66901658 -OEChem-04252404393D 51 54 0 0 0 0 0 0 0999 V2000 7.1466 0.0557 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 4.8557 -0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 0.5223 0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.0857 0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -0.8345 0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 -0.6636 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 -0.0204 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 1.3663 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 1.2759 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -0.7921 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8170 0.5626 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 0.3257 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 0.5107 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 1.3313 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 0.6781 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 2.7347 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -1.3469 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0015 1.4661 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 3.4975 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -2.7828 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 2.8621 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 -3.3978 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -3.5589 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 -4.7892 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 -4.9501 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 -5.5653 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 5.5710 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 0.7924 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 -0.7090 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 1.7246 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 2.2409 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 1.8833 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 1.9810 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 -1.1459 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 -1.6700 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7460 -0.2690 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6406 1.2066 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -0.3147 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 -0.3235 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 1.9966 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 3.2672 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9805 0.9920 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 3.3876 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 -2.8218 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -3.1099 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -5.2686 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 -5.5549 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 -6.6486 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 6.6382 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 5.3849 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 5.3652 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 66901658 > 0.8 > 1 44 13 24 17 50 11 22 47 36 15 29 2 12 32 43 14 10 20 46 25 18 38 33 34 8 49 5 6 7 42 16 41 19 3 48 35 4 37 27 39 45 26 30 40 28 31 9 23 21 > 34 1 -0.56 10 0.28 11 0.28 12 0.37 13 0.41 15 0.31 16 -0.15 17 0.62 18 -0.15 19 0.08 2 -0.36 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.81 4 -0.87 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 0.27 8 0.27 9 0.27 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 3 4 5 13 cation 3 5 6 17 cation 6 1 3 7 8 10 11 rings 6 14 15 16 18 19 21 rings 6 20 22 23 24 25 26 rings 6 5 6 13 14 15 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03FCD69A00000001 > 90.5072 > 50.925 > 10050765 1 17546444484993196797 10319688 45 18266178520410688691 10411042 1 17977665638701793739 107951 10 18270681952608116591 10940486 97 18261684744049329588 11014199 57 18192432089835657676 11049842 53 17901977165426854412 11056379 131 18410296943034664166 11763715 3 17829631786815367060 11796584 16 18339925923326485354 12107183 9 17763763374608013819 12293681 160 17773026454179620624 12788726 201 18339341038210289751 13540713 4 17395028552525173513 13540713 5 17409070406938873493 13690498 29 18196390319205986102 13757389 114 18335714818670669516 13785724 45 17762633071784601243 138480 1 16969421812657220459 13911987 19 18262217951633489117 14790565 3 18122343471661025866 14844126 61 18336262461091434067 14849402 71 16827846488116064681 14866123 147 18339929337250947275 15042514 8 18266180706950092203 15230672 131 18192999223762835462 15250474 111 18260534642275995922 15347591 1 17474106498374010021 15400415 2 18266740173922932892 15439362 3 17544193779689050117 15927050 60 18268990895478248559 16087824 20 18409727384055223007 16719943 64 18339359652387125346 17492 89 18193839477920136724 17980427 26 17763732196859455629 19958102 18 18337102359547645932 20101258 96 18193278713545867793 21033648 29 18270388392016480496 21796203 349 17323833386864767650 23559900 14 18343578556419514088 24771750 20 17761223119851176823 249999 5 17690281508899697489 255183 313 18270983309727172163 283562 15 18341889642203390193 3103668 31 18263071271514834959 3383291 50 18410853270233034785 3610482 184 17823154435736895606 4015057 19 16845276251307992368 4073 2 18412261758103733866 4144715 1 18342176683568642576 44062 13 18411985784595429602 4409770 3 18335131038552844167 508706 21 18343021112350253414 5385378 56 17835247740260735233 563151 97 18194108622078208117 56633871 153 17837501013063788035 613672 6 17691943265742287242 6673363 416 17833001808258866412 6700243 42 17766883685189992532 6898599 12 18335143098647211268 77188 2 17833550472253098981 7970288 3 17761772167270936322 79837 15 18411144606132786643 9981440 41 18264213504628383641 > 523.98 12.9 8.41 0.79 35.94 4.06 0.01 -5.31 -0.31 -17.63 0.19 0.67 0.18 1.35 > 1135.228 > 284.7 > 2 5 10 $$$$