6445539 -OEChem-05062416443D 54 56 0 1 0 0 0 0 0999 V2000 0.7375 3.2045 0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -2.7635 -0.9775 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6508 1.4451 -0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -2.5844 -0.2032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0204 -3.5684 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -3.6004 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -2.8094 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 -3.8141 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0109 -1.1278 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 -0.1677 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -3.9240 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 1.2643 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 2.0016 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3221 1.8259 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 3.3251 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 3.1493 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 3.8988 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 2.0560 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 1.1204 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 1.5357 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 0.7022 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -0.6772 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 1.3142 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 -1.4663 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5515 0.5250 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4395 -0.8652 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -2.7581 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -4.5780 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -3.3151 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 -4.4016 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -2.6619 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -1.8108 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -3.0214 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -3.7147 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 -4.8377 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 -0.9966 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -0.8814 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 -0.3021 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -0.3883 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 -4.8709 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -3.8203 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -3.9913 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 1.2524 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 3.9745 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 3.5959 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 0.4741 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 4.9291 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 0.1249 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 2.5540 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -1.1892 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 2.3958 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -2.5490 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5266 0.9928 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3275 -1.4796 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 6445539 > 1 > 1 8 10 43 25 45 17 3 19 33 11 38 32 42 30 46 9 41 14 18 35 39 34 29 21 13 15 7 4 24 37 36 20 5 44 27 2 16 22 31 26 28 12 6 23 40 > 34 1 -0.57 10 0.14 11 0.27 12 -0.14 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.62 19 -0.14 2 -0.81 20 -0.18 21 0.03 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.55 4 0.27 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 7 0.27 > 8.2 > 6 1 1 acceptor 1 2 cation 1 3 donor 6 12 13 14 15 16 17 rings 6 2 4 5 6 7 8 rings 6 21 22 23 24 25 26 rings > 26 > 1 > 0 > 1 > 0 > 0 > 1 > 2 > 006259E300000001 > 67.3137 > 30.446 > 10462674 296 17264403727681590230 10483366 6 18199449100699477063 107951 10 18338798910168174855 10940486 97 18335707160834021868 1100329 8 17976254643371800162 11227688 84 17476076208000506934 11513181 2 18058442110866393342 11756154 5 18188492509513301971 12553582 1 17401203868801740277 12788726 201 18336815502613364563 138480 1 16969421812683353883 14028597 1 17415850098440214497 14251757 5 18410292527629098448 14363568 33 16893442840336681930 14461889 52 18201144539176722760 14659021 117 18198040672609594160 14790565 3 18122064191455373152 14844126 61 18341047522842079363 14866123 147 18409731759714326867 15042514 8 18336832008731572609 15250474 111 18334845096773222522 15322534 239 18409160000466794871 15400415 2 18193556671219663008 15664445 248 17045423367926046063 15927050 60 18267862788458557079 15961568 22 16754367216742360859 16719943 64 18338233756595921546 17627616 140 18117832197022614707 17859628 97 18265331712037652729 19315092 285 15908253973472964887 21133410 171 17331900388294527710 23466295 7 18189906477208415177 23559900 14 18342728633683713224 3383291 50 18411973685498749891 338550 245 18334020480147532420 38695281 34 18119810209671623113 395649 100 18335704954063875574 4058900 60 18048602512463185205 4073 2 18410572895258757104 469060 322 13695881362537890467 474144 1 17752183025484419378 5265222 85 18336836303303866500 5309563 4 17760934339056766306 56633871 153 17836935859981852931 59755656 520 18262518087815683052 613672 6 17760911231900053427 6437827 68 18339923715138230302 > 519.24 12.42 6.35 1.07 25.03 3.22 0.02 -4.07 0.99 -9.1 -0.99 -0.8 1.32 0.28 > 1092.734 > 290.8 > 2 5 10 $$$$