69276532 -OEChem-05052414283D 41 43 0 1 0 0 0 0 0999 V2000 4.9278 -2.1322 1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 2.7061 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 0.9216 0.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 -2.0010 -0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 1.6821 0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1151 0.8560 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 2.2669 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 0.5945 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 1.4896 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -0.2715 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 1.2222 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 0.2196 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 1.0812 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -1.0329 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 -1.1485 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -0.7519 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 0.4610 -1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -1.6082 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 -0.6666 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 0.6830 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4549 -0.1930 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1881 -1.5137 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -2.8644 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 2.5331 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -0.0574 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 2.9368 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 2.8421 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 1.4879 2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.5706 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 2.0975 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 2.1337 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -1.1750 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 0.7471 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 -2.6576 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -1.2123 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 1.7296 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4660 0.1482 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9885 -2.2443 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2022 -3.7048 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -2.2597 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 -3.2902 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 17 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 69276532 > 0.8 > 1 79 43 48 6 86 16 22 51 60 64 4 91 75 71 90 25 59 84 5 42 76 85 52 61 37 70 9 10 63 46 67 18 31 87 77 74 78 3 14 49 41 17 47 19 80 21 36 66 88 58 28 2 20 33 82 92 13 69 68 65 89 45 83 35 7 81 57 34 62 44 15 8 40 72 39 26 12 23 54 27 73 30 56 38 24 50 53 29 32 11 55 > 32 1 -0.36 10 -0.15 11 -0.15 13 -0.15 14 0.08 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 0.28 25 0.37 29 0.15 3 -0.73 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 4 -0.62 5 0.44 6 -0.14 8 0.09 9 0.54 > 5 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 4 12 15 20 21 22 rings 6 6 10 11 14 17 19 rings 6 8 12 13 15 16 18 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0421137400000001 > 74.628 > 35.554 > 10498660 4 11819281031751305566 10595046 47 18334301976525837220 10622 236 17607792916969028602 10670039 82 11675150416295892790 11128504 68 17168145662907419780 11524674 6 17060621105729845919 11796584 16 18272097118689029614 12107183 9 18270124483481929609 12236239 1 18113904857562786805 12596602 18 12895347789782726391 12616971 3 16917064503757062101 12633257 1 17274822497094882509 12730499 353 12829203373511303560 12760667 363 18341607079723714719 13073987 5 18342174483479549200 13533116 47 18259988171689614982 13551218 46 18411980256640223335 13782708 43 17417528159437400351 13862211 1 18342454864014591511 13955234 65 18126002912858156208 14251751 18 18339354180920543792 14251752 14 18187079516954982437 14347332 77 18114176376857987820 14420673 8 18411420575220399763 14528608 73 11169913887665070451 14576447 43 18333736802190325868 15183329 4 18343590642019030703 15537594 2 18410014364103983878 16120349 21 18198347251490899602 17857418 61 18412544314294085455 1813 80 17822001055933630093 1979834 28 16988850449561067326 20403669 9 18343586235208713342 20832881 197 18413107255694418073 21033648 29 15338838608101322648 21150785 3 13623808397698096379 21267235 1 18338524161848987459 21304303 94 17530683217193053818 21641784 216 14707198894954529735 21703447 108 16910014615482939031 2215653 11 18272650169075240397 22950370 63 18335423482332644741 23016692 55 18342748428886514172 23522609 53 18121813635996205749 23559900 14 18130221683244527921 23569943 247 18335137532348860867 239999 70 18131075982821269092 270888 7 9511165362089206298 3004659 81 18408327679323656766 335352 9 18412546523020489061 3411729 13 17559384959172416000 3421961 26 18343014536554967024 3472631 163 9511452343065953250 34797466 226 15719679848175800415 351380 3 18408602560818867914 3680242 22 18339648849710402594 4073 2 18120938562247079664 439807 62 18260550000166162931 46194498 28 16877946066210463566 465052 167 18343588455648620798 5104073 3 17916590968024617731 54039377 194 18336268930151308550 559249 180 18338513037250441225 59682541 52 15140949622447701450 59755656 215 18342177735597584093 6138700 20 18409730625700834419 7970288 3 18409443661761395730 86090 222 16199336246890481564 8863177 126 18195814183318292107 960060 61 18113904891991018956 9841814 1 17703789249954816672 9965369 4 18272091591725353003 > 451.63 16.74 2.58 1.06 4.7 0.4 0.02 10.5 -0.22 -2.09 0.58 -1.54 -0.26 -1.11 > 983.246 > 245.7 > 2 5 10 $$$$