16192289 -OEChem-05072411333D 53 56 0 1 0 0 0 0 0999 V2000 -3.5808 -4.2095 -0.4002 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 2.1548 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 0.1810 0.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -0.9525 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 0.5423 0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 1.3059 1.4624 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 2.9429 -0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7424 1.6385 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 0.8334 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 2.0755 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -0.5507 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 1.2795 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 3.5669 -1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -1.4948 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 0.9729 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 0.1674 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 2.2535 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -2.1650 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 -1.7415 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 1.3500 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -1.0287 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8183 -0.6113 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 0.1400 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 1.3363 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0063 -1.0425 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -3.0821 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -2.6585 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 -3.3288 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2130 0.1251 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 3.7748 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 1.0067 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 2.4719 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 2.7356 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 2.2794 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 2.8057 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 4.2346 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 4.1563 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 0.4591 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 3.0182 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 2.3103 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 -1.9714 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -1.9835 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -1.2263 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 -1.1038 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8571 -0.2748 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 -1.2963 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5937 2.2633 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5231 -1.9810 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 -3.6036 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 -2.8498 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5757 -0.6559 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6043 1.0781 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.0570 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 39 1 0 0 0 0 18 26 1 0 0 0 0 18 42 1 0 0 0 0 19 27 2 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 16192289 > 0.8 > 1 47 30 75 53 21 58 68 74 16 18 45 77 52 60 22 48 66 33 73 39 35 17 59 64 46 36 38 43 51 69 19 15 56 6 20 65 27 54 71 55 13 42 29 34 62 2 49 76 28 31 14 72 10 7 57 26 44 37 67 23 25 63 3 12 24 32 40 61 70 11 41 50 9 4 8 5 > 40 1 -0.19 10 -0.18 11 0.23 12 -0.3 14 0.05 15 -0.3 16 -0.02 17 0.14 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 0.26 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.14 3 0.59 33 0.36 34 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 6 -0.71 7 0.45 8 0.45 9 -0.18 > 6 > 8 1 2 cation 1 2 donor 1 4 acceptor 1 6 acceptor 5 3 4 9 11 12 rings 5 5 6 10 15 17 rings 6 14 18 19 26 27 28 rings 6 16 20 21 23 24 25 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00F7132100000001 > 61.0691 > 40.597 > 10050765 1 18268992171521274920 100830 39 18410292514474982546 10119406 146 18269846320067571542 10165383 225 18272655606767776217 10411042 1 18050567645170164479 11007060 377 18410569587163352481 11524674 6 17489586757563466607 12498461 61 18336255753587180058 14117953 113 18408039599067404253 14713325 29 18341893034668437015 14765038 42 18129114337706933785 14790565 3 18124034529092281976 14866123 147 18409445894864736986 15021287 119 17313108557621869500 15042514 8 18337674221521289051 15183329 4 18340477911906078638 15361156 5 18189065329812986014 15927050 60 18339359656429839914 19958102 18 18339079285501817950 20587220 17 17052498828894653137 21033648 144 18343010108866073956 21033648 29 18265318543895562704 21202864 24 18411140238309379909 21236236 1 18341893025719344798 21796203 349 17827960418100141857 22224240 67 18340774741596873825 23559900 14 18202557385605939840 25019877 29 17918003789074876431 255183 313 18339660987572396107 3610482 184 18041575710428744844 4073 2 18334860563346087914 469060 322 17022895783464419631 5104073 3 18340475760554562888 5171179 24 17700963607533287296 552612 73 18057598961963320312 57527452 28 15068633712419040793 59755656 520 18342740672070069224 6669772 16 18198627631462518294 > 564.63 15.65 4.17 1.14 28.42 1.9 0.19 -3.41 -1.25 -7.19 1.01 -1.36 -0.24 0.18 > 1234.147 > 311.4 > 2 5 10 $$$$