5711719 -OEChem-05231304583D 47 48 0 0 0 0 0 0 0999 V2000 -4.4234 -0.0207 -2.4182 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 0.3071 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 0.4418 0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 0.0957 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9183 -0.4376 -0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 -0.4207 1.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -2.4039 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 2.6592 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -1.2617 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 1.2841 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 0.1252 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -2.3254 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -2.3357 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -3.7381 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 2.8431 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 2.8545 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 3.7109 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -1.4290 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 1.0540 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -0.2954 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -0.4946 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 -0.1121 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -0.1008 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 -1.5006 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -3.2409 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -2.2314 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -1.5053 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -2.2545 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 -3.2484 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 -4.5778 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -3.8682 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -3.8675 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 2.5757 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 3.8930 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 2.2650 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 2.2684 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 2.6004 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 3.9034 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 3.6556 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 3.6561 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 4.7204 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -2.4016 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 1.8633 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -1.5076 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 1.4315 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 0.0171 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8051 -0.6628 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 47 1 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 21 44 1 0 0 0 0 23 46 1 0 0 0 0 M END > 5711719 > 0.6 > 1 11 12 24 13 14 22 25 15 17 16 9 19 23 10 20 8 5 4 7 21 6 18 2 3 > 22 1 -0.38 10 -0.12 11 0.54 18 -0.15 19 -0.15 2 -0.57 21 -0.05 22 0.5 23 0.45 3 -0.52 4 -0.1 42 0.15 43 0.15 44 0.15 45 0.4 46 0.06 47 0.37 5 -0.37 6 -0.51 7 0.14 8 0.14 9 -0.12 > 4 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 3 4 6 23 cation 4 7 12 13 14 hydrophobe 4 8 15 16 17 hydrophobe 5 4 5 6 22 23 rings 6 9 10 11 18 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0057276700000001 > 83.0328 > 45.67 > 10411042 1 18194404386136578042 10693767 8 18130518457242835750 11315621 136 18272086157806624079 12107183 9 17910688570647994529 12236239 1 17703792522603338075 12403259 415 17821447954956701629 12553582 1 18268147569838159262 12616971 3 18131632279796144863 12730499 353 18263657319021184235 13009979 54 17773610316322699664 13134695 92 18409724028319415988 13140716 1 18194678392317589936 13533116 47 18412833503828430683 13955234 65 18412265068415886619 15250474 111 18130776906979331223 15420108 30 17985529282076727258 15961568 22 16516251880515190517 17349148 13 17846782880008555743 17818456 19 17416135971088499809 17844677 252 18410579449167555153 1813 80 18129389189406301822 18222031 100 18271242695075480414 18785283 64 18261677064161818268 20369508 70 18335984186018339162 20645477 70 18335421283261767091 20693207 138 17968107421397758043 21033648 29 17749379378592660357 21049683 271 18261688008239687804 21065201 7 16515683338877832427 21344244 78 18201428152044651953 22033318 11 17697074403726846217 221490 88 18335702689608918621 22182313 1 17967800648852547997 22289505 5 18334288738977454716 2255824 54 18412265042846834654 23559900 14 18410291419448622843 312423 11 18271821090058066617 341906 21 15502362431824294701 3421961 26 18410293583995692570 46194498 28 17676778651063379101 474 4 18267866275260410121 495365 180 18339640169607436224 5104073 3 18410864261418173923 5281201 14 18260546706416721309 602551 16 15267047182161816951 633830 44 17914626187632303821 7364860 26 18412546526703324952 7471813 234 18201995486922467200 7495541 125 18114187410397200371 81228 2 17760374284422096194 8272917 22 18411707611836341172 8863177 126 18041860492383372995 9841814 1 18334573504168171994 > 451.39 11.07 4.02 1.37 20.19 1.22 0.53 -3.02 0.06 -7.66 0.02 1.29 0.02 0.16 > 941.328 > 262.6 > 2 5 10 $$$$