69738072 -OEChem-04162411213D 46 49 0 1 0 0 0 0 0999 V2000 4.5915 1.6278 0.4313 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 2.4050 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2392 -1.0601 -1.2301 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0420 0.2365 0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3639 -1.4471 1.0615 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3463 -2.1788 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 -0.8986 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3628 -0.3240 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 0.0251 0.2288 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2386 -0.0872 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 -0.5067 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 1.4270 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 1.4764 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 0.6789 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 2.3203 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 0.7250 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 2.3664 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 1.5687 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 -0.0683 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 -0.6332 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 -0.8277 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -1.9574 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 -2.1517 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 -2.7165 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6979 -2.0878 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 -2.9006 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 -2.7239 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -1.7442 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 -0.3547 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1620 0.5801 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 -0.6587 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 1.0041 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2022 -0.2920 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9818 0.9500 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 0.2950 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 -1.2845 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 -0.5662 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 0.0327 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 2.9457 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 0.1042 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 3.0289 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 -0.0591 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 -0.4048 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 -2.3969 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 -2.7431 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9752 -3.7474 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 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 11 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 69738072 > 0.8 > 1 8 16 11 9 20 5 19 18 2 13 4 17 14 6 15 10 12 7 3 > 31 1 -0.2 10 0.27 11 0.27 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 6 0.27 9 0.3 > 6.2 > 6 1 2 acceptor 1 3 cation 1 4 donor 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 8 3 5 6 7 8 9 10 11 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 04281E5800000001 > 64.2963 > 30.447 > 10 15 12967125034120125802 11331351 85 18409731768600427141 12422481 6 17560806510850917743 12596602 18 15195285339392867634 12633257 1 15985101959215680669 12760667 363 18411981351793275129 13150687 139 18120399755529163772 13533116 47 18201721782063795752 13551218 46 18272934929253610935 13782708 43 18272086097707898275 13911852 28 18341895147839085116 13914758 101 17704072872715550121 13955234 65 18127689542520975968 14211702 104 18410014350918141795 14216079 64 18410856560257175907 14251740 57 17775013341301434182 14251751 18 18342739593980355164 14347332 77 18410573955139888828 14444916 359 17530973480184756643 14528608 73 12829491462995586674 14565420 104 17487603364228376184 14848178 5 18341894074113247838 14951699 99 11743547830429371978 15183329 4 18202005447072867839 15238133 3 9294991446678907246 15475509 35 17846773036054225050 15510800 12 18411145701909382778 1768 124 18131630118721278806 17857418 61 18131632300427060031 193927 3 18409171008541515680 1979834 28 16845300414862142846 20028762 73 18202002106053178758 20058555 10 9367344838386461387 20281389 69 10375874077786208272 20398071 356 18412264995707780398 20403669 9 18411140221198206038 20554085 129 14548744963499769343 20567600 234 11743834768092513611 20567600 247 18342172280393356626 20691028 202 8574447425885135591 21279426 13 18186513294125679037 21315764 119 16878220870454557950 21623969 137 17917427610426704942 21641784 216 15502648274118315565 21682296 61 18412548678007478863 22061861 79 18333167284308846727 22849339 104 16226621800301779667 2303208 19 17749677380313245891 23424784 1240 18130229229897745038 23522609 53 18124628415801768425 23536364 44 17968365763385259333 23559900 14 18114739451539865313 23569914 152 17617344339776304631 24771750 20 16957056112049414804 25122255 55 18408042913874521927 2838139 119 11097851917224422206 2916195 48 9799696995615064625 29717793 49 18334011722187528421 3089732 80 18409735058096534322 312425 54 17632297895319243795 33382 64 18273497871123415328 3472631 163 8286197258323222112 34797466 226 16733271256242971484 3886686 26 15907171620518825114 439807 62 18260831449716026146 46194498 28 17603865645949096156 465052 167 18413673517626760974 5104073 3 18131349674963967920 513202 73 18410855434954762645 531348 171 18341890789011743397 543368 44 10665228164176488651 5718773 13 18263639560170938954 59755656 215 18113613469870180723 653340 110 11167125504650304762 7918774 8 18334020505268710379 7970288 3 18338233872671373367 86090 222 17488478403400635422 > 481.93 18.77 2.82 1.28 6.88 0.08 -0.04 14.48 -0.01 -3.17 -0.52 0.03 0.34 0.7 > 1028.344 > 269.1 > 2 5 10 $$$$