16261700 -OEChem-04262403023D 59 63 0 1 0 0 0 0 0999 V2000 2.0989 3.7397 2.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 2.4796 -2.7927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 5.4658 0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -4.0799 1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -3.8497 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 0.0060 -0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -0.6218 -0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 0.3647 -0.8829 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2947 -1.2777 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 1.0521 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 -1.6926 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 0.7152 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 1.7674 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5513 -0.6705 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 -0.9206 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 2.0126 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 2.7489 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -0.9317 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -1.3169 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 3.2937 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3286 -1.9838 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9403 -0.1673 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 4.0382 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 4.2793 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -1.8802 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -2.2652 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -2.5469 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 -2.2819 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2892 -0.4654 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 5.1167 2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6577 -1.5227 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -3.5360 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 -5.0695 1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 0.3116 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -2.1007 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 -1.2103 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 1.1815 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 2.0236 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -2.6055 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -1.9249 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 0.7462 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 1.4887 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 1.2650 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 -0.4162 -2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 -1.1140 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 -2.5894 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6769 0.6535 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 4.8220 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 -2.0840 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -2.7581 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9649 -3.1033 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0527 0.1238 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 5.3013 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 5.7604 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 1.9743 -2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7080 -1.7547 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4779 -4.6381 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 -5.9274 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -5.4040 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 55 1 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 32 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 23 2 0 0 0 0 18 25 1 0 0 0 0 18 44 1 0 0 0 0 19 26 2 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 21 28 1 0 0 0 0 21 46 1 0 0 0 0 22 29 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 16261700 > 1 > 1 11 7 9 10 4 8 3 2 5 6 > 45 1 -0.36 10 0.27 11 0.37 12 0.37 13 -0.14 14 -0.14 15 0.1 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.36 30 0.56 31 -0.15 32 0.63 33 0.28 4 -0.43 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 55 0.45 56 0.15 6 -0.81 7 -0.84 8 0.56 9 0.27 > 7.8 > 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 cation 1 7 cation 5 1 3 20 24 30 rings 6 13 16 17 20 23 24 rings 6 14 18 19 25 26 27 rings 6 15 21 22 28 29 31 rings 6 6 7 9 10 11 12 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 00F8224400000001 > 119.743 > 55.982 > 10305334 12 15693739173494782818 10411042 1 18338799996410311326 10622 236 16953929818313443650 10721379 63 18199200640044275188 11297750 10 18262509304486575037 11331351 85 17916586423495927255 12166972 35 18272371954105509315 12788726 201 17402306206117038116 131258 43 18128277635439132550 13140716 1 17979914140164614316 13383668 362 18267860773518437987 13533116 47 18339368569345919235 13540713 4 18188193369916604877 13692114 37 17760648465922605938 13955234 65 18267871759986024425 14068700 675 18272652299384339339 14955137 171 18340770347296755535 15347590 135 18262221237457972930 15927050 60 17981047727847275903 16096371 109 18197490938540036561 16990366 60 18260823769998653235 17980427 26 17984410004587891324 1979834 28 18045501069988127365 20771845 65 18271811198458064835 21033648 29 16629678406322075211 21049683 118 16984890210314635592 21049683 271 18335710446694142196 21120745 212 18052276015824788612 21130935 74 18265061400820980027 2132832 1 17988372490102114705 21344244 78 17489587840291013435 21639891 77 18121489163979789580 21716022 299 18116458997467740614 21796203 349 18123505788538439355 22956985 138 18335696144337229008 23559900 14 18187367658090214327 244849 19 18115564025294277069 249999 5 18268711782558944609 283562 15 17115214872383352932 32027 91 18408319991501709811 3380486 145 17840827903826307414 3411729 13 18197779014844336417 3418910 222 18265614270570059410 3627633 1 18051134696595339780 376196 1 16696677469151207361 4408954 87 16693031021117359705 4409770 3 17612023777055433109 508180 173 18042409045705884753 5104073 3 18341628053204400339 5219985 13 17621036894907392037 5219985 9 18336831866512699518 5385378 56 18268993270510591737 6086070 43 18265606599235956437 6376802 137 18191305975280781850 6673363 416 18269849619414565678 6679774 75 17973432494019062712 6695519 79 17548166744728213627 6697151 62 18266718239508660751 77188 2 18340488863867019772 9962374 69 18343015632278393527 9981440 41 17762332922141427163 > 639.82 14.38 7.67 1.7 32.45 5.29 0.05 -19.31 -3.5 -17.48 -3.74 -1.72 1.16 1.01 > 1409.525 > 343.6 > 2 5 10 $$$$