71971 -OEChem-03292410243D 35 36 0 1 0 0 0 0 0999 V2000 -0.2478 -0.1081 -0.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 -1.8386 -0.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 0.1874 0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3473 0.2367 -0.0308 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0589 -1.0351 0.4338 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3120 1.1533 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 -0.6931 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 1.4276 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 0.2719 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -0.6777 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 1.6252 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -0.2708 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -2.1291 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 1.0842 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 2.0322 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -1.2660 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 0.7641 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -1.6440 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 0.7003 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 2.0979 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8731 -1.6138 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 -0.2203 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 2.0183 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 2.0282 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 0.4107 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -2.0034 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 2.3789 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 -2.6082 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -2.6387 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 -2.2982 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 1.4186 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 3.0875 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 -0.7963 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -2.0393 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -1.7337 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 71971 > 0.6 > 1 9 11 10 14 2 5 4 12 8 16 17 3 6 15 13 7 > 20 1 -0.36 10 -0.14 11 -0.15 12 -0.14 13 0.14 14 -0.15 15 -0.15 16 0.14 2 -0.68 25 0.36 26 0.4 27 0.15 3 -0.9 31 0.15 32 0.15 4 0.28 5 0.28 7 0.27 8 0.27 9 0.08 > 3.2 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 6 3 4 5 6 7 8 rings 6 9 10 11 12 14 15 rings > 16 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0001192300000001 > 42.4768 > 35.526 > 10608611 8 18409164402855603109 10799339 124 18409167718475163377 10922523 26 18333734589522584533 10980938 120 18341613750129711204 11132069 177 18411691102251080706 11471102 20 18412259528193066740 11471102 22 18335142041894845296 12251169 10 18412827979793683999 12382932 28 18343586247861480411 124424 183 18334289829819850893 12500047 106 18115020806019692613 12507560 40 18408039619481949845 12633257 1 18411709768020817363 12932764 1 18340496654568195957 13296908 3 18187364337310159792 13675066 3 18186242835729396777 13693222 15 18336548325550730699 14144814 61 18410858741683798465 14252887 29 18129945564397788798 14289901 80 18337670944018345200 14866123 147 16682885758022512106 14965852 173 18408882962053618231 15219456 202 18408603664625501989 15375462 189 18040989593105535794 15442244 35 18268148665012127888 15501101 241 18261388970978283772 15653759 3 18113900459231412913 15775835 57 18129949003969981256 16945 1 18271246023785456436 17804303 29 18260835860267267310 18186145 218 17988368164885300680 19049666 15 18117837690259022725 200 152 18129932468947161823 20279233 1 18409169883328480575 20281475 54 17894632582240354510 20361792 2 15068621625573830511 20645477 70 18411974745880580854 20871998 22 18126570025035170526 21065199 12 18335422395568775601 21501502 16 18338796831045339725 22169311 14 18333733502695418033 22854114 111 18413390955559314928 23402539 116 18272079479912654445 23557571 272 12103261838306107221 23559900 14 18335135380200316832 351380 180 18410570665759163193 42 15 18187650188979845001 5104073 3 18409450297332309865 69090 78 18411696582882655431 7364860 26 18271813388902091022 8809292 202 18187647977113840146 9709674 26 18410017641190664067 > 312.55 7.83 2.05 0.88 1.33 0.04 0.05 0.23 1.93 -0.74 -0.13 0.35 0.11 0.31 > 650.623 > 178.1 > 2 5 10 $$$$