303872 -OEChem-05112407363D 39 41 0 0 0 0 0 0 0999 V2000 6.7056 -0.5808 0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 2.4088 0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -2.8570 -0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 0.2710 -0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 0.8330 -0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -0.7271 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 1.1775 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 1.0196 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -1.4865 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5797 0.3728 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.0816 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 0.2628 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 1.2003 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 0.6383 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -0.7354 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -1.0513 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -1.6470 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 1.4955 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 -1.2549 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6695 0.9756 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8731 -0.3969 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -1.4876 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 -0.2424 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3372 1.7512 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 1.8874 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 1.5684 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 1.7686 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -2.1875 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -2.0674 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -0.1441 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4457 1.0406 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -0.4350 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 -0.6663 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 1.8425 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -1.7657 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 2.5694 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 -2.3215 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5200 1.6420 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8820 -0.7991 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 303872 > 0.8 > 1 22 9 27 25 6 11 21 28 20 14 24 29 26 13 23 4 16 8 18 12 2 3 7 19 5 15 10 17 > 27 1 -0.56 10 0.28 11 0.37 12 0.11 13 0.47 14 0.09 15 0.09 16 -0.14 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.57 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 5 -0.87 6 0.27 7 0.27 8 0.27 9 0.28 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 1 4 6 7 9 10 rings 6 12 13 14 15 16 17 rings 6 14 15 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0004A30000000001 > 50.5173 > 45.693 > 10299344 5 18260269638461486830 10411042 1 17980198905820217863 10595046 47 18335140904050518364 10968037 39 18333452062125821005 11315181 36 18060423533893000673 11524674 6 17132113550078953454 12107183 9 17687460166452146440 12166972 35 18040438806415601068 12236239 1 18113901567485865116 12516196 113 18060699498769516376 13167823 11 18334011688333756922 13288520 33 18412263952246712933 13533116 47 18261108548463785026 13551218 46 18336827494040813226 13862211 1 18412824716220010247 14251764 18 18411984672029893563 14341114 176 18411140242862920516 15042514 8 18265898137237100251 15183329 4 18410011026877231042 15250474 111 18336815477382078842 17834072 33 18334013904658252852 17844677 252 18411705396113887928 17857418 61 18409727366031198578 1813 80 17095529452944261182 19489759 90 17418377982444545409 20281389 69 18335138695741262388 21267235 1 18337397140528347779 220451 1 18261115175508378790 22061861 79 14490464258694711186 2297311 6 18201446873860049660 23035841 295 18408041809988864160 23402539 116 18272083907723087381 23522609 53 18193024619050089644 23536379 177 18334858307659887352 23559900 14 18270674389287285256 3004659 81 18408045100756544254 335352 9 18411698808023926605 34797466 226 17846225488302108300 350125 39 18409729551842803420 351380 3 17967246490744413690 3545911 37 18412827980168301868 4073 2 17969225697948406962 4214541 1 18410573985563135196 4325135 7 18259988180764697108 5104073 3 18270966854884476481 542803 24 17821729446712504148 559249 180 18408318869749834811 59755656 215 18272377438657420686 59755656 520 17095522915677183883 6327066 14 17898844648780065949 67856867 119 18263647428055075132 7226269 152 18059859441742009913 9965369 4 18410291372013831442 999808 66 17822303417889799803 > 404.6 17.19 1.98 0.69 19.53 0.47 -0.02 0.76 -1.06 -1.45 0.02 0.33 0.04 -0.98 > 866.24 > 222.3 > 2 5 10 $$$$