252294 -OEChem-04232412513D 69 73 0 1 0 0 0 0 0999 V2000 -3.3007 0.1908 -0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 -1.5862 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5834 0.8425 0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -1.0655 0.2382 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8465 -0.0298 -0.5042 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4787 -1.0620 -0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0867 0.3585 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6072 0.4219 -0.3764 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2887 1.3645 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 -0.3358 0.1418 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1979 1.4778 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -2.3521 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 -2.1628 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -0.7118 0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2571 -1.8749 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 -2.1018 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -0.2289 -2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 0.2922 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2596 1.7409 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 -0.6732 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 -0.1668 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5179 1.8702 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4092 0.6898 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6759 0.4406 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6292 0.3453 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 1.9668 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 1.8709 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 2.4593 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9321 -1.9802 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -0.8049 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -1.2755 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 0.5213 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3855 1.5822 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 2.1362 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 0.0865 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 1.4774 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 2.4610 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -3.0511 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -2.8693 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -3.1502 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -2.0741 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -0.5293 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 -2.3379 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 -2.2271 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -2.8561 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 -2.3713 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 -0.1752 -2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -1.1937 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 0.5481 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 0.3021 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -0.6302 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 1.1272 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 2.6553 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 -0.9133 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3299 -1.4076 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 2.8414 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6799 0.0903 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 0.1482 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -0.0578 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5488 0.0205 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 2.3517 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 2.3712 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 2.2701 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 2.1878 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 3.5534 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7365 2.1832 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4000 -2.6770 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6684 -1.2138 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 -2.5449 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 2 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > 252294 > 0.8 > 1 > 13 1 -0.56 10 0.28 19 -0.29 2 -0.56 20 0.06 21 0.56 22 -0.14 23 0.49 29 0.28 3 -0.57 53 0.15 56 0.15 8 0.14 > 5.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 4 5 10 12 15 rings 6 21 24 25 26 27 28 rings 6 4 5 6 7 9 11 rings 6 6 7 8 13 14 16 rings 6 8 14 19 20 22 23 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0003D98600000001 > 112.865 > 40.736 > 10 15 18040438814683379088 10906281 52 18041857189668909958 11089746 13 17988920076535595928 11315181 36 18335420188678148185 11456790 92 18200580476831923752 12107183 9 17907863903368891163 12236239 1 18059852844308116014 12422481 6 17458345217118609727 12596602 18 18272654549435402338 12616971 3 16732988647473886006 12788726 201 17417816102038357624 13073987 5 18410577284124541891 13782708 43 16370721517937304074 13785724 45 17835801890074242738 14251764 18 18334859445583543055 14394314 77 18412830157416963505 14790565 3 18410014338043711215 14849402 71 18268434718408912216 14856354 85 14634876340474187347 15021287 119 17095242548659396397 15142383 8 17023178293369882668 15183329 4 18335423456394036109 15196674 1 18408323280908120615 15238133 3 18334584546697778060 15461852 350 17560794455457979285 15484559 13 16029268950308770188 15788980 27 17458068157795546599 15840311 113 18267310829131748125 1601671 61 18334860506361415540 17093844 174 18259980479450842537 17844677 252 18340212976647945081 17980427 23 17988651779004209761 1813 80 16732703856624303998 18608769 82 18339363084757552915 20511986 3 18341883082843492579 21033648 144 18335130948432157029 21033648 29 17241323565395420117 21130935 74 18335417950763531850 21150785 3 16773789316605021845 21236236 1 18410292528093269855 21267235 1 18408325480569692638 21279426 13 18339928121173127183 21421861 104 17895463727601190882 22182313 1 17604418588343764102 23081809 10 17603873324827991660 23522609 53 17750539358738475844 23559900 14 18411133636617474986 23569914 2 17621827215807956025 23569943 247 17242436245235346626 24771293 8 18410011070270561572 2838139 119 17775280586265697656 32027 91 17629501703879607143 335352 9 18408884032318282726 34797466 226 17489878162610008239 34934 24 18411131450806519766 350125 39 18334294228504496628 3633792 109 18261380153842922503 3680242 22 18040992904673001186 4073 2 18113623403765728219 4093350 32 17561084684079510598 4144715 1 18335713740328338587 4169191 19 18336545018806429172 4340502 62 18409167736114078790 465052 167 10953460709112443008 5104073 3 18261115145243518619 59755656 215 18334295341112347694 6328613 192 18343300344773663320 7226269 152 18202003205269004681 7495541 125 13407082517594700262 > 579.2 17.36 2.49 1.21 3.06 0.26 0.33 -6.45 -3.93 -1.42 -0.47 -0.43 -0.28 -0.05 > 1236.599 > 317.1 > 2 5 10 $$$$