648856 -OEChem-04242406053D 37 40 0 0 0 0 0 0 0999 V2000 2.8352 0.8059 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 -2.0460 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 0.2337 -0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 0.1515 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1059 1.2726 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4343 -0.5175 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3666 0.8573 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -1.2985 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -0.4102 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -0.5116 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 0.8707 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -0.5467 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -2.7737 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -0.8433 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 2.0405 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 0.2127 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9269 0.6120 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 1.8813 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 0.1722 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -1.0049 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 1.4106 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 -1.0253 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 1.3901 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1888 -0.9335 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 -1.5243 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -3.1777 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -3.1768 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 -3.1475 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 3.0214 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 1.1666 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0100 0.5204 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9800 2.7623 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 -1.9709 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 2.3643 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -1.9982 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 2.3439 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8793 -1.9684 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 648856 > 0.8 > 1 7 6 5 4 3 2 > 32 1 -0.28 10 0.05 11 0.14 12 -0.15 13 0.18 14 0.71 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.02 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.04 25 0.15 29 0.15 3 -0.55 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.59 5 -0.42 6 -0.34 8 -0.18 > 4 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 3 4 6 24 cation 5 1 8 9 10 11 rings 5 4 5 6 7 24 rings 6 16 19 20 21 22 23 rings 6 9 11 12 15 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009E69800000001 > 57.1169 > 40.699 > 10 15 18040996280564833192 10050765 1 18122344580174116161 10299344 5 18131914867016378311 10411042 1 17978510829159815406 10595046 47 18341612594667386177 10835480 77 18335133147408348861 10968037 39 18410855469530421271 11315181 36 18273216396848272753 11524674 6 15913326923092689519 11638347 137 16732979808610552192 11719270 70 18342735200788629906 11724838 91 18334856151517661574 12107183 9 17620477913545008970 12166972 35 18259987076278425588 12236239 1 18272651246695144143 125118 31 18114183020977722925 12516196 113 18342175570496457033 12730499 353 18410577284398815890 12788726 201 17275110479120983939 12838862 33 18339906195718891968 13073987 5 18339643334803102337 13533116 47 18341328899071738490 14123256 10 18343865523772763496 14251732 16 18410012152380215219 14251764 18 18409446998633706885 14461889 52 18261111919401410442 14856354 85 16415478281824197357 14933364 13 18410856559940612845 15183329 4 18273496758558197833 15419008 145 18188759541111543120 15475509 35 16298933253351964210 15840311 113 17676493891623954692 17844677 252 18340212864678082484 18335252 98 18409735088583246843 18608769 82 18338234976783722475 19427546 62 18335705000834132194 20157964 124 18411702076103758810 20281389 69 18187362121102000732 21033648 29 18269263737986964800 21150785 3 17775565364678368199 21267235 1 18341055129767100902 21315763 28 18410855451543508481 220451 1 17060616694603130119 221357 26 18131352999368764312 22224240 67 17822008730892085562 23081809 10 17846493704477009343 23522609 53 17845395335063212713 23559900 14 18339636853787390017 255183 451 17914343373280165438 3004659 81 18408323259633562434 34797466 226 17917719006635444756 350125 39 18411698798479508368 3545911 37 18409166610621351796 397830 11 16444490055105139737 4073 2 18114186383857903546 4325135 7 18341894099455738365 4340502 62 17167578293860075138 4463277 17 18411418406446122217 5104073 3 18261679151399951809 59755656 215 18408609141331374710 59755656 520 17676201403032609971 67123 10 18411418424269413775 > 457.27 20.72 2.03 0.59 15.77 0.46 0 -5.2 0.25 -2.23 0 -0.08 0 0.04 > 1021.457 > 245 > 2 5 10 $$$$