110678 -OEChem-05102420133D 55 56 0 1 0 0 0 0 0999 V2000 4.6414 -0.4420 0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -0.4412 -0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0124 -1.9607 1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -1.9413 -1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6076 -3.7719 -0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6420 -3.7441 0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 2.7183 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 1.8843 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 1.8532 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 3.6949 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 3.6839 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 1.9917 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 1.9747 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 0.9968 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 0.9607 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 1.2117 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 1.2039 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 0.2167 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 0.1897 -1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 0.3243 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 0.3114 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 -0.8039 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 -0.7956 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1190 -2.1254 -0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1350 -2.1115 0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9405 -2.5506 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9662 -2.5279 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 4.3074 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 4.3886 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 3.1666 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 3.1448 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 4.4152 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 4.2505 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 2.6698 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 2.6525 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 0.8924 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 0.8472 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 1.3458 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 1.3481 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -0.4739 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -0.5050 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -0.9338 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 -0.0084 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 -0.9281 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1322 0.0070 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4114 -2.9089 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -2.9012 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3016 -2.7068 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7069 -1.8060 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 -2.6880 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7276 -1.7766 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6495 -1.2630 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6537 -1.2379 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1205 -4.0175 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1609 -3.9841 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 52 1 0 0 0 0 4 25 1 0 0 0 0 4 53 1 0 0 0 0 5 26 1 0 0 0 0 5 54 1 0 0 0 0 6 27 1 0 0 0 0 6 55 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 110678 > 1 > 1 24 12 17 20 9 15 19 5 33 23 16 35 27 25 37 21 36 10 38 6 14 3 18 13 32 11 34 29 28 4 31 7 2 22 8 30 26 > 37 1 -0.36 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 3 -0.68 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 5 -0.68 52 0.4 53 0.4 54 0.4 55 0.4 6 -0.68 7 0.29 8 -0.14 9 -0.14 > 10 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 7 10 11 hydrophobe 6 8 12 14 16 18 20 rings 6 9 13 15 17 19 21 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001B05600000001 > 97.9526 > 65.998 > 10740516 88 18057898965587688702 11059845 2 17915760695255060153 11463208 1 17697889068935053166 11497681 19 18410859837765759020 117089 54 18410582777029582283 12403259 118 12391217370668026521 12633257 1 15697708306975554504 12895837 130 7925332039933287523 13009979 54 18343023276444512904 13383661 66 18059022657791572182 13533116 47 18120374522100166737 1361 87 17604437417860438459 13690498 29 17967246482212683565 13955234 65 17907295808377776745 14123256 34 18408040719199182499 14251764 30 18410573989446457414 14359421 15 17894904114474102595 14420673 8 18411700955248968493 14931854 50 17530961367269127523 15064986 96 16916229836755107439 15238133 3 12823013183503099128 15510800 12 18410572889946015762 15803439 3 14562535076304253480 16120349 21 18411987927952876713 18335252 98 18412262866041850400 21033648 29 11023821795131491112 21095086 4 18410580582232650763 21130935 74 18050854622727696251 21344244 181 18187086195149470146 21344244 246 18114470058781100884 21585481 104 15214130869787485695 21585483 132 17534331246825602418 21682296 61 18410572925159965207 21716022 299 18115601459792288652 23559900 14 17897436423518750421 23569914 2 13409074949119686430 255183 451 18187648063351225341 2748736 6 9295288317884466746 3472631 163 7781518126696732129 3862424 121 18188505656123897094 3918712 181 8142083139816276694 393628 179 11314314992057687470 4107672 100 17604988118540790221 4112364 45 11527680634753265805 46194498 28 17096919377275931869 465052 167 18267306607152301653 474113 269 18130495415075381039 5104073 3 15697420265025042059 54039377 194 18412265026178675254 56633871 153 18130500920448202191 5718773 13 18410854360616884803 58260988 114 17986399897364158592 58260988 647 18262244442922893707 636775 8 18341338782725306478 6712543 237 15769776853554355503 7970288 3 18410570686617042026 9981440 41 8718242681926526092 999808 66 18273213071362307334 > 520.43 20.08 4.67 1.4 0.44 0.96 0 36.06 0.06 -0.12 -0.01 0 -0.03 2.03 > 1081.056 > 297.4 > 2 5 10 $$$$