49789494 -OEChem-04252403343D 51 54 0 0 0 0 0 0 0999 V2000 1.6716 1.0666 -0.1281 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 3.5927 1.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -0.0253 -0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.2604 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 -2.7994 0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -4.4709 0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -0.5224 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -0.9452 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -1.4690 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 0.5027 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 -0.4179 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 -0.8663 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 0.7820 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 1.4608 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -3.0991 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8512 1.6418 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 1.0351 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 1.5689 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 2.2783 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 2.7547 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 2.1478 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 3.0078 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -4.9551 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2797 2.4946 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 3.2040 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 3.3118 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 -6.4432 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 4.7108 1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 -7.2864 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -0.9239 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -1.1384 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 0.9545 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -1.4193 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 1.4492 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 0.3749 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 0.9423 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 2.2057 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -5.1071 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 2.3442 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 3.8530 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 -4.6595 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -4.5358 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9622 2.5794 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 3.8389 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2581 4.0322 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -6.8578 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3319 5.3918 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7759 4.3933 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 5.2685 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -6.9283 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 -8.3577 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 4 8 2 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 33 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 49789494 > 1 > 1 28 45 47 39 54 44 11 36 18 34 43 40 32 37 24 46 52 10 21 2 31 13 26 22 33 35 12 27 51 25 3 49 42 17 7 16 19 4 50 38 29 15 41 48 53 20 9 5 6 23 8 30 14 > 44 1 -0.08 10 -0.01 11 0.51 12 -0.15 13 -0.14 14 0.05 15 0.72 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.51 24 -0.15 25 -0.15 26 -0.15 27 -0.29 28 0.28 29 -0.3 3 -0.87 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.62 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 50 0.15 51 0.15 6 -0.87 7 0.04 8 0.41 9 0.26 > 8 > 9 1 2 acceptor 1 29 hydrophobe 1 3 donor 1 6 donor 4 4 5 6 15 cation 5 1 7 9 10 12 rings 6 13 16 17 20 21 22 rings 6 14 18 19 24 25 26 rings 6 4 5 7 8 9 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02F7BA3600000001 > 89.4719 > 45.749 > 10050765 1 18265049305892133602 102385 1 18410012182752149622 10319688 45 17905611360600158027 10411042 1 16825308811073789355 10675989 125 18196091036630604200 10937287 8 18410290298340806423 11059845 2 18194372646797143032 11135609 201 18342742935834586305 11297750 10 16964618613724680975 12422481 6 17240757376768334212 12788726 201 17901092337534361386 13785724 45 16829534242996758807 13955234 65 18048882884033850955 14114211 80 18337122210375532076 14251764 75 18340210695931166297 14294032 229 18193007134021105211 14790565 3 18410013234554471844 14849402 71 18192997006889128562 14937079 2 18265892459438164586 15081414 286 17617375083252922251 15198563 99 17906172111271809695 15400415 2 18410571747843437149 15439362 3 18340771455993877758 15513586 35 16882463014217284716 15980000 95 17400930094654353847 16087824 20 18121215648686313215 16992779 147 17981061716946084649 19319366 153 18270391681775961381 20238998 120 17546728609257626451 21033648 144 18113611249514487805 22311459 1 18122062262898980059 23569914 152 17270627685170504492 23929065 36 17908122619456233994 2748736 6 18411129234540825520 2838139 119 18060131059727064992 376196 1 18115307765775603355 4058900 60 18410294675059959992 5104073 3 18114181908454079801 5219985 13 18411138026090337197 57724786 102 18123754154197560685 6058803 2 17841414948942119061 6673363 416 17400093358227807508 6677587 24 16164329931018980999 6697151 62 17035834540437661887 6700243 42 17476963441270488350 77188 2 17185594616140625079 9555976 147 18193817453575666210 9849439 229 18410577275096906640 9981440 41 18407760335323286425 > 574.86 14.84 9.68 1.19 10.02 21.41 0.15 -28.97 -0.13 -12.16 -1.39 -0.93 -1.34 -1.77 > 1235.896 > 318 > 2 5 10 $$$$