53481524 -OEChem-09042100383D 51 52 0 1 0 0 0 0 0999 V2000 -0.2936 -0.8809 1.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 1.8363 -1.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 1.7943 1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 2.3432 -0.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -2.1456 0.7634 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0162 -3.0229 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -1.8881 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8551 -2.3159 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 -1.0054 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 -0.8998 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 -2.8477 1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -0.2725 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 -0.7202 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1551 -0.1773 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 1.0470 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 0.2200 -0.6177 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6375 1.7536 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 1.1428 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -0.8091 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 1.7041 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 0.4218 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 3.1657 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 1.5566 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -3.2384 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 -3.9870 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 -2.8414 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -1.3847 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 -2.3216 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -2.8775 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 -1.4778 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -0.0564 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5738 -2.1874 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -3.7503 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1447 -3.1432 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -1.6718 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -0.2840 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -0.2532 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -1.3454 -2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5815 -0.0797 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 -1.5077 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 1.8503 2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 1.1248 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 2.6685 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -0.5331 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 1.0858 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.8770 -2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 3.3357 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 3.8576 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 3.4417 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 2.7920 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9654 2.6563 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 2 50 1 0 0 0 0 3 23 1 0 0 0 0 3 51 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > 53481524 > 0.8 > 1 23 89 100 75 28 108 32 111 104 14 80 62 6 112 94 73 50 99 13 31 98 63 18 79 107 22 34 20 43 82 21 90 59 29 76 86 39 102 96 30 91 53 17 101 109 37 85 81 48 38 10 65 8 27 2 110 5 61 26 71 92 105 12 19 4 41 46 64 70 55 83 69 74 11 44 7 60 42 16 51 93 88 9 56 66 87 84 24 97 68 33 40 106 35 49 52 36 78 15 25 57 67 45 47 72 54 58 103 77 3 95 > 19 1 -0.36 10 -0.14 12 0.08 14 -0.14 15 -0.14 16 0.06 17 -0.14 18 0.08 19 0.14 2 -0.53 20 0.14 22 0.14 23 0.66 3 -0.65 4 -0.57 5 0.28 50 0.45 51 0.5 8 0.14 > 5.8 > 9 1 1 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 4 7 9 13 16 hydrophobe 6 1 5 6 8 10 12 rings 6 10 12 14 15 17 18 rings > 23 > 1 > 1 > 0 > 0 > 0 > 1 > 9 > 0330103400000001 > 66.4929 > 45.758 > 10498660 4 18413666915877093344 11370993 144 13118268279452071460 11370993 70 18410006667570101100 11387372 6 12700386996841716575 11552529 35 13118293628185716816 11640471 11 18263645069584986999 11725454 13 16298931092250079991 12403259 327 13912334472703194238 12892183 10 12396883115351824310 13134695 92 16956746719668981570 13583140 156 17095243661272197256 14123250 116 18272098149286092592 14142880 1 18113909264178068575 14251757 17 17774150335762498536 14251764 38 18270398412412116648 14787075 74 18337110180820819659 14790565 3 17915746367143998409 15475509 8 16271359696355675561 15848702 105 18411973676396962939 16945 1 17555423191185930491 16994733 274 16805865322720868669 17980427 23 17908393902201725322 1813 80 11959727192132281890 19765921 60 18334287660967212555 21095088 737 18059015111259038016 22182937 141 18335433382058097850 22749437 52 18338802324857520700 22907989 373 18047770470034076404 23227448 37 18410014368287908679 23352939 185 17772196568214730531 235170 7 16773801419780677244 23559900 14 18059001762458828182 394222 165 17970056760592196819 4028521 119 18412266151053645334 4072396 5 11386945320548070821 469060 322 17605293941449458371 474 4 18187649046412971178 526903 126 18412545435280413488 57724786 102 17095815330436354508 6034566 193 17823722882431291852 6786 2 13393905845614663227 84936 182 18337106744577574410 9709674 26 18129384955064426176 9981440 41 18337663230811405274 > 449.85 9.2 3.53 1.75 9.76 0.23 -0.17 -6.04 5.52 -1.14 -1.21 -0.21 0.11 -0.92 > 937.862 > 257.8 > 2 5 10 $$$$