3574966 -OEChem-05181312113D 59 63 0 0 0 0 0 0 0999 V2000 -8.3486 -4.5725 0.0407 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 0.8174 1.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9827 -0.5564 -1.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 1.0705 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 0.5781 -0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 0.4189 -0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 2.1640 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 0.9220 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 2.1927 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0111 -0.1080 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 -0.2360 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 -0.3656 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 -1.2633 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.3548 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 3.4267 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 -0.5467 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 0.7777 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -0.4027 -2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -0.1401 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 4.5751 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 4.6107 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 0.0088 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6348 -1.0608 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -0.2140 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 0.0484 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -1.6907 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -1.9581 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0534 -1.7315 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3826 0.6480 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 0.2074 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3607 -2.8080 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8983 -3.0754 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8705 -1.7216 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1999 0.6577 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5468 -3.5003 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4437 -0.5271 2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 -1.2059 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 3.3589 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 3.4814 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 -0.5690 -3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.1045 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 5.4932 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 5.5585 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5554 -0.3353 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7095 -1.2241 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 -2.0219 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -0.2438 -3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 0.2221 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3926 -1.1624 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5661 -1.6400 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6107 -2.6673 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1983 1.5755 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 0.5365 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 0.1650 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8659 -3.1391 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0436 -3.6145 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0601 -2.6440 2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6463 1.5879 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0800 -0.5194 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 17 2 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 53 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 37 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 26 2 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 16 28 2 0 0 0 0 16 29 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 31 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 50 1 0 0 0 0 28 33 1 0 0 0 0 28 51 1 0 0 0 0 29 34 2 0 0 0 0 29 52 1 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 33 36 2 0 0 0 0 33 57 1 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > 3574966 > 1 > 1 12 10 7 13 8 6 2 9 11 4 5 14 3 > 54 1 -0.19 10 0.31 11 -0.15 12 0.1 14 -0.15 15 -0.15 16 0.1 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.37 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.37 50 0.15 51 0.15 52 0.15 53 0.37 54 0.06 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.51 8 0.09 9 0.31 > 7 > 10 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 6 12 18 19 22 24 25 rings 6 13 26 27 31 32 35 rings 6 16 28 29 33 34 36 rings 6 4 7 8 9 10 11 rings 6 7 9 14 15 20 21 rings > 36 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 00368CB600000001 > 141.1437 > 50.785 > 10 15 17988918956456258956 10100884 174 18189049957335016587 10391435 84 18201999893664440565 10411042 1 18266745861097234677 11103572 95 18192990422994680426 11135926 11 15719393889042528992 11181472 205 9943263544964512774 12758862 11 18058449807569112945 13008946 119 18054229818261290321 13383668 254 15698279989372345281 13974486 7 18124307462256208823 14068700 675 18261962946492744237 14359421 15 18043526317510174915 15419008 91 18129934582330378444 15461852 350 18409739447948211004 15554971 5 17530687602649899172 1577012 14 17458923548146697708 16989713 51 18273216417769247943 1754908 1 17917996075055220658 17686467 74 18340483460677225568 19303781 99 18267016340493990407 19304144 158 18270960137666440374 20609170 45 7996602401738499816 21095123 293 11815906664625628642 21130935 74 18337670794686532898 22002106 203 18057598962158823687 22149856 69 16845310327815382130 249057 25 17822024107191601364 25242607 90 18199753721144662443 2747138 104 17275112712952506672 3711267 37 10807933791146977202 397830 11 17989205950091503004 4339292 15 18272362110204023127 437795 160 18409161117532214912 4403749 210 18131062697753979141 44280117 145 18410857663668541581 44389302 135 17970336024842652306 44880568 143 18341340994238181836 6700243 42 17769699431659056853 > 707.8 34.25 4.62 1.86 52.54 2.37 -0.3 -24.29 9.92 -18.89 0.16 4.96 -0.76 0.23 > 1574.161 > 378.6 > 2 5 10 $$$$