21972584 -OEChem-04242421583D 52 54 0 0 0 0 0 0 0999 V2000 4.2037 1.1722 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 0.1635 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 1.5976 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 2.5576 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 -0.0895 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -1.0023 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 0.5027 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 0.5060 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -1.8393 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -1.8131 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 0.3464 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 0.3515 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 -3.1320 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -3.1068 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 0.9364 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -3.9392 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 1.4732 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 1.8699 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 1.6650 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 0.9879 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 0.7922 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 -1.1569 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 -0.7513 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 0.0039 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 1.5657 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 1.5694 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 0.0107 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -2.1143 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 -1.2573 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -2.0892 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 -1.2134 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -0.7176 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 0.8352 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 0.8442 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 -0.7122 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -3.7372 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 -2.8924 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -3.6941 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -2.8664 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7011 0.7476 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 2.0252 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -4.8234 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -4.3006 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 1.6828 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 2.9276 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 2.7081 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 1.3344 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 3.3708 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -0.0729 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 1.2671 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 0.9387 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.2761 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 4 48 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 21972584 > 0.8 > 1 10 6 15 8 14 7 5 2 11 12 4 9 13 3 > 12 1 -0.56 17 0.55 18 0.37 19 0.37 2 -0.79 20 0.28 21 0.28 3 -0.79 4 -0.85 48 0.4 5 0.37 6 0.37 > 7.6 > 6 1 1 acceptor 1 4 donor 4 2 3 4 17 cation 6 1 3 18 19 20 21 rings 6 5 7 8 11 12 15 rings 6 6 9 10 13 14 16 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 014F466800000001 > 50.9711 > 30.446 > 10382601 240 18270414780157461297 107951 10 17750816500530864990 11370993 70 15626226831376920165 11578080 2 17171802445165365949 11680986 33 17904757782872990129 12553582 1 17835249939521055527 12592029 89 18335414673470524987 12644460 14 18200604583913487027 12788726 201 17546997989336854034 13083527 12 18122038937116056043 13132413 78 8357993202816509199 13140716 1 18411415133143317114 133893 2 18118980095624827352 13681431 1 18050004394004036351 14251751 93 18199184173503945383 14468879 13 15693461027117589984 15309172 13 18336547217475847377 15906896 17 17975977884052675178 16752209 62 18048588515132839746 16945 1 18408603625965346161 1813 80 17625546687851048039 18186145 218 18130227159032391889 18915476 22 18263634079306567149 19591789 44 18337393871509966571 20028762 73 17912372227687802823 20567600 347 18410008866567119439 20600515 1 16972791820048837552 20645476 183 17823420585732392652 20645477 70 18338226052083943295 20832881 197 17774458083296764264 20905425 154 17980765935316564348 21421861 104 18123196705717054617 21524375 3 18338515356205980415 22907989 373 17686632641775232167 22956985 138 18115025199492656074 23419403 2 17616871708332012434 23559900 14 17751075817058859851 2748010 2 18266477553271993726 3060560 45 18338785797316827124 4340502 62 18340498833055670523 465052 167 17532104967210599897 474 4 18410298016613081285 5845 1 17122799363778478091 59755656 215 18337955584760629245 6138700 20 18338804386753150318 633830 44 18131077068799369033 7364860 26 18270680835959044331 81228 2 17473254856768529939 81539 233 18334857199368459807 8272917 22 18262234418005058889 9925002 15 17767921533819883094 > 411.36 6.59 3.71 1.53 4.43 4.25 -0.01 -4.35 -0.01 -3 -0.09 0 0.22 -0.05 > 838.211 > 233.7 > 2 5 10 $$$$