24551962 -OEChem-04262402373D 56 59 0 0 0 0 0 0 0999 V2000 -4.7137 -1.6227 0.2910 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 0.8294 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 2.0693 1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 -0.8879 -0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 2.4088 0.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 0.3318 -1.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4854 -2.4969 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5199 -0.9794 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 -2.9070 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 -0.4174 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -2.3388 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -0.1074 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 -0.6530 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 1.2156 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 1.4475 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 0.1245 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 1.9930 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 2.2787 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 1.9532 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 3.0682 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 1.2686 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 0.1765 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 -0.2622 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -1.4268 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7791 -0.3248 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3883 -2.1930 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1437 0.0203 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7316 -1.8300 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1067 -0.7381 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4738 -2.8667 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2432 -2.9526 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2329 -0.6933 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8770 -0.5388 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7648 -2.5462 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 -3.9997 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8363 -0.7338 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2127 0.6760 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 -2.5815 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 -2.8242 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -1.6744 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 1.6546 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -0.3158 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 3.0212 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 1.8491 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 3.2941 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 4.0015 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 3.3019 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 2.4067 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 1.9853 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 0.4062 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 0.8743 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -0.6853 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1028 -3.0468 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4479 0.8714 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4922 -2.4098 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1564 -0.4707 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 23 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 42 1 0 0 0 0 17 43 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 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 24551962 > 1.2 > 1 62 34 4 115 70 64 3 43 59 31 111 90 10 68 58 57 63 122 47 35 60 80 103 9 20 45 123 72 85 120 93 40 42 61 91 118 41 82 22 65 77 99 117 36 97 11 84 79 21 87 109 54 107 26 81 101 14 69 98 104 67 17 96 6 121 2 33 106 73 53 37 86 89 23 27 71 124 18 113 88 25 30 105 32 56 102 110 5 50 114 49 28 16 75 12 52 46 78 48 74 38 100 94 24 108 19 76 83 112 39 92 95 51 13 66 116 15 29 7 44 119 55 8 > 34 1 -0.08 10 0.37 11 0.37 12 0.1 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.44 19 0.57 2 -0.56 20 0.3 21 0.34 22 0.46 23 0.2 24 0.04 25 0.23 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.66 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 > 9.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 5 1 6 23 24 25 rings 6 12 13 14 15 16 17 rings 6 24 25 26 27 28 29 rings 6 4 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0176A21A00000001 > 75.6234 > 40.681 > 10 15 11671781567901016693 10258705 36 18041853925595038707 10299344 5 18260832631311768797 10429389 143 11455899040574207291 10625338 86 14261353527140729435 10674148 151 17967529074097383177 10753850 27 18411134732151016828 11135609 99 18410573998891266142 11273773 46 18334295358065545371 11297750 10 18343010091037787584 11409948 41 13912867681242714968 11409948 8 18339348735825055680 11456790 92 18131080346534091259 117089 54 18055926385929748550 11991303 11 12612756847868539937 12592606 108 18341891927062467559 12758862 56 18335413591450223993 13008946 282 16773225331195907016 13150687 139 12396579594645873152 13668630 136 18187643587720541150 13673619 4 18333166180919327669 13947934 56 18410008802406756581 14347424 109 17703510003797237385 14359421 15 17822007562957024146 14400156 162 18335430080399353091 14428016 204 11455886979393118424 15183329 4 16950559986961627009 15198563 99 16588290680398223509 15230672 131 18114174238455359339 15320294 125 18060133245400637494 15352257 5 18187648059346173979 15419008 145 17989214716563243081 15510800 12 18410019814565441798 17134984 74 17821723923775140594 1754911 235 10737285749371391491 17852330 53 15410066041366065582 1818759 1 18410295796299852654 18643901 69 17676487242370761391 19301679 30 17916878919168523196 19841028 212 18334857221439460490 20028762 73 18341050723453012878 2026 5 18261108543536483907 21095123 293 11815602117701568306 21130935 74 18196656422779697467 21267235 1 18410292493532967796 212700 22 18336820914615503186 21344244 181 17968098654715230602 21792934 111 18059848463447145425 23569943 247 18343298176744028639 23576562 1 11819579055116110319 24771293 8 10952057766967916427 2851757 41 18335990787557770082 3004659 81 18113333124264068876 306946 40 13758078447132218987 3178227 256 18273497900686974559 3383291 50 18412262839444794035 406291 66 18410010997234992282 4149490 64 18188206615374082368 4169191 19 8502381040238758063 439807 62 18408605872323094733 4461854 278 17704070694761690774 44880168 125 18338506552261502399 44880568 143 17313097515467128860 54039377 194 18410575072232169934 5470011 282 18041002864664958268 5718773 13 18409167684590055052 5719381 82 18040995137586626498 6126387 218 17775282747425207089 6438161 24 18410008853449738453 9689198 14 9655573032910694320 9962374 69 17988633155930458725 > 573.97 31.93 3.18 1.13 19.32 0.28 -0.22 -30.17 -2.28 -4.17 -0.71 0.34 0.44 0.99 > 1209.605 > 324.4 > 2 5 10 $$$$