3239225 -OEChem-04232409553D 41 43 0 0 0 0 0 0 0999 V2000 -4.8441 -1.7062 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7802 0.9070 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 1.8689 0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 -0.6783 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -1.1669 0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -0.2136 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 0.7786 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 0.1242 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -0.1882 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -1.3821 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 0.6914 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 2.2034 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 0.0551 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -0.6816 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 -2.7183 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6004 -0.0054 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 0.5881 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 -0.9530 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1677 -1.2370 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6078 -0.2592 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 1.3307 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 1.5994 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 1.0430 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -1.8648 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 2.8060 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 2.6669 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 2.3062 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -2.7229 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -3.4881 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 -3.0070 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 -1.1612 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 -1.9473 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8321 -2.1066 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1794 -0.7774 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6392 0.0611 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5558 -0.7059 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 2.1706 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 2.5929 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 2.0257 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 1.0552 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 0.7769 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 11 2 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 3239225 > 0.8 > 3 12 17 20 16 15 9 14 22 19 21 1 6 8 4 11 13 18 10 7 5 2 > 28 1 -0.36 10 -0.33 11 0.71 12 0.18 13 0.12 14 0.08 15 0.18 16 0.6 17 0.08 18 -0.15 19 0.28 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 0.06 24 0.27 3 -0.57 31 0.37 32 0.15 37 0.15 38 0.15 4 -0.57 5 0.03 6 -0.55 7 -0.18 8 -0.24 9 -0.09 > 4.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 5 5 7 8 9 10 rings 6 1 2 14 17 19 20 rings 6 13 14 17 18 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 52 > 00316D3900000003 > 67.5837 > 50.791 > 10299344 5 18412830192187235491 10595046 47 18410294713598757184 10693767 8 18269002990886993278 10968037 39 18409449198179162975 11315181 36 17917996092150278177 11524674 6 15913328014035514175 12107183 9 17762620586002585049 12166972 35 18409451409650412388 12236239 1 18412546504954246780 12516196 113 18060418014823024056 12596602 18 17203608219869804098 12616971 3 9367339319300251712 12788726 201 17917155996109272569 13073987 5 18340485560667722496 13167823 11 18411134723618955083 13288520 33 18273214210235113157 13533116 47 18408319964898125186 13668630 136 17489594475614513511 14251764 18 18343304769307116795 14528608 73 18409171039028260572 14576447 43 18411136935737907712 15183329 4 18410570682938753023 15196674 1 18339641144332884043 15250474 111 18340193150831701535 15348495 7 12751227143004079031 15537594 2 18343861125758277998 16993427 108 16736056114109181754 17492 89 18122905326994515690 17834072 33 18410293622592518605 17844677 252 18412268341566561665 17857418 61 18412260627641339019 18335252 98 17968387844160125291 18681886 176 18201435904945884656 19489759 90 15554451791153827307 200 152 18343299267148023145 20028762 73 18268142072681414730 20612939 158 18114467850592741540 20645477 70 18334574595132160258 21065198 48 18411702045469093809 21150785 3 17022903488799090215 21267235 1 18341619226165475881 220451 1 18341898484976102035 22950370 63 18412262818095687513 2297311 6 17704079490563957337 23035841 295 18343866610510187715 23402539 116 18273209803577620653 23522609 53 18197808585399530449 23536379 177 18409448072728984937 23559900 14 18264766739186433113 239999 70 17989209270164454588 29717793 49 18201726158587861140 3004659 81 18410291419464232400 3411729 13 16987420105498454968 34797466 226 17132120173757364376 350125 39 18411981347588342241 351380 3 18130785672247309575 3545911 37 18407761443034594440 397830 11 14548153533259700415 4073 2 17967820491110988034 4214541 1 18412262813975040361 4325135 7 18335140891007055950 46194498 28 17385724720625140948 465052 167 18059858355057203166 5104073 3 18273214214355962571 542803 24 17822010916961698317 59755656 215 17132122324660072831 59755656 520 17240764003992237235 67856867 119 18340203093627867392 7495541 125 17846212293423830537 > 439.89 17.53 2.02 0.81 5.67 0.34 -0.11 3.25 -2.79 -1.31 0.13 -0.24 -0.03 -1.69 > 960.51 > 239 > 2 5 10 $$$$