22997375 -OEChem-04192419203D 54 57 0 0 0 0 0 0 0999 V2000 7.2204 -0.1852 1.1912 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2727 0.9953 -0.6274 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0894 -1.1682 -0.7441 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 2.0432 0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 4.3072 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -1.8512 -0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 -4.3626 -0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -0.8158 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 1.5843 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 -2.8651 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -2.3576 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -3.7838 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -3.2916 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -0.6753 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -5.2794 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 0.5528 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 1.6886 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 0.6740 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.3380 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 2.9358 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 1.9328 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 3.0647 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 0.2343 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -0.8902 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 1.2577 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 -0.9914 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 1.1566 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 0.0320 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8194 0.8312 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 -0.0770 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 4.9660 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -2.3833 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 -3.4513 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -2.8886 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -1.5306 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -3.2184 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 -4.5814 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 -3.7215 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3158 -2.7110 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 -5.7387 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2279 -4.7775 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1002 -6.0985 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 -0.2339 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 3.8333 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -1.7004 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 2.1422 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8704 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 1.9627 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6541 0.2960 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6355 0.2013 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8787 1.1077 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 5.1245 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4504 4.3850 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 5.9395 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 19 2 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 22997375 > 0.8 > 1 3 2 > 35 1 -0.34 10 0.37 11 0.37 12 0.27 13 0.27 14 0.41 15 0.27 17 0.31 18 -0.15 19 0.62 2 -0.34 20 -0.15 21 0.08 22 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.28 3 -0.34 30 1.16 31 0.28 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.84 7 -0.81 8 -0.62 9 -0.62 > 6.2 > 9 1 4 acceptor 1 5 acceptor 1 7 cation 3 6 8 14 cation 3 8 9 19 cation 6 16 17 18 20 21 22 rings 6 23 24 25 26 27 28 rings 6 6 7 10 11 12 13 rings 6 8 9 14 16 17 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 015EE97F00000001 > 117.3349 > 45.852 > 10050765 1 18267584804541944776 10119406 146 18269843021205647334 10411042 1 18051131685960713991 10940486 97 18333737926765486668 1100329 8 18338517547335659585 11007060 377 18341052921658136481 11062273 19 17546156403786020431 11227688 84 17255974883937272438 11297010 23 17325753795871532989 11763715 3 17975432500362169941 12107183 9 17974279933779008890 12236239 1 18114747015188309168 12788726 201 18336253618133774523 13140716 1 18268993257699257129 13631057 29 18337389465464202346 13690498 29 18271529822613781118 13757389 114 18336557014338727460 138480 1 16753531588094323691 13911987 19 18190725476486478341 140371 6 17471570405287249097 14347332 77 18338800147298480726 14790565 3 18050004394172718081 14844126 61 18341328993450359643 14866123 147 18410577331659637883 15042514 8 18339364171109419667 15131766 46 15577001777647756948 15230672 131 18193280681475332814 15250474 111 18261380136531782162 15361156 5 18263381307754908342 15439362 3 17981326681967632430 15927050 60 18338517413490781003 16087824 20 18411136940818878079 16992752 21 18194692685900380758 1813 80 17768550617505310807 19301679 30 18338807821894245066 19427546 20 18409168839799224868 20101258 96 18266464393781979211 21033648 29 18268697325557459408 21133410 171 17402834285622685378 21236236 1 18412545448155135951 21478907 32 18194965377610954851 21639891 77 18131350855530932505 21703447 108 18125146393626490760 22311459 1 18411138026269574553 23536364 44 18192412260198596943 23559900 14 18271517680747029704 23929065 36 18268409369637765408 255183 313 18269295533634859211 3103668 31 18335411418697873791 3610482 184 17969243238462780324 38695281 34 18120934997572059753 4073 2 18410857660243680906 44062 13 18341618122612211878 4409770 3 18409445887049515047 504843 32 18263640672097509005 5104073 3 18340764949144993504 513202 73 18269000940979615646 5171179 24 17914888983542673233 5219985 13 18121217576150072557 5309563 4 18051130598928157019 563151 97 18049995607361266485 59755656 520 18336261249957713311 6058803 2 18259704498011460480 6669772 16 18128821828917184663 6698420 124 17986402083434395464 6700243 42 17769413648280898420 77188 2 17978510068274292573 7970288 3 18052256486361704014 9981440 41 18191874414328942769 > 584.48 14.93 6.22 0.92 31.88 2.07 0.08 0.3 0.62 -15.5 0.61 -0.11 0.43 -0.6 > 1275.546 > 321.4 > 2 5 10 $$$$