52835370 -OEChem-03282416143D 64 66 0 1 0 0 0 0 0999 V2000 10.6107 -0.6235 -0.7261 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 -1.6562 1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 2.2987 -1.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -0.6952 0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4307 -0.0678 -0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 0.0691 0.5294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 1.3801 1.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 -0.1879 0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 1.5681 0.1499 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9844 0.1589 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 2.6255 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9294 2.3300 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2329 0.9083 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2056 -1.7795 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9368 -1.1689 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 1.8027 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 1.1174 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -1.1531 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 0.5772 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 -0.8764 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2274 -1.5568 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2084 -3.2752 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4026 -1.0923 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 1.4746 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 0.1829 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -0.2905 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -0.4736 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0412 -0.2102 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0362 -0.5767 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4164 -0.3133 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9139 -0.4966 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 1.6587 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 0.0080 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 -0.5967 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 3.6226 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 2.6548 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 2.4579 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4753 3.0515 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9871 0.8118 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3013 0.7928 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 1.8404 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 1.6422 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 -1.8194 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -1.6568 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 1.4340 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 -0.0689 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -1.8374 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 -0.2550 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 0.9550 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 -1.5431 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8384 -0.7183 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7327 -2.4131 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3341 -3.7756 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1910 -3.4639 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1052 -3.7631 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5075 -1.4274 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3340 -0.0046 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3354 -1.3492 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 1.5768 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 2.3285 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -0.5254 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6868 -0.0843 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4102 -0.7160 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0886 -0.2527 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 M END > 52835370 > 1.4 > 1 42 65 67 89 39 52 18 59 33 76 3 64 73 2 44 40 16 45 31 4 53 82 86 77 27 51 72 41 83 84 28 15 87 8 71 49 26 80 34 48 32 78 47 85 12 58 5 88 36 57 63 43 70 62 37 7 56 22 24 10 74 13 17 75 91 50 20 54 68 66 6 29 21 38 61 46 23 55 9 19 90 14 35 25 60 81 79 30 11 69 > 31 1 -0.18 10 0.3 13 0.3 14 0.06 15 0.57 16 0.57 17 0.3 18 0.3 19 0.37 2 -0.57 20 0.37 24 0.36 25 0.57 26 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.18 4 -0.57 49 0.37 5 -0.66 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.84 9 0.06 > 10.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 cation 4 14 21 22 23 hydrophobe 6 26 27 28 29 30 31 rings 6 5 9 10 11 12 13 rings 6 6 8 17 18 19 20 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0326342A00000001 > 107.0121 > 45.671 > 10076449 9 18059861675040367106 10162869 55 17458063781862084534 10462385 53 18271255945234620995 10674148 151 18335139787849587161 11135926 11 16056879113237215077 11315181 36 16877665669339050329 11477941 20 16515680027716809901 11578821 258 10737583717339978670 11828042 226 17774155847234934856 12082328 90 18408884001467300804 12089408 11 18040716940650708880 1361 4 18336825278043696370 13673619 4 18273212015016754089 13690498 29 18409441489119490605 14118638 360 18261390009901810370 14429380 56 15936413364688688478 150020 25 18343015575841996312 15021287 119 15123786293135402617 15142383 8 8142085360703822598 15152005 1 17908420604847757327 15183329 4 16805317803793598155 15392192 29 18113626707787374051 15461852 350 18261115162591860932 15510794 2 17917710180002800132 1577012 14 17676765375203558576 15979999 66 18040714783818641356 16989713 51 18340479050172788759 1754911 235 16225764121324208390 17686467 74 17967814976689802508 1818759 1 16558755607653400444 18335252 98 18272374157254959462 18608769 82 18273213114401599286 18643901 69 18410857668622378517 20105231 36 17346600768704978678 21133410 32 14852183892156668889 21150785 3 17676207970442981490 21267235 1 17989207049397441304 21781051 124 18201444718139719734 21792961 116 18060419084111384624 21927370 108 17131840854152656440 22288116 15 17748829626883653563 22899556 56 12319171897956126493 23424782 7 18273496763127347950 23569917 315 18271532984333236022 23569943 247 17624993638609860822 2747138 104 17846493729904214856 3178227 256 16774078479884162030 335507 130 18187374216325881733 3633792 109 14851877024589160720 395649 100 18041000648282686283 4073 2 18269558234977260849 4339292 15 18342167891263685239 437795 160 18334565863953719336 44389302 135 11743845708799115340 445580 160 18342176682935236711 44802255 64 13695862650209251275 484989 97 18341895233406161120 504579 68 17095240332413871769 5047190 19 17458918149146414971 504843 32 13695881332758463081 5381727 24 18408882916207365410 54039377 194 18131351929251539965 54583773 228 18337677516320777308 54728670 133 16414930639324455465 57676310 188 17894909585998401162 58083652 198 15625928851067380913 58260988 114 16127793302226645717 636775 8 18272375274040979670 6691757 9 16732996305379840153 9995097 26 18343866636897254348 999808 66 17418093213170104245 > 602.3 33.87 2.4 1.28 38.78 0.09 -0.12 -17.28 -6.9 -7.44 -0.17 0.56 -0.03 1.85 > 1246.249 > 345.3 > 2 5 10 $$$$