24789347 -OEChem-03282409243D 43 46 0 0 0 0 0 0 0999 V2000 5.2842 -1.4789 0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 -1.8654 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 -1.6459 -1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 -0.7439 -1.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -2.8032 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -2.2562 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -1.2470 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -1.8156 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -2.1923 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -1.1124 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 -0.4068 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -1.3110 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 -1.6878 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6387 0.5434 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 -0.7208 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 0.7284 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 1.2822 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 0.7277 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 1.1790 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 1.6308 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6175 2.2053 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6891 1.6508 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6580 2.3895 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 2.5320 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 2.9838 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 3.4343 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -3.7049 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -3.1066 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 -1.8581 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 -2.5373 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 -1.1527 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 -0.9701 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -1.6440 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 1.1704 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 0.1604 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 0.4976 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.3196 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5924 2.7825 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4999 1.7940 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4439 3.1085 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2257 2.8832 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0141 3.6868 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3614 4.4877 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 13 2 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 24789347 > 0.8 > 1 26 31 27 17 22 24 34 29 32 4 10 13 12 21 16 18 35 5 33 8 14 3 11 7 23 2 20 9 15 30 28 6 25 19 > 41 1 -0.57 10 -0.3 11 0.17 12 -0.15 13 -0.15 14 0.05 15 0.4 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 0.31 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.15 3 -0.42 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 -0.23 40 0.15 41 0.15 42 0.15 43 0.15 5 0.4 6 -0.14 7 0.09 8 -0.15 9 -0.15 > 5 > 5 1 1 acceptor 5 2 3 4 10 11 rings 6 14 17 18 21 22 23 rings 6 16 19 20 24 25 26 rings 6 6 7 8 9 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017A416300000001 > 74.2781 > 25.374 > 100830 2 18129680590348502161 10319926 262 14490746785611763951 11070050 100 16588020199920637496 11211813 128 9007067855873210476 11273773 38 18413389834504707905 12107183 9 18335972100597878490 12422481 6 17458345247257500325 12925494 130 18336825419761357585 13103583 49 11891597001936370038 13885169 86 18410015437967114081 13944108 23 18125722292505889305 14251764 75 18336551602590152645 14394314 77 18412268337493764225 14400156 260 18187363247713189712 14790565 3 18411139104459320729 14840074 17 18113901563270461237 14848178 5 9799423195702791782 15001296 14 18408603677542552800 15064981 194 17847058888309485425 15142526 21 18259424122151044787 16760501 71 18335425685888069017 1768 23 17916604046126467041 19438510 23 18334294305328585832 20238998 120 17254563119566027131 20691028 202 18410290315626326617 20715895 44 18413671305766180194 21033648 29 17385731330833003650 21033650 10 14764084328341950083 21298829 104 18412261774909797248 21585483 110 18335129853073857597 21774942 28 18131071546088618184 22122407 14 18335710382058824713 245318 6 18188789334656026029 270888 7 18410572898530000005 2748736 6 18411692201393911121 2838139 119 18336261245947699439 3388396 114 16759149606690936204 3472631 163 18413106143688557679 3680242 22 18114731673496101720 397830 11 18114760295342856763 4144715 1 18189346821706712114 4258327 124 18342454825803043037 5104073 3 17822003255225800906 57724786 102 18410289173223087038 5911458 16 18201443528518688209 6673363 416 17473274648574065740 6712543 237 15430033249729842249 7288768 16 18041281062307562099 7808743 9 18411978087555190451 > 514.26 18.26 3.93 1.23 10.32 1.46 -0.08 19.5 0.16 -2.88 -0.03 1.07 -0.27 -1.73 > 1137.185 > 275.6 > 2 5 10 $$$$