25418912 -OEChem-04262401183D 54 56 0 1 0 0 0 0 0999 V2000 0.4007 1.7788 0.1732 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 2.3542 0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -2.4961 0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 -2.7085 -0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 1.5467 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 -0.3869 -0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 -0.5470 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 1.3059 -0.2730 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9822 0.0213 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2732 1.0843 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 0.3397 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 1.6416 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 2.8177 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -0.5656 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 -0.0443 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0664 2.3709 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 0.0853 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 -1.9940 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 0.3302 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 -3.9078 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -0.2296 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -4.2528 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 -1.2428 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 1.0959 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4949 0.3953 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0876 -0.9303 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5431 1.4085 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9480 0.7294 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 1.6354 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 -0.4003 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -0.7212 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 0.8106 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 3.3742 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 3.4983 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 0.1293 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 -1.0162 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9122 -0.1233 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9573 2.7265 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1332 2.2067 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7385 3.1706 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -1.3938 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -4.4362 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -4.1972 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 -1.5338 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 -3.7131 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 -3.9515 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -5.3266 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -2.2798 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 1.9353 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8195 -1.7286 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8493 2.4445 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3142 0.6996 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1344 1.7277 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5313 0.0228 -0.5542 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 8 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 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 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 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 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 25418912 > 1 > 1 21 46 29 30 24 26 41 38 5 11 32 47 43 27 45 9 37 42 31 14 33 39 35 7 28 12 22 36 10 40 13 44 34 8 25 3 6 17 20 16 18 19 2 15 23 4 > 30 1 -0.08 11 -0.18 12 -0.14 13 0.46 14 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.28 21 0.12 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 3 -0.43 4 -0.57 41 0.37 44 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.49 7 -0.55 8 0.28 9 0.18 > 8.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 10 15 16 hydrophobe 5 1 11 12 14 17 rings 6 2 8 9 11 12 13 rings 6 21 23 24 25 26 27 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 0183DCA000000001 > 74.7816 > 45.777 > 10050765 1 18193838137126040445 10165383 225 18335984251060033868 10411042 1 17978228262855080346 10595046 47 18342174471554210145 10835480 77 18336541634936371053 11135926 11 18338785793064136295 11315181 36 18131356337080469417 11578080 2 17460585931875002748 11719270 70 18410852170684555146 11963148 33 18335413616814722563 12107183 9 17837497354415400617 12730499 353 18410016550131327283 12788726 201 17203052894316536257 12838862 33 18270102604427860689 13073987 5 18411141299820488369 13383665 225 17677628470409735965 13533116 47 18409445847978383603 14790565 3 18122626325295955756 14933364 13 18412263960926669061 15183329 4 18413107260712441969 15250474 111 18129645496687515647 1577012 14 18130228160814625137 15927050 60 18339357582045207414 16993438 75 18046069525852707011 18335252 98 18334582369740157187 18681886 176 18271239542543059729 20771845 171 17822020787788490646 21033648 29 18196643215386549648 21344244 78 18128802059024231930 21521721 280 18341614879912254440 21781055 127 14201958940043006949 22224240 67 18410008879462310728 22311459 1 18409448115531549300 23559900 14 18341045320368031537 255183 451 18055359042150715734 3178227 256 18339090392408421624 335352 9 18341336669516701812 3411729 13 18409729560628007846 350125 39 18412543227741641380 3545911 37 18410011048700493477 4073 2 18260271884492396019 4098825 35 18262516992625538969 4325135 7 18411700998177906429 504579 68 18059282250167411997 5104073 3 18339652148983212699 5385378 56 18409443683530975226 5758199 1 18341332279142233664 59755656 215 18408888438363845452 6700243 42 16477991827113102518 > 546.64 22.23 3.72 0.71 34.63 4.31 -0.01 -7.19 -1.12 -7.58 0.75 -0.4 0.15 -0.72 > 1143.331 > 311.9 > 2 5 10 $$$$