68820331 -OEChem-05032422513D 46 50 0 0 0 0 0 0 0999 V2000 3.3409 2.7911 0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 2.0962 0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -1.0748 -0.9045 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 0.8983 0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 -2.4290 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 0.8336 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 0.5626 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.0486 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 1.3325 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 2.3754 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -0.7198 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -0.2377 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 -0.4591 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 1.6055 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 1.6510 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 3.6870 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 -1.9994 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -1.4743 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 -1.4482 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -1.7908 -2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 2.9622 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 3.9780 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7455 -3.0168 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 -2.7437 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 -1.3197 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1165 -2.0292 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -1.7192 2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1385 -2.2631 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 -1.2548 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 2.8611 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 1.3016 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 0.9122 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 4.4886 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -2.3695 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5631 -1.2365 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 -1.4672 -2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 -2.8753 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -1.5981 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 3.1896 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 4.9955 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 -4.0347 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8249 -3.5526 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 -0.9035 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -2.1722 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -1.6109 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -2.5908 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 30 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 26 1 0 0 0 0 5 28 2 0 0 0 0 6 7 2 3 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 29 1 0 0 0 0 13 19 2 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 68820331 > 0.6 > 1 9 12 3 2 10 11 6 4 8 5 7 > 43 1 -0.57 10 0.1 11 0.03 12 -0.15 13 0.12 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.6 20 0.37 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.16 29 0.15 3 -0.57 30 0.4 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 0.1 7 -0.01 8 0.07 9 0.03 > 2.4 > 11 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 4 donor 1 5 acceptor 5 4 7 11 13 14 rings 6 11 13 17 19 23 24 rings 6 2 6 8 9 10 12 rings 6 5 18 25 26 27 28 rings 6 9 10 15 16 21 22 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 041A1D6B00000001 > 134.8751 > 55.935 > 10254770 206 16819384654928907602 10616163 171 18341888550801006262 1100329 8 17541936486211097971 11796584 16 17168979153230839003 11991303 11 17969787359169338909 12422481 6 18129117670706881371 12549972 3 17915717826368586744 12553582 1 18195804287333314270 12788726 201 18262256489430738007 13140716 1 18341054016790562777 13383661 66 16662080086021171779 13540713 4 18341601591383634656 13544653 18 18335140942156507071 13690498 29 18341063925855018014 13692114 37 17983590606991472137 13911852 28 18337673139374835387 13911987 19 17687729954649492604 140371 6 17971200458658728184 14150023 79 17254830876675520709 14790565 3 17328871405194524397 14840074 17 18128825333198593047 14866123 147 18191587437293306411 15042514 8 18337675222328277549 15361156 5 18335152976575807654 15775530 1 17769680627901415535 15927050 60 17975974268291364835 17492 89 18410290298815488574 1813 80 18269853062859498165 18393751 57 17693356151580695568 19301679 30 18336837471914461027 21279426 13 18260818294747897223 21478907 32 18410573998453240365 21703447 108 18337658793956512458 221490 88 18411136910115803520 23559900 14 18269824334229859048 335352 9 18053658075865605580 3737641 26 18340493364892369786 4015057 19 18127951066841729445 4073 2 18264488395762873802 44062 13 18266460897784413262 460360 51 18199763469907274700 463206 1 18191866949011474674 5104073 3 18341041935706696104 513202 73 18410016507329743731 5309563 4 18337392763503629179 56633871 153 18269559506457087043 59755656 520 17971465205407740957 6004065 56 17977659033527317771 70251023 43 18051394465276724719 7399639 24 18197203953252244392 79837 15 17909274585314335409 9709674 26 18269549451589922620 > 550.43 11.47 4.69 1.19 7.17 2.91 0.02 -8.6 2.6 -3.25 0.16 -1.4 -0.84 1.65 > 1242.948 > 287.8 > 2 5 10 $$$$