52584637 -OEChem-05062416493D 55 57 0 0 0 0 0 0 0999 V2000 -6.4702 1.3689 0.6878 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -3.4004 -0.4571 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 0.7910 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1920 0.7410 1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 2.7955 0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 -1.5265 -0.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -0.8937 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3260 1.0631 -0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7094 0.5872 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 1.9073 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -0.0473 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9289 1.7229 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 -0.2283 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5151 1.0840 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 0.8071 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 -0.4857 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 -0.3067 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -1.7692 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -1.5514 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -0.8496 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 0.5151 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -2.9128 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8511 -0.8162 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 1.1639 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 -1.4984 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 0.4817 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9836 -0.2600 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6977 1.5176 -2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 -0.0970 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 2.3119 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2021 2.6522 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0856 0.5810 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 -1.0260 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1545 1.0934 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4059 2.6936 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 -0.6240 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0349 -0.9712 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4169 1.7791 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 0.9048 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 1.2784 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 1.5102 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 -0.9245 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -1.2156 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 -2.3609 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 -3.6400 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6888 -1.3414 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 2.1984 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -2.5294 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 1.0071 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6778 -0.2346 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2421 -1.0439 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5699 -0.5009 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9426 0.8038 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4662 1.6148 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2416 2.5032 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 17 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 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 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 52584637 > 1.2 > 1 51 59 67 54 19 38 20 96 61 63 18 74 66 45 75 70 83 6 98 80 7 100 29 92 57 76 79 94 53 35 84 43 21 90 101 60 44 36 28 9 52 62 78 26 2 15 47 31 82 93 32 24 8 86 77 58 89 69 81 48 55 42 14 16 95 64 23 99 27 71 72 4 22 37 13 97 11 39 49 50 40 30 88 73 25 34 68 17 91 85 56 46 10 87 33 41 3 5 12 65 > 27 1 1.45 16 0.06 17 0.57 18 0.44 19 0.17 2 -0.08 20 0.05 21 -0.01 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.36 28 0.36 3 -0.57 4 -0.65 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.49 7 -0.57 8 -0.85 > 9.2 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 7 18 19 22 rings 6 20 21 23 24 25 26 rings 6 9 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 032260BD00000001 > 42.1583 > 35.541 > 10 15 18040155119292615032 10165383 225 18342176665739186067 10411042 1 17763746894634141951 10669705 176 18343585148345052623 10904742 90 18260264157666804442 11273773 42 18060701676417993117 11476731 38 10879984801247180626 11823591 26 18412822477972830518 12082328 90 12319744652248771344 12522641 68 18131913762577840415 12760667 363 9079111159963574775 12838862 33 18340193146726053520 13248334 5 18051696546911526702 1361 4 8718287723512043192 13685833 64 8502650402605697510 14150023 24 18260825995160821250 14251764 18 18261110816396401494 14257110 125 18411417315255325783 14428016 86 18413392025343736270 15289351 153 18341890745872445754 15350500 55 17968370161452629125 15461852 350 17988639739735690759 1577012 14 18408318909048346050 15840311 113 18260547784875921270 16758388 162 18334564738888968288 16989713 51 17344904337774484615 1818759 1 9079118877877607984 18643901 69 10663824083005279035 19302320 297 18261120698842388884 20554085 129 17703498936078153994 21095123 293 17603874438153521500 21150785 3 15195564611050855254 21362857 166 8430331169148290544 21591340 7 18410287034413626862 21756936 100 18342737446492069087 22288116 15 17060049385426539887 23522609 53 17677911204786985134 23576562 1 17059479880635976136 24771293 8 18413111637147050917 335352 9 18342457075743589212 3411729 13 18408887309516213370 393628 179 18272923938617417320 393628 194 18412550899017890909 4169191 19 18410009901838360257 437795 83 18339070485605075533 504843 32 17775285014783649974 5283384 27 18260261928715427781 5385378 56 18337956693094650946 54039377 194 10447923992850021773 5470011 282 12607400014548565504 5937810 71 17060067995420016257 6327066 14 18411699885132582463 636775 72 18340208492950761737 636775 8 13110955462076121053 6371380 46 18272929462266626048 9953998 17 16225767436500618067 9995097 26 10592041376023294598 999808 66 10952045676418433797 > 551.37 31.27 2.71 1.12 41.22 1.53 0.08 -23.38 -1.32 -1.5 0.4 -1.66 -0.38 -0.48 > 1123.046 > 320.7 > 2 5 10 $$$$