44454095 -OEChem-04242402493D 42 44 0 0 0 0 0 0 0999 V2000 -7.1347 1.7150 0.2475 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 1.5970 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 -1.2131 -0.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -0.7511 0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 -3.4892 0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 0.8304 0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 -1.1243 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 -0.4798 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 -0.1309 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -2.4665 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 0.5421 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 -1.8221 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 -2.8155 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 0.6176 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 0.5422 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 0.7592 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 1.7470 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 -0.4410 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7644 1.8122 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1136 0.3593 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 1.8177 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 -0.3700 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 2.5516 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9295 -0.1234 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 0.3354 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2865 0.9218 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2834 -2.1388 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -1.5220 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -3.8579 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 2.5804 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -1.3220 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 2.1796 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 2.7032 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -1.2237 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 -0.4829 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -4.4544 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -3.2883 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 3.5420 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 1.6861 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5080 0.5374 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5391 1.2441 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0455 -0.4434 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 15 2 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 6 39 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 11 20 2 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 35 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 44454095 > 0.8 > 2 23 19 5 11 18 10 24 15 14 20 7 1 9 12 21 6 16 3 22 13 17 8 4 > 39 1 -0.08 10 0.1 11 -0.05 12 -0.15 13 -0.15 14 0.09 15 0.54 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 -0.11 24 0.57 25 0.06 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.37 4 -0.55 5 -0.9 6 -0.55 7 0.12 8 0.05 9 -0.15 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 5 1 11 19 20 23 rings 6 14 16 17 18 21 22 rings 6 7 8 9 10 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02A650CF00000002 > 89.4702 > 45.674 > 10 15 18113621158399509513 10050765 1 18193557998364089784 100830 39 18410012117952444273 10165383 225 18411700951413366017 10319926 262 18339631347818379122 10411042 1 17904765832570656891 10670039 82 18335976528634625061 10674148 151 18186800280267935672 10835480 77 18200870785944879952 11089746 13 16128373787623966528 11135926 11 18040984130086840298 11273773 118 17023455365936316031 11315181 36 17489873764537188488 11408170 108 15912779276271313278 11524674 6 17846494841899837382 11719270 70 18060700572828098606 11796584 16 18411138061320461450 12107183 9 18262505988481483922 12643181 29 18410570695940063338 12788726 201 17988078877031023425 13914758 101 16056607512416639184 13964095 4 18408887330504947612 14251752 14 18334576832799260036 14251764 18 18187361021832823243 14257110 125 18408884028186741397 14856354 85 16008757917901810267 14933364 13 18408605859443616932 15021287 119 17240206551122142637 15042514 8 17975417125318993763 15183329 4 18408878529636838819 15230672 131 18334853879871138186 15778101 99 18410012139690459683 16087824 20 18337391522659364533 17093844 174 18411416241170584802 17844677 252 18264775530699553729 18335252 98 7997970189402076400 19611394 137 17823714130363485521 21033648 29 18058436754856856856 21236236 1 18340203090166051167 21267235 1 18263648527318633451 21279426 13 18341899558602135094 21421861 104 17750780091781562426 21756936 100 18411132538013345111 220451 1 17458620125507055850 23522609 53 17531545238604372860 23559900 14 18273209828883298440 249057 25 12679467525597694202 249057 3 18408886243620135748 3004659 81 18334856147871592632 335352 9 18411699898001465125 3545911 37 18412263939150833993 4073 2 18188492501260977258 4144715 1 18192151722897030936 4214541 1 18339360872168360961 4403749 210 17559382764591553934 4408954 64 15795993759521604467 5104073 3 18264200473227804264 5265222 85 18263935504490951942 5283173 99 18411979191240420777 5385378 56 18265621992293308979 559249 180 18411418440347236538 56616090 46 18410294705114350367 59682541 35 7997675498409855340 59755656 215 18340206302337092204 59755656 520 18334851723659801351 6327066 14 18261384496139605637 6328613 192 18335706074180603364 6371380 46 18413383250588283888 6669772 16 18201724994831702639 7226269 152 18273215283571015553 > 491.66 20.71 2.85 0.72 21.55 1.74 0.01 -8.59 1.07 -4.16 -0.07 -0.05 -0.13 1.16 > 1058.36 > 271 > 2 5 10 $$$$