24744859 -OEChem-04262401403D 43 45 0 0 0 0 0 0 0999 V2000 -7.8480 0.1290 0.7144 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0095 1.0610 1.4402 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9705 1.7812 -0.4151 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -1.8831 1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -0.2600 -0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 -1.0569 -0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 0.4060 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -0.0607 -0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 -0.3300 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 0.6392 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -1.3418 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -0.1343 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -2.0456 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -1.0638 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 0.3474 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 1.2314 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8618 1.1467 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 1.7061 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -0.1108 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5133 0.9899 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -1.2613 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 0.9400 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 -1.3112 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 -0.2106 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 0.6924 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -0.8825 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 1.2897 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 1.2917 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 -0.8258 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 -2.0843 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 -0.7433 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.5594 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 -2.7164 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 -2.6575 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2070 -0.2532 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 1.4154 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9122 1.3083 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4430 2.3814 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 0.8060 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 1.8917 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -2.1561 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 1.8018 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3817 -2.2119 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 14 2 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 M END > 24744859 > 0.8 > 1 70 40 57 17 61 105 100 29 79 101 73 49 24 37 51 83 74 82 28 94 18 46 36 71 90 6 31 77 19 102 103 88 93 104 35 34 27 30 53 48 3 20 64 4 23 68 106 97 22 50 14 96 84 33 7 39 98 47 13 25 45 75 95 59 72 66 15 99 9 8 69 109 76 10 26 65 92 58 67 32 62 91 85 44 108 5 52 41 54 89 11 86 107 78 80 16 81 42 2 21 87 43 60 63 56 12 38 55 > 32 1 -0.34 12 0.3 13 0.3 14 0.69 15 -0.3 16 -0.3 17 -0.15 18 -0.15 19 0.12 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 1.3 3 -0.34 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.66 7 0.05 8 -0.55 9 0.26 > 7.2 > 7 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 5 7 15 16 17 18 rings 6 19 20 21 22 23 24 rings 6 6 9 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0179939B00000001 > 62.5969 > 35.522 > 10 15 17168147857936284460 10162869 55 17967810600571451559 10299344 5 8430319051873863820 106641 1 16153709851706804068 10670039 82 13614250269043436939 11315181 36 18131632284523563753 11524674 6 13767929026759428193 11638347 137 16877656843239364186 11646440 116 18259989275327898756 11724838 91 18040715891550184175 12616971 3 16732988660364478423 12838862 33 18041264527078948893 13073987 5 17749666277432421181 13533116 47 18336541621972432306 13668630 136 9511458922803038545 13673619 4 9799694800919048466 13685833 64 11458420237457273260 14123256 10 14333411155696332228 14170010 4 18186523194325808078 14216079 64 9151179753054207360 14251757 52 17632293480356341016 14251764 18 16081089298893392158 14251764 46 17676487255429502295 14394314 77 18271815558230841657 14461889 52 17894638062376155339 14556957 393 15410628020191790936 14933364 13 18202565081511827804 15048467 5 18273496771253032719 15183329 4 11743843568865534332 15352257 5 11458420237204670248 15690457 1 12612755735139147977 15716309 27 12973606650902598499 17093844 174 17967813839372119253 1768 124 13045936902882642376 17980427 23 18041278889286414110 18006028 8 8935001468981906814 18335252 114 16989123158820775600 20157964 124 17917994967332992342 2026 5 8213606405969174896 20281389 69 18334290955665674340 20735858 18 17168143442287923818 21033648 29 18270668901141539760 21130935 74 18335422322908389715 21150785 3 15913327996670949589 21315759 40 13118285862789737733 21623969 137 12973876001862009160 22224240 67 18186237346497695122 2297311 6 10087647004575552247 23576562 1 16629664288796358033 300161 21 18411699876769397015 33532 11 11674869001306208624 34797466 226 17989490701816900766 3545911 37 18333732407784751806 4073 2 18114186362731395514 4093350 32 18202003192669030286 4098825 35 16844740720124607684 4340502 62 16443063889945135298 437815 12 8935002576993882894 445580 126 18272359876978817322 445580 37 15841559552441880441 465052 167 11241972564430532434 5104073 3 17677889033026670465 5283156 175 14549026459956214588 5385378 56 18113614556834828842 543368 44 18344146978060536881 5758199 1 18408886239140266282 59682541 35 18187087282371683873 59682541 52 17203061716559215988 636775 72 18343018899941514225 6438161 24 10879996835729629020 > 465.99 23.25 1.71 1.07 3.43 0.3 0.05 -12.76 4.33 -0.54 0.35 -0.44 -0.19 0.69 > 991.167 > 259.6 > 2 5 10 $$$$