52540265 -OEChem-03282415143D 42 44 0 0 0 0 0 0 0999 V2000 3.9924 -0.9500 1.2856 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -1.5613 -0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1718 0.4353 0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 1.4063 1.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -3.6249 -0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -0.3157 -1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 0.3345 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3911 0.5305 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -1.1300 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 -1.6583 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -2.1681 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 0.2416 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 -0.2456 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -0.4648 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 -2.1455 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 1.1125 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 1.5418 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -1.4392 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -2.4103 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4749 2.1065 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 2.3200 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 0.8747 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 1.8344 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5911 2.0933 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3814 3.2822 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -2.9123 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -2.6893 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 -0.1313 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 -3.0732 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8539 -1.8352 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 0.9514 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 1.7172 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 2.7200 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 3.0978 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 1.0815 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4358 0.0831 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 1.1274 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 2.0485 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 2.7776 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4030 1.9969 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 3.4315 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0102 4.1306 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 30 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 52540265 > 0.8 > 3 113 141 49 68 72 56 86 98 87 42 103 32 112 93 52 107 121 19 63 66 140 16 5 139 76 149 54 126 148 92 35 128 135 105 94 144 38 36 111 83 57 69 78 114 120 99 100 41 34 46 137 9 145 28 25 33 85 132 10 80 131 101 71 47 96 13 8 75 62 89 147 127 12 24 51 77 60 124 104 23 97 73 143 91 133 29 61 4 21 123 125 79 2 14 146 110 31 129 130 37 90 55 59 15 138 65 48 117 122 88 106 18 108 119 44 82 26 53 115 45 134 109 22 142 67 64 70 27 58 95 74 11 116 84 81 1 50 17 40 136 102 39 20 30 43 118 6 7 > 35 1 -0.08 10 0.09 11 0.46 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.43 20 -0.15 21 -0.15 22 0.42 23 0.28 24 -0.29 25 -0.3 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.04 8 0.23 9 0.2 > 8 > 8 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 7 8 9 rings 6 10 12 13 14 15 18 rings 6 7 8 16 17 20 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0321B36900000003 > 74.483 > 40.673 > 10498660 4 18202570600697985634 10554248 39 18270387283555702359 10670039 82 18271822232915038468 10906281 52 17774167786984527763 117089 54 9799408961965772477 12422481 6 17168144486413299237 12596602 18 18040717017222025938 12633257 1 14273749451080749111 13782708 43 12031492282139612437 13911987 19 18060134302991064055 14117953 113 18337671915234926820 14123256 34 8502377749808206936 14251764 30 10663814183195403773 14420673 8 9007065673301180669 14739800 52 18129086983619128610 14767858 380 18202271520935126423 14931854 50 17989492905088059920 15575132 122 18410296904248414457 1813 80 11095890375828092978 19427546 20 18270676588985910631 20058555 10 18336262332823072861 20511986 3 18409438211484144672 20715895 44 18335699382473323893 21049683 271 18343298198477061825 21298829 104 18408604751479536333 21304303 64 18336266752697763709 22122407 14 17458638846800689268 235170 7 16128109905149570972 23559900 14 17774436212769730800 255183 451 16479912059651532503 270888 7 18408884040106318375 2748736 6 18409158896844634477 2838139 119 18339918329006427254 312425 54 15863788404595428240 3472631 163 18412828018717616694 3862424 121 13685147969278852301 44249763 50 17845919844589205686 465052 167 8502367854134965970 5104073 3 17530681021879495179 56633871 153 11169921588900492393 59682541 52 17060346176135347734 6898599 12 18272646866467241511 7970288 3 10087644788319693380 8863177 126 10159396739937448637 9981440 41 18338240474279227178 > 489.88 18.25 3.48 1.41 0.73 0.21 -0.4 -18.57 3.67 -2.11 0.86 0.35 -0.81 -0.23 > 1040.129 > 275.2 > 2 5 10 $$$$