5839 -OEChem-05092421443D 54 57 0 1 0 0 0 0 0999 V2000 -0.0540 1.5058 -1.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -1.0908 -2.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 -0.3706 -0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 0.8319 1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9858 2.0575 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -1.0663 0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4238 -1.0941 -0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8634 0.0008 0.0987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1195 0.3111 -0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5327 0.3282 -0.7829 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1531 1.4705 -0.4659 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2167 1.3839 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 -0.2739 1.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7308 -2.3279 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -2.2410 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 -1.8123 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 -0.8217 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 -2.1948 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 1.6692 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 -0.1901 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 0.1126 -2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3665 0.2767 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 1.8441 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 -0.6613 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7936 0.6905 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 1.6622 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 -0.8195 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -1.2872 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 0.4470 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 2.4273 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 1.6099 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 2.1560 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 0.1374 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -3.0511 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 -2.8365 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 -3.2078 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -2.2020 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 -2.2948 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -2.0874 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -2.4366 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 -2.9724 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 2.5274 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 1.7103 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 0.5559 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 1.0184 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -0.1347 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -0.6953 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 1.8964 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 2.7722 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -1.5038 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 2.2762 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 2.3813 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 1.6691 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6604 1.4637 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 5839 > 0.8 > 1 3 2 > 21 1 -0.68 10 0.14 11 0.28 13 0.06 17 -0.28 18 0.14 2 -0.57 20 0.45 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.57 44 0.06 5 -0.68 50 0.15 51 0.4 54 0.4 8 0.06 > 4.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 5 6 8 13 14 16 rings 6 10 17 19 23 24 25 rings 6 6 7 8 9 11 12 rings 6 7 9 10 15 17 18 rings > 26 > 7 > 0 > 0 > 0 > 0 > 1 > 20 > 000016CF00000001 > 79.6454 > 55.947 > 10863032 1 18336560377593226387 10906281 52 17968957360933632928 11089746 13 18060698368644452169 11132069 177 18260270767109626891 11370993 70 18411984671476259354 11796584 16 14345792734081808545 11961588 58 14189282786313097520 12236239 1 17988638576079121407 12403814 3 17023184959354272215 12422481 6 18113613448099828088 12633257 1 17385445452881902539 13009979 54 13262672591725724598 13140716 1 18188211013172530634 13224815 77 18261678172511488950 13583140 156 17774441706291124467 14178342 30 18263085568453387746 14223421 5 18336263458040615918 14251764 30 13768220406131111721 14790565 3 17757289428204498060 15142383 8 15285629967715544077 15163728 17 16055776239267198721 15196674 1 18335147517646039627 15238133 3 18334586715134191764 15375358 24 18341055189369135371 15840311 113 18199194975932354641 16945 1 18337122223291413030 17349148 13 18186793707986796950 17980427 23 18187924057981029004 1813 80 16443066093210434998 19784866 240 13912597217913043944 20511986 3 18271512122963740267 20715895 44 18335701577402416593 21304253 335 18338244760676881669 21421861 104 17604140425039922898 21452121 103 18341331111179998802 21756936 100 17769931600627511968 21859007 373 17387116577876723877 22182313 1 17751072518571222351 23227448 37 17489019478314788697 23503953 91 18114187444661512520 23559900 14 18268450000260357694 296302 2 17132115753381006798 335352 9 18334865960996456686 34797466 226 17132119022452603201 34934 24 18201718448778575689 350125 39 18335426734155585900 3680242 22 18113898208837232162 394222 165 16809005707959914868 4340502 62 18336835212713670827 46194498 28 8070023385540797194 474 4 18272650203408526960 495365 180 18060138704435964306 5104073 3 17749961075424396201 58807428 26 18113333102958298026 59755656 215 18340211804501746454 633830 44 18271247226671731228 6786 2 13158759324053554174 7064713 232 18408604798802635050 > 505.72 10.66 2.31 1.55 2.81 0.45 -0.65 -4.33 4.64 0.35 0.31 -0.7 -0.19 0.19 > 1091.275 > 273.9 > 2 5 10 $$$$