17755137 -OEChem-04232414283D 50 53 0 0 0 0 0 0 0999 V2000 -1.0407 -2.9948 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8955 3.4295 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -0.5495 1.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2493 1.3377 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 0.7857 0.6757 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 -0.3301 -0.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1884 1.9577 0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.1662 -0.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 0.7717 -0.7437 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -0.4658 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 -1.1431 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -1.0458 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 -2.3763 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 -2.4792 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 0.8175 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -3.0821 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -2.2927 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 -0.8759 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -2.2836 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 -1.5936 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 -1.5751 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -0.8851 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 -0.0336 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9952 1.1497 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5109 2.1503 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9783 1.3886 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 1.2841 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2631 1.7617 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5818 1.6573 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5648 1.8961 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2376 3.7850 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.4812 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 1.5489 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 -3.0360 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 -4.1156 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -2.8265 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 -1.6019 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 -1.6168 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -0.3483 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 2.7517 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 0.3222 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 0.9145 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7563 1.2869 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 1.1363 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0285 1.9480 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8155 1.7691 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5646 2.1883 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3778 3.7051 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9501 3.1475 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4037 4.8231 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 2 31 1 0 0 0 0 3 23 2 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 40 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 17755137 > 1 > 4 38 51 45 60 55 50 31 13 16 63 59 30 15 46 62 37 40 22 57 39 56 33 47 48 52 17 27 34 54 44 24 3 32 35 7 1 53 66 23 42 5 19 65 29 58 67 36 14 61 64 12 26 49 43 18 41 28 8 2 6 10 21 9 68 20 11 25 > 47 1 -0.17 10 -0.15 11 0.23 12 -0.15 13 0.08 14 -0.15 15 0.25 16 -0.15 17 0.08 18 0.12 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.69 24 0.12 25 0.78 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.15 33 0.27 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.37 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.03 6 -0.57 7 -0.49 8 -0.55 9 -0.55 > 9 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 donor 1 9 donor 5 5 6 10 11 15 rings 6 10 11 12 13 14 16 rings 6 17 18 19 20 21 22 rings 6 24 26 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 010EEC0100000004 > 95.1193 > 56.014 > 10280341 67 18342447141110148816 10533779 1 18336540530760985069 10533779 47 14924216094205686704 10930396 42 16298106480874639477 11181472 205 18260831515052847004 11409948 41 15266793118262755220 11421887 21 18129668470072027097 11421887 45 18340754971678729113 11475781 23 18343030999654846430 11578821 258 18337953506213398476 11973864 47 18411418415553087297 12522641 68 18272932730537148991 12838862 33 18334003987299562205 13248334 5 18048878498493479427 13383668 40 18337393731068744270 13530399 1 17969230096317613988 14359421 15 11959726041545946461 14394314 77 18259984881217587453 14767858 380 13542197099734212766 14919807 6 18342190947217485694 14965480 1 13613652187455865829 150020 25 17704075118719890264 15145343 55 12679170597160166436 15152005 290 18411138026559647087 15183329 4 13470698053297346982 15328684 2 17968918878063520240 15347591 1 18411138005149114339 15350500 55 18342457032266278932 15419008 91 17559950099806389360 15439362 3 18411141299235991302 15685185 35 18341614785955892721 1577012 14 18409444800022492834 15803439 3 16558746806770039991 15840311 113 18187647947218348150 1768 4 18341623586354113873 19302320 297 17749399173554258572 2026 5 9223239541852728084 20609170 114 17603876629182408657 20609170 45 18195820575284781190 20721686 146 18413390930264311068 20982279 24 12247094478518582245 21298829 104 18335985285988825141 21781055 127 17894921733399692566 21792938 703 11671766196366188606 22899556 56 17823151183877961059 23522609 53 17169848888951606654 23523787 8 16271916083398538087 23576562 1 16486396828184774112 23729417 116 10735890455947019370 24771293 8 18335420158592473645 255183 451 10375861983264597290 270888 7 18409731725581493411 2838139 119 18270682107575195814 2851757 41 9511451243708248021 306946 40 17346589817034376136 3178227 256 14707205540044311022 3918712 181 18413103940117504120 393628 179 18202277009360674464 397830 11 11530764873087729382 44802255 64 17561084743560551447 4516262 110 18187918444585893023 54039377 194 10087638208556162249 5718773 13 9367339332517384683 5776283 40 18343017783677136241 58260988 521 12612749116958249776 5937810 71 17703518701506912689 6327066 14 18412826863614156455 636775 72 18411981394479762561 636775 8 9151177567079371256 6673363 416 18131068252260054541 9980921 7 18114176433536608157 999808 66 12324230694545883154 > 589.58 32.55 3.9 1.1 24.55 1.16 -0.03 44.26 -0.25 -9.36 0.19 1.82 -0.01 -0.32 > 1292.632 > 317 > 2 5 10 $$$$