53377404 -OEChem-04232408153D 47 49 0 0 0 0 0 0 0999 V2000 -1.9815 -1.9829 0.0054 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 -2.8360 1.5531 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8660 -1.0701 0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 2.7719 0.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 2.3933 -0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 0.8689 -0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -0.5376 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -1.1314 0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8578 0.2321 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 1.0262 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 0.1669 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -1.2058 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7811 -1.9490 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 0.1179 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1190 0.9468 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 0.5866 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -0.4830 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 1.9528 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -1.4523 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 -0.0425 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 -0.0521 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 0.9830 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 -1.1204 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7182 0.9499 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 2.1392 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 -1.1537 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 -0.1186 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7425 1.3535 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 1.9205 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9470 -2.3484 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -2.7851 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 1.1007 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 -0.3311 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 -0.5218 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 0.9969 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1923 1.9654 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0210 0.3955 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 0.3539 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 3.6964 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 -1.8009 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 -1.9323 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 1.7489 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 2.7836 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 1.7947 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 2.7534 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -1.9850 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4451 -0.1444 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 53377404 > 0.8 > 1 54 37 17 42 56 10 44 57 4 65 49 41 64 46 19 36 3 63 30 39 32 33 61 50 59 48 24 53 21 26 67 11 62 13 27 35 45 52 25 15 5 38 20 9 28 2 47 66 16 43 58 22 29 23 6 18 51 31 55 8 12 34 40 7 60 14 > 32 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.54 21 0.09 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 3 -0.56 38 0.37 39 0.5 4 -0.65 40 0.37 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 6.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 18 anion 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 21 22 23 24 26 27 rings 6 3 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 032E797C00000001 > 94.1381 > 61.048 > 10670039 82 18336547119192636040 10730089 173 18411138030464204595 11135926 11 18261669299315037071 11315181 36 17775570849246103723 11524674 6 15913328000559853063 11578080 2 17170096063844568581 12107698 1 17917710197631464920 12166972 35 17822294612916906836 12236239 1 18187364332925788030 12788726 201 18128814158442963601 12838862 33 18262501659101668941 13402501 40 18413389860706560464 13533116 47 17822000966155775842 13782708 43 16988843886545103262 14117953 113 18113899346855950677 14251764 18 11386371438911013387 14394314 77 18340493253830759001 14933364 13 18341897398328153638 15183329 4 18343306938223734618 16087824 20 18265897961576522901 18681886 176 18335699489852690130 21033648 29 18337946917964642472 21236236 1 18201723912278072457 21267235 1 18409737291837925659 22122407 14 15068635867875178484 221357 26 18202001019573593536 23198884 109 17275108323047667171 23402539 116 18411980290667594150 23559900 14 18341607174466573313 3004659 81 18186521033693929652 335352 9 18411696579226004837 3383291 50 18115874164746357147 34797466 226 17775571931767798876 350125 39 18409165489619024354 3545911 37 18334576832561915718 4073 2 18261115240160365442 4325135 7 17632295674900077884 53794403 172 18043816600873407108 5385378 56 17676482814091187602 54039377 194 17773867779535847815 5486654 2 18334012796050593811 59755656 215 18408887313393962142 59755656 520 17313100882120257362 6138700 20 18407761438734228928 9996256 80 18342460314143356744 > 529.91 19.71 2.51 1.04 9.48 0 -0.11 2.66 -4.52 -0.45 0.9 -0.04 -0.21 0.55 > 1113.625 > 300.7 > 2 5 10 $$$$