499612 23559900 14 18199742699820419416 249057 3 18341611537868522244 3004659 81 18334577971503858780 3009799 131 16988842782848861888 335352 9 18410572907452452269 3633792 109 14907910335773543116 4017518 198 17846502529992018158 4073 2 18262800791385207506 4093350 32 17346319246278263062 4339292 15 16558174030653884855 559249 180 18410854395140179591 59755656 215 18271811194453332238 59755656 520 17022620905124985259 6371380 46 18342171189286644745 6669772 16 18059580135782345687 7226269 152 18060137626852958033 > 519.24 25.19 1.96 0.9 27.81 1.13 0 -4.97 -2.26 -3.76 0.03 1.39 0.02 -0.6 > 1147.339 > 273.7 > 2 5 10 $$$$