52940467 -OEChem-05042401193D 43 45 0 0 0 0 0 0 0999 V2000 -4.0139 1.5439 0.8170 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 -3.0926 -0.9990 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 1.6135 2.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 2.6331 -0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 -0.2173 0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 1.2727 -2.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6111 -1.3158 1.1099 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6966 -1.3356 2.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6786 0.0877 0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 0.4442 0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 -1.0559 1.1498 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5009 -1.1103 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 -0.2074 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4245 -2.2292 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 -1.3105 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 -2.5581 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 1.2175 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 1.5783 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 0.5987 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 1.3202 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 0.3406 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 0.7014 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 0.7333 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 0.3604 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 0.4897 -1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 -0.0429 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7498 -0.4596 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -1.4538 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -0.8694 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 0.6854 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -0.5377 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 -3.1215 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4692 -1.9276 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3136 -0.9474 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 -1.5590 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9070 -3.3134 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 2.0602 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 0.3064 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 1.6287 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.1429 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.0058 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 0.9138 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 -0.1109 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 23 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 41 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > 52940467 > 0.8 > 2 46 50 32 38 54 1 11 49 19 26 36 13 44 41 52 28 30 16 20 53 15 34 43 45 22 23 18 47 40 9 29 6 35 25 21 37 12 14 27 51 5 48 3 8 31 42 7 10 17 33 24 39 4 > 32 1 1.45 10 -0.55 11 0.96 12 0.36 13 0.36 16 0.34 17 -0.01 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.12 23 0.71 24 0.05 25 -0.15 26 -0.15 27 0.22 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.52 8 -0.52 9 -0.85 > 7.2 > 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 5 24 25 26 27 rings 6 17 18 19 20 21 22 rings 6 9 12 13 14 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0327CEB300000002 > 46.2439 > 55.934 > 10 15 16487247773449884456 10554248 39 16515692135023855766 10763959 59 13840269191280591326 11545043 162 17775847912859092713 11809386 21 18409730681925416227 12390115 104 10809338941067808349 12555020 224 16950286217060968664 12596602 18 18201997716870006040 12616971 3 18261692418765412349 13533116 47 17676213451359756504 13782708 43 18343018900352015666 14251751 18 18130509716287639391 14461889 52 17346876746155302350 146900 427 13901906696489501062 15183329 4 16732979830164639418 15188451 53 18271801341360401358 15250474 111 18407757032225000922 16120349 189 9222414895827100403 17349148 13 18187375336684663460 17780758 139 16271940319925121787 17857418 61 18260829297952916818 17913733 40 15482678965715335318 18927931 339 18342748433566369287 19377110 9 13110959850909945128 19958102 18 16950562211686250906 20028762 73 18333730196404790578 220451 1 18338813229563038408 22061861 79 16226047799413179362 2303208 19 16558480716402768116 23081809 10 18113909251609885636 23402539 116 18041005024575110845 23522609 53 17971788560384331740 23559900 14 18129653244707965721 23569914 152 15290090613386277442 249057 3 18341898472624703525 2838139 119 12324506688717134455 312425 54 17775012228240161850 3504750 166 18044929078922397100 397830 11 17632005451291185392 4015057 19 17313679246779836404 4073 2 17203337667290228140 4098825 35 16805595959462455491 445580 37 7997969085141404450 484985 159 18339366370634504251 5085150 59 18201714038343587623 5104073 3 18060142075906560776 531348 171 17676759882362211413 5364581 5 16988837328203791785 7495541 125 18202283632500600032 > 502.06 18.67 2.34 1.94 23.49 0.91 -0.18 10.53 -1.46 -4.83 0.04 0.99 0.07 -2.91 > 1061.86 > 282.6 > 2 5 10 $$$$