8029737 -OEChem-04272400543D 43 45 0 0 0 0 0 0 0999 V2000 -1.7136 2.0128 -0.0498 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 0.6877 -0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 -2.0890 -0.0092 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6810 -2.9753 -0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 3.1668 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 -0.4111 0.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 2.3533 1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 0.7985 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 1.1748 -0.9147 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3557 -0.5868 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0015 -1.2581 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -0.2743 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 1.0806 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 1.6862 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4992 -1.4455 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5572 -0.4362 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -0.5494 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 0.6065 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -1.9574 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 2.0259 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 1.8750 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 0.8843 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -0.4436 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 -1.6967 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 -2.5292 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0116 -1.6998 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -2.1068 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 -1.6400 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 2.0961 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 2.4934 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4709 -0.9835 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4941 -2.4535 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4291 -1.5302 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6211 -1.4129 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 0.1210 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 0.1172 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -0.0459 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 0.8592 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 1.6824 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 0.8288 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 -1.9937 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 -3.5997 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6973 -1.8621 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 21 2 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M CHG 1 3 -1 M END > 8029737 > 0.8 > 1 75 63 38 49 10 11 18 62 23 35 53 67 77 70 64 4 24 41 25 44 59 19 30 51 29 55 15 73 72 65 17 3 22 43 52 21 9 81 69 48 74 7 12 31 66 20 79 60 85 61 2 8 32 16 87 50 34 36 45 6 83 71 47 40 42 27 58 56 37 33 82 13 5 80 86 54 68 46 28 76 39 26 57 78 14 84 > 29 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.23 18 0.1 19 1.03 2 -0.56 20 0.63 21 0.63 22 0.48 23 -0.04 24 -0.15 25 -0.15 26 -0.01 3 -0.9 37 0.37 4 -0.9 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.28 7 -0.57 8 -0.49 9 -0.73 > 7.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 3 4 19 anion 5 1 12 13 17 18 rings 5 6 23 24 25 26 rings 6 2 10 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 007A862900000001 > 49.8249 > 66.1 > 12166972 35 17967540072748869396 12788726 201 18059870432653374272 13073987 5 18413390942727660936 13402501 40 18412263904986294078 13533116 47 18272932760585322264 13551218 46 18411983559084796207 13782708 43 18186521016461111371 13862211 1 18411136939721729655 14251764 18 18408887347874584564 14347332 77 18411697677835844709 14866123 147 17910399381403890448 15183329 4 18411986866204190126 15196674 1 18410293609786816060 17349148 13 17846226565436604921 17857418 61 18412544314562994006 1813 80 17385721400816283660 19591789 44 18410011009433520325 1979834 28 17489592225763988998 20028762 73 18130786776244406831 20403669 9 18413110541919399150 21279426 13 18337952294588749469 21682296 61 18411986827908466211 21703447 108 17481976144340127074 21781051 124 17896336851497688595 21859007 373 17971167301638271780 23522609 53 18122941760849166381 23559900 14 18270961379329142256 3004659 81 18260834778869127110 335352 9 18411135823135793069 3383291 50 18408039606761157154 338550 245 18334577962285936422 350125 39 18410576150274170585 3680242 22 18337397024348310402 4073 2 18121500417216156848 46194498 28 17240484745376777212 5104073 3 18130511932759874593 59755656 215 18334290955665674583 6138700 20 18337110055928930446 6437827 68 18409449180498562606 8509985 295 18411140230009550518 9996256 80 18413109489631624287 > 493.74 15.94 3.13 0.92 2.93 0.21 0.18 -7.16 1.08 1.84 0.16 0.13 -0.01 -0.24 > 1048.339 > 277.6 > 2 5 10 $$$$