60193913 -OEChem-04182421523D 72 76 0 1 0 0 0 0 0999 V2000 3.4974 0.5698 3.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -0.8056 -2.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 2.4345 1.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 -2.2815 1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 4.6269 -2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 -0.2751 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -0.8160 0.6009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 3.8538 0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -0.5119 1.3173 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9077 0.9145 1.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2796 0.7762 -0.4516 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5397 1.7891 0.6760 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7443 -1.2976 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.1455 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 1.3922 2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 -0.9854 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 -2.0187 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 2.7114 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 -3.1575 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -1.4099 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5026 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 -1.4231 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -2.8436 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 -2.2751 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 -0.9819 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 -0.0725 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -1.5461 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 4.8924 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 -1.3168 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 -2.2305 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -1.6169 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 4.6355 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9250 -2.8564 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5045 -2.9168 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 4.3947 -3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -1.0608 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 0.9151 2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 1.1927 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 2.3911 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -2.3442 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 -1.3093 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 2.4271 2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 1.3283 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -2.4683 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1909 -4.1064 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -3.2802 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 -0.3711 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 -1.4055 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 1.2477 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 -2.0935 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -3.7308 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6230 -3.0868 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1277 -1.7045 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 3.9707 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 0.2827 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 0.8903 4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 5.8307 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 4.9565 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -1.9559 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6256 -0.2779 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0142 -2.3660 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6751 -1.6758 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7583 -0.7915 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 5.4282 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 3.6711 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5952 -2.2811 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8764 -3.8721 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0483 -3.7507 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5801 -3.1198 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 3.4195 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 5.1870 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 4.3980 -4.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 56 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 28 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 21 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 M END > 60193913 > 1.2 > 1 3 10 9 5 8 7 11 6 2 4 > 33 1 -0.68 11 0.44 12 0.06 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.06 18 0.57 2 -0.57 21 -0.15 22 0.62 25 0.01 26 -0.15 27 -0.14 28 0.3 29 0.14 3 -0.57 30 -0.29 32 0.28 33 0.14 35 0.28 4 -0.57 49 0.15 5 -0.56 54 0.37 55 0.15 56 0.4 6 -0.66 61 0.15 7 -0.47 8 -0.73 9 0.3 > 11.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 17 19 20 23 24 rings 6 27 29 30 31 33 34 rings 6 7 14 21 22 25 26 rings 8 6 7 9 10 11 12 13 14 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C7900000001 > 86.2908 > 55.83 > 10169797 241 17173781931753899035 10258939 38 18411689986013355970 11297750 10 18272366439383046328 11331351 85 18343309171764763265 11991303 11 17756436958562581205 12107183 9 17916604059291196795 12788726 201 18189617137935835739 12988421 55 16410086370921580720 131258 43 18194147280545375054 13533116 47 17775288317180768603 13540713 4 18128798790902447752 13690498 29 18338802216982341374 13757389 114 15092297774764211199 13911987 19 17832734600804096124 14114206 34 17676780785899768385 15324884 4 17985234466657593828 15420108 30 17260448792371277912 15775530 1 17986087657721459576 1813 80 18342744030560499211 18365409 1 18048325440033883397 19301676 85 16181312721154937534 21049683 271 18272097153623670140 22182313 1 17915434161543980616 23559900 14 18194688292017240643 244849 19 17914871194278626088 24771750 20 17178011791344902373 3103668 31 18263085410383811661 3380486 145 17557668551899939124 3388396 114 17753931399692285948 4066623 53 18334860549495919716 4409770 3 17979925908253952365 463206 1 18412270561822717030 5104073 3 17059506269754313395 9658208 31 17975957788006218533 > 675.99 12.26 6.02 2.53 5.77 9.72 -0.42 -19.14 2.14 3.03 3.45 -1.7 1.47 4.21 > 1445.772 > 371.6 > 2 5 10 $$$$