5453036 -OEChem-04192419523D 48 51 0 0 0 0 0 0 0999 V2000 -7.0581 0.5224 0.3028 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -0.9412 -0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 2.1149 -0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9241 -1.7534 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 1.3118 -1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7645 -1.6278 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9939 -2.0447 0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 0.3025 0.8675 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 -3.0411 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2911 -3.3434 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 -1.1828 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7330 -0.7245 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3309 0.6220 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 1.7411 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 1.8389 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 1.7377 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 2.0304 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 2.0237 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 1.8309 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 2.1235 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 1.3961 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 -0.2215 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 1.0033 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 -0.8973 1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7260 -0.0478 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 -1.2477 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1045 -1.4141 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9962 -0.5647 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.5472 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 -3.5365 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 -3.2871 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6714 -3.7856 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4948 -4.0374 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 2.6944 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 1.5932 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 2.1098 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 1.7751 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 2.2734 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 0.4654 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 2.0376 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 0.1384 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -1.0325 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 0.4674 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6365 -1.9456 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3892 -0.4007 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6023 -0.4824 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8541 -2.0458 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4490 -2.0137 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 5453036 > 1 > 1 29 5 32 8 6 9 34 7 17 19 4 33 14 26 24 12 21 11 31 23 15 25 3 20 16 22 28 30 27 2 13 18 10 > 39 1 -0.24 10 0.25 11 0.65 12 0.62 13 0.12 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.34 22 0.12 23 0.57 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.42 7 -0.7 8 -0.55 9 0.3 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 12 13 rings 5 6 7 9 10 11 rings 6 15 16 17 18 19 20 rings 6 22 24 25 26 27 28 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005334EC00000001 > 98.776 > 45.914 > 10 15 14908176452237548488 10190206 1 13190333548338186183 10258705 36 17916314853431973878 10299344 5 18259988154272375344 10669705 251 18202007633375376158 10930396 42 14907903787167274251 11135609 99 18343584070613703116 11181472 205 10663816396148046754 11524674 6 17561358478973831255 117089 54 17754462575620543267 11761917 87 15769227042596605750 11963148 33 18335412414614094346 12643181 29 18341892975087027133 13248334 5 17975134562908981605 13383668 90 17894909612595736663 1361 4 18193274319915655915 13668630 136 18341050723320689108 13673619 4 18412259545120254753 13690498 29 17748819692588044205 13782708 43 18410849975497681760 13911987 19 14490185012785499593 14068700 675 18409168818024344417 14178184 131 18060132193524643807 14344974 204 18130222774134969399 14420673 8 18411136983383689035 14556957 393 15864361189928895461 14671636 106 18411700998367433486 15183329 4 17603303739587961090 15230672 131 18335132082446122907 15352257 5 18413107230325696322 15510800 12 18202005425566415951 15803439 3 14634862076803824625 16120349 21 18411700980997900609 16126227 98 9439412345888870903 16989713 51 18261106349039778565 16992779 147 16270217479804617392 16994733 274 9799693692426596373 1818759 1 18410299094576058738 18608769 82 18343581837394447206 18643901 69 18334296453055086317 19841028 212 18335980977503273857 20028762 73 18410572881878177842 2026 5 18412542115904592831 20691028 202 10303510828776106786 20982279 24 16701195080122012734 21057603 238 17606105420905138383 21150785 3 17676775284642598092 21307412 95 17677052455946105659 21585481 151 18272090517272112839 21756936 100 9799684896877503209 21781051 124 17988652895995809718 23389318 12 17821732745827474174 23522609 53 18044969846447114004 23559900 14 18269265941548495105 255183 451 18333450967379445484 2747138 104 17917706873711666304 2835820 83 18338800143426272931 3383291 50 18272931648215705503 3711267 37 9079108994968410894 397830 11 18130211753311892352 406291 66 18338232769186551143 4107672 100 17677040253870392237 44802255 64 12685099181026564473 4516262 110 10663833932172735169 45377200 153 18341619205271790990 474113 269 18057872723774691047 5104073 3 14835538367641947072 5385378 56 12175626153492414076 54039377 194 18409452491918159606 54076057 127 17988637541746767424 5718773 13 18410853291512555793 5937810 71 12901538015031702823 6009941 240 17631454466806116241 6138700 20 18335700568517488731 636775 8 18342463613042276262 6691757 9 18198627636617802753 96874 4 18261386754284723922 9896288 288 17845660218549447705 9980921 7 11383837044305558323 999808 66 17847057766404986772 > 562.24 30.07 3.2 1.2 35.48 1.39 -0.05 29.41 2.31 -5.94 0.39 1.92 -0.16 -0.42 > 1214.034 > 311.5 > 2 5 10 $$$$