213043 -OEChem-04262404503D 48 51 0 1 0 0 0 0 0999 V2000 -2.9801 -0.2940 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 2.2690 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 3.8816 -0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 -0.0980 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -2.2486 -0.4345 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 1.8147 0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -2.0049 -1.9774 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -2.4056 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 -2.4478 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 -3.6947 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 -1.7178 0.5830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6899 -2.2178 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 0.4369 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -1.4503 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -0.0741 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 0.7535 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 1.7663 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 0.2690 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 2.0790 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 2.5851 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 -0.3231 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 0.4261 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 1.6363 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -1.6585 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 4.1392 -1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -1.4217 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 -2.2755 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 -2.3670 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3622 -2.0057 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -4.0911 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -4.4512 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 -1.9213 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -3.2449 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -1.8641 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 1.0868 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -0.4503 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 2.7387 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -2.3444 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 1.1028 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 2.4137 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 0.9544 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 3.6133 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 3.8382 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 5.2140 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 2.3233 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 2.1396 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 -1.4250 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 -2.9957 -2.1665 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 17 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 22 2 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 26 2 0 0 0 0 6 22 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 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 24 38 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 213043 > 0.8 > 1 47 31 25 41 46 7 27 42 19 17 36 40 37 13 23 33 20 32 4 35 12 11 34 28 3 6 39 44 15 5 8 22 9 24 45 16 43 26 30 2 21 14 29 38 18 10 > 39 1 -0.36 10 -0.2 11 0.51 12 -0.29 13 0.08 14 -0.18 15 0.03 16 -0.14 17 0.08 18 0.29 19 -0.15 2 -0.36 20 0.08 21 -0.14 22 0.41 23 0.28 24 0.16 25 0.28 26 0.72 27 0.1 28 0.1 29 0.1 3 -0.36 30 0.1 31 0.1 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.62 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.62 6 -0.9 7 -0.9 8 -0.19 9 -0.2 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 4 4 5 7 26 cation 6 1 11 12 13 14 15 rings 6 13 15 16 17 19 20 rings 6 4 5 21 22 24 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0003403300000001 > 113.7957 > 45.711 > 10498660 4 18114742638115325120 10764073 3 16898265912490415427 10906281 52 17900535988955840329 11477941 20 18191332484150833124 11578080 2 17632002130822757744 116883 192 18266727160102785363 12160290 23 18190452766873361209 12553582 1 18262235641912723795 13583140 156 15912760721522068347 13690498 29 18267608835348183622 14790565 3 18123467168904708881 14863182 85 17478039927135913137 14955137 171 18262821639172260921 15210252 30 17895467132734607844 15475509 8 18412546514251199479 15664445 248 18191857044969182672 17357779 13 18265888232446189443 1813 80 18267021837666799011 20775438 99 17836600332714622237 20871999 31 18334851740665389211 21285901 2 18120354708819729775 21344244 181 18057587812438794303 21401589 2 11458423557087705183 21475661 188 11242508039077676010 22182313 1 18127952278079743385 22393880 68 18338243661545315310 22620623 9 18412266112193237291 22907989 373 18337962177261050700 23379529 103 18131080303152447054 23557571 272 18336822078519407680 23559900 14 18340483371015233808 23566358 2 18117821412554887269 26353 1 18187922953768336357 2748010 2 18262780974079342169 4280585 95 18264476463937556730 4394409 98 16680654862115818350 44062 13 18197786509631235966 46194498 28 17829876991278799935 484985 159 17272032873309009034 6913067 236 18198896101836704850 9709674 26 18410016563327485250 > 497.54 8.76 4.68 1.6 4.89 2.91 -0.23 -7.94 -4.96 -3.21 -2.1 0.36 -0.26 1.05 > 1083.545 > 270.4 > 2 5 10 $$$$