160615 -OEChem-05102423553D 50 53 0 1 0 0 0 0 0999 V2000 -5.4043 0.8901 0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -2.0469 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4028 0.2592 0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 -0.7515 0.3337 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9976 0.5034 0.0490 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7795 -0.7048 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0018 0.5396 0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4535 0.6544 -0.4326 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2607 1.7149 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 1.8423 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 0.1108 0.7967 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1009 -1.9029 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 -1.9806 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 -1.3772 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 -0.6932 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -1.9134 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2995 0.7541 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 1.7637 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 1.0310 -1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 1.7386 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -0.8169 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 0.3854 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -0.8056 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 -0.6247 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 0.3754 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 1.6207 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 2.6382 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 2.1556 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 2.6589 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 0.2179 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -2.8160 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -2.1404 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -2.8525 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -2.1376 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 -1.5204 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -1.9230 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 -1.8849 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -2.8652 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 0.8789 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -0.0627 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 1.6679 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 1.6473 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 2.7576 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 0.9715 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 0.3695 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 2.0552 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 2.4865 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 1.9708 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 0.5212 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 -2.6817 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 49 1 0 0 0 0 2 21 1 0 0 0 0 2 50 1 0 0 0 0 3 22 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 23 1 0 0 0 0 5 9 1 0 0 0 0 5 11 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 24 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 14 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 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 M END > 160615 > 0.6 > 1 > 12 1 -0.68 11 0.28 15 -0.28 16 0.14 2 -0.53 20 0.06 21 0.09 22 0.49 3 -0.57 49 0.4 50 0.45 8 0.14 > 1.8 > 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 5 4 5 11 12 14 rings 6 4 5 6 7 9 10 rings 6 6 7 8 13 15 16 rings 6 8 15 18 20 21 22 rings > 22 > 6 > 0 > 0 > 0 > 0 > 1 > 17 > 0002736700000001 > 72.7274 > 40.693 > 10062212 137 18410571825289680195 10759866 29 18115881865532300460 10967382 1 18412547617165991196 11132069 177 18410581690797611791 11370993 70 18411412891069732751 12011746 2 18413393125145280764 12107183 9 17907018374378716336 12236239 1 18040718099611650096 12251169 10 18410853278875554176 12403259 226 18409443665913665292 12403259 415 18333448720567723836 12403814 3 17967814972895267613 12507557 5 18409444799615947113 12788726 201 17560818627049280968 13140716 1 18339643459262085035 13224815 77 18343306976276689791 13583140 156 18341880931112584109 13675066 3 18187368744104822155 14178342 30 18338807714614261217 14223421 5 18269559346925371758 14341114 176 18412268311380023242 14787075 74 18267301108913648194 14790565 3 17688034532318864100 15163728 17 14619135637853956041 15196674 1 18411703201089706883 15536298 74 18343306950649538142 15788980 27 17385439929706836581 16945 1 18268154162406580671 17349148 13 18261392277559581102 17492 89 18410857654910263018 17804303 29 18338522932697024238 1813 80 17240483594230277516 18186145 218 18412549807662622454 19050596 39 18411984684418903817 200 152 18202274819406524175 20715895 44 18191020111069085533 21033648 29 18262780922128420288 21267235 1 18411146843800483986 21421861 104 18115585928989345426 21637258 2 15719657802636126016 22854114 111 18410298029318492279 22854114 59 18343022198412190722 23184049 59 18410293601370902806 23402539 116 18201431514967081661 23557571 272 18059585748955966911 23559900 14 18342175544926846930 26918003 58 18409446994607973033 2838139 119 14835543878686057442 296302 2 17418093225912405727 335352 9 18339645529547215103 34934 24 18342173341714184043 350125 39 18411139160552553216 351380 180 18412261744100643106 3545911 37 18410857659161986360 3680242 22 18339085878107422507 42 15 18333450962566765976 4214541 1 18409729560453596793 5104073 3 18411425011921331515 59755656 215 18339366262099227086 633830 44 17917719001897385292 7364860 26 18200883863682114926 9709674 26 18342463603598182423 > 435.14 9.7 2.22 1.04 0.31 0.41 -0.42 0.01 2.61 -0.31 0.01 0 -0.25 0.1 > 936.246 > 237.4 > 2 5 10 $$$$