70102847 -OEChem-03282405123D 45 49 0 0 0 0 0 0 0999 V2000 2.8564 -2.3728 0.1263 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7227 0.7630 1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0888 -0.8044 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 -0.2077 0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4213 -0.4380 0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -0.4687 -0.7979 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 2.7223 -0.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 1.8475 -0.8963 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 0.8318 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -1.0165 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6264 0.2526 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6472 -1.5304 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.0307 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 1.2576 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -1.1325 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 0.3553 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 1.4760 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 -0.9433 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 0.6133 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -0.5788 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 0.0756 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 0.2200 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 -0.8195 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 2.8404 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 -1.4933 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2678 -1.6196 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0378 0.2006 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 1.6477 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 1.2508 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -1.8788 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 -0.3999 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2222 1.0648 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 -0.4373 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4065 -2.2746 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 -2.0358 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 -0.8173 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 2.1262 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -1.8242 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 -1.2407 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 0.9246 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -2.1129 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 3.8469 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8858 -2.3235 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7311 1.0082 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3631 -0.2503 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 39 1 0 0 0 0 7 17 1 0 0 0 0 7 24 2 0 0 0 0 8 19 2 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 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 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 38 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 70102847 > 0.8 > 1 18 5 20 8 14 7 4 10 2 17 6 15 11 13 12 19 3 9 16 > 34 1 -0.19 10 0.37 11 0.27 12 0.27 13 0.1 14 -0.15 15 0.19 17 0.31 18 -0.15 19 0.41 2 -0.36 20 0.1 21 0.08 22 -0.15 23 0.08 24 0.47 25 -0.15 26 -0.15 27 0.56 3 -0.36 36 0.36 37 0.15 38 0.15 39 0.4 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.9 6 -0.6 7 -0.62 8 -0.62 9 0.37 > 4.8 > 13 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 3 6 8 19 cation 3 7 8 24 cation 5 2 3 21 23 27 rings 6 13 14 15 16 17 18 rings 6 20 21 22 23 25 26 rings 6 4 5 9 10 11 12 rings 6 7 8 16 17 19 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042DAF3F00000001 > 97.4267 > 66.303 > 10 15 16056879160655901936 10299344 5 18343023302756927438 10906281 52 18336560416221337662 11315181 36 17989201577909740879 11646440 116 18333454248269462848 11963148 33 18187637016648679258 12107183 9 18341622473767569193 12236239 1 18060702814236225415 12516196 113 18408603664614731613 12596602 18 17561364006259410027 12760667 363 18259982669308871117 13540713 4 18122900928936805988 13583140 156 14405178482891014439 13668630 136 15430032133143605850 13673619 4 17240763999665497837 13685833 64 18113337526452332688 13782708 43 16877940581257845979 13862211 1 18334007307293132686 14251764 18 18131070458976010783 14739800 52 17200791383102747289 14849402 71 18129096912983020008 15131766 46 15624508385840875864 15461852 350 16343977019142301197 15927050 60 17762060243822611340 16110190 28 18343581867073979623 17492 89 17973154038114814474 17980427 23 17489868271970842821 1813 80 17967542254861177253 18335252 98 18334858299956214890 20028762 73 18342453785530174174 21033648 29 14835861573011379657 21130935 74 18131630106137271334 21150785 3 12973606634086739186 21267235 1 18335703819775790998 21521721 280 17603874446284116344 21792934 111 18409724058822588773 21792961 116 17677319524758415086 22122407 14 15841273752296420690 22224240 67 18060134349313005830 22956985 138 16881299396662062098 23522609 53 18193586478007861076 23559900 14 18191301779160620529 23569943 247 18265332794159415818 23845131 108 17405997253873238400 24771293 8 18200020889458430208 2747138 104 18261116283441246952 312425 54 17988921188884763330 3178227 256 18041286529510727354 3383291 50 18113339743162588187 3737641 26 18266178335870097830 4073 2 18271807981633847270 4340502 62 15985389988781652750 5028188 123 17775006843042178756 5104073 3 18196080059331934456 5265222 85 15285650931350799770 57527295 17 17387383841471069103 5758199 1 18343581871907185866 59682541 35 18336261332290144424 59755656 520 10087634880035980113 6009941 240 17458623364313726301 6691757 9 17132117966402754559 67856867 119 18129660949831652817 8863177 126 17387145358668501419 9663363 56 18114173146731260325 > 511.73 19.64 2.1 1.2 0.16 0.93 -0.31 -7.21 -8.81 -0.54 0.71 0.83 0.18 -0.56 > 1142.895 > 271.5 > 2 5 10 $$$$