4894565 -OEChem-03282405003D 51 54 0 0 0 0 0 0 0999 V2000 -4.9311 -0.7376 1.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0855 -1.1913 -0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -0.7402 -0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -1.9175 -0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 1.6350 -0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 3.8676 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 3.8917 -0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -0.1628 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 0.7495 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 0.3431 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 -1.5603 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 0.2478 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 2.1062 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7217 -0.7128 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 2.4783 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 -2.6136 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9261 -0.0081 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 0.0195 -1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 0.3397 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -1.7385 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 -0.4915 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 -0.4639 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8113 -0.7193 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4940 -0.6580 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 0.3673 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -1.7109 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 3.0956 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9822 -0.6287 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2665 -0.4786 3.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 -2.6076 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -2.5317 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -3.6143 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 -2.5511 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 0.1865 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 0.2131 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 1.1303 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -2.5664 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -0.6387 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 1.1850 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4339 -2.5151 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 4.1076 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 4.5057 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3122 -1.1458 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4418 -1.1138 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3563 0.4003 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 0.5834 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 -1.1246 3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9686 -0.7295 3.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 -3.0320 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3205 -2.8258 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8595 -3.0629 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 29 1 0 0 0 0 2 23 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 27 3 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 4894565 > 0.8 > 1 2 > 36 1 -0.36 10 0.11 11 0.11 13 0.07 14 -0.02 15 0.41 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 0.48 28 0.14 29 0.28 3 0.59 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.4 42 0.4 5 -0.57 6 -0.9 7 -0.56 > 4 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 3 5 6 15 cation 5 3 4 8 10 11 rings 6 12 17 18 21 22 23 rings 6 14 19 20 24 25 26 rings 6 5 8 9 10 13 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 004AAF6500000001 > 119.403 > 50.863 > 10 15 18335691785699538160 10050765 1 18122903119185945446 10076449 9 18131356302757244714 10411042 1 18410852183216295461 1100329 8 18337668749390426398 11315181 36 14129065798540323894 11963148 33 18410000049126725238 12166972 35 18129941294756795627 12236239 1 17775566455521160823 12422481 6 17916598539334639189 12516196 113 18411414020936359934 12623949 98 17560249033387886966 13009979 54 17631728408873899775 13140716 1 18193276514580757594 13782708 43 17604435223026531411 13862211 1 18410008840871025558 14117953 113 18343579647414794519 14840074 17 18272932730341118886 14849402 71 17416964105350233200 14955137 171 18411421747477017406 15131766 46 14259629605447977922 15183329 4 14490466478644501282 15324884 4 17533203405376405973 15927050 60 17692810806623938220 16087824 20 18194679260508847069 17492 89 18122903132414154374 1813 80 18272665531645906620 20028762 73 18201718504746013839 20721686 56 18335980982183700648 20771845 171 17607527126817133501 21033648 29 18129363952711220736 21236236 1 18340202977874558596 21267235 1 18412825794204015142 21756936 100 14836118823612677722 21796203 349 18120688891345350072 23522609 53 17773901816502769616 23559900 14 16371006360188992799 23569914 152 16972211290747328422 23569943 247 17984994695793228982 23845131 108 17334790677756351040 2747138 104 18410857685485743514 283562 15 18337951177738756329 3178227 256 18336555992495135347 335352 9 18410849984662285383 3383291 50 18334009519254668378 350125 39 18412545388342416704 469060 322 18340215097945162409 5104073 3 18195523697958695546 57527295 17 17969758845308488047 > 580.74 15.72 3.26 1.37 15.44 3.36 1.03 -10.38 1.93 -1.6 -0.65 -2.66 -0.32 0.3 > 1290.839 > 312.1 > 2 5 10 $$$$