2179 -OEChem-04192414353D 47 50 0 0 0 0 0 0 0999 V2000 -5.7574 0.2383 -0.7903 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 -0.6971 2.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0615 -0.2725 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 0.8946 0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -0.2542 1.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 0.4379 -0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -1.0119 -1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -0.0195 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 -1.1024 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 1.2923 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 -0.8238 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 1.4773 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -0.4434 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -2.4310 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 2.3992 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 -0.6625 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2837 -0.8194 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -0.4145 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 -1.8976 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 2.7810 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 -0.8497 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 -0.6018 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -3.4868 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 3.6925 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 -3.2191 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 3.8834 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 1.3717 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 0.5388 3.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 -0.3249 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -2.6756 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 2.2860 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 -0.2467 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6309 -1.7139 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 2.9569 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -1.0323 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -0.5750 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 -4.5119 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 4.5457 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -4.0356 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 4.8885 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 -1.4549 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2764 0.8565 -3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9672 2.2007 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 1.7494 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 0.9372 3.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 1.2691 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 0.3528 4.5173 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 7 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 23 2 0 0 0 0 14 30 1 0 0 0 0 15 24 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 2179 > 0.8 > 2 38 48 26 42 43 46 18 40 47 36 32 27 29 24 41 35 13 28 11 39 16 34 22 33 37 45 30 31 15 17 23 12 21 7 14 6 9 44 8 5 25 19 20 1 3 10 4 > 39 1 1.33 11 0.31 12 0.31 13 0.1 14 -0.15 15 -0.15 16 0.08 17 0.2 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 28 0.28 29 0.4 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.42 5 -0.6 6 -0.62 7 -0.76 8 0.1 > 5 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 6 10 12 15 20 24 26 rings 6 13 16 17 18 21 22 rings 6 6 8 9 10 11 12 rings 6 9 11 14 19 23 25 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000088300000002 > 119.3711 > 55.901 > 10411042 1 18194962934065168670 10693767 8 18131361795804717734 11578080 2 17677634100974092664 11720765 8 18266443331368218116 12166972 35 17917988348176348723 12236239 1 17703791388125823627 12553582 1 18194706799432245722 12633046 712 17972631863900263603 12730499 353 18262804093523928875 12788726 201 17541382337267528226 13009979 54 17632031749307730722 13583140 156 18338525252106263455 13726171 33 15069496819444021182 13782708 43 17676781928234852155 13911987 19 18189639219270364918 15183329 4 18341611465433924295 15324884 4 17606140582609043202 15842332 3 17774184347455352938 16752209 62 16486983881721448803 16988056 13 18333726918822498492 17349148 13 16988843856817656063 17818456 19 17415858906589495576 17844677 252 18411140230104398615 1813 80 17986689082081784030 19311894 1 17762611794289711949 20511986 3 17489298737415714532 21033648 29 17604153747453442025 21304303 282 16835973511301076324 2132832 1 17917712348971860568 21792961 116 17896895261897764974 221357 26 18335697196319204765 22289505 5 18335697222110107492 23522609 53 17702403895800931417 23557571 272 17096100215026533531 23559900 14 18342167873741132387 238 59 18337391668539624138 244849 19 17968390025676262747 25147074 1 17774457005022311025 3004659 81 17917990555594873439 4015057 19 18409174285749061219 46194498 28 18408035212945367799 495365 180 18338507668299014128 59682541 52 18339912763003118751 70251023 43 18338516326858234618 9658208 31 17022906757279817683 > 547.53 12.52 3.86 1.9 18.65 1.96 -1.73 -0.99 6.76 -7.79 0.6 2.56 0.12 0.52 > 1197.596 > 298.3 > 2 5 10 $$$$