1407 -OEChem-04232408483D 55 55 0 1 0 0 0 0 0999 V2000 -0.5995 0.7752 -3.7484 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 1.5079 -1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 2.1022 1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.7955 -2.4453 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3270 0.1335 -2.6931 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0733 2.1380 -1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.3561 -2.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 2.1727 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -2.1031 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 2.8245 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 2.8634 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 -2.9735 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 2.1966 2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 0.7121 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -3.7099 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 0.0960 2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -3.3255 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 -1.3671 1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -2.2700 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -1.8828 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 -0.4396 1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 -0.1520 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 1.2620 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 0.1830 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 0.6036 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5934 2.8346 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 2.5334 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 -1.5971 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -1.7179 -3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 1.6314 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -1.9056 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 3.3676 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 3.9125 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 2.3878 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -3.1712 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 2.3050 3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 2.7273 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 0.5855 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 0.1739 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 -4.7883 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 -3.5320 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 0.6462 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4505 0.1783 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -3.9385 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -1.4778 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 -1.9504 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 -1.7932 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 -1.6559 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 -2.5631 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.9911 3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -0.2187 2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 0.2488 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -0.8311 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 -0.3024 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 2.4315 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 3 0 0 0 8 30 1 0 0 0 0 9 12 2 3 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 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 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 3 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 1407 > 1.6 > 2 45 95 33 74 6 42 1 37 23 96 39 60 93 69 55 17 38 78 35 12 13 47 51 53 30 83 62 99 40 24 82 26 102 90 49 65 94 77 46 72 97 28 15 58 16 63 34 43 103 98 22 54 88 61 27 87 4 29 84 48 25 85 66 76 75 92 50 86 56 3 14 59 79 7 105 104 73 68 11 80 52 44 81 20 32 70 19 10 21 67 64 31 9 101 41 18 36 5 100 71 57 8 91 89 > 27 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > 23 > 0 > 2 > 0 > 3 > 0 > 1 > 1 > 0000057F00000002 > 6.263 > 35.58 > 11112662 9 17845949488659425433 11244481 83 17265835931036948625 12156800 1 17614612328027266950 12539773 59 17981302797491437254 12788726 201 17629732755897771493 13615921 28 17264118953456962095 14114207 22 10741276036362176526 35225 105 17418364796778947561 445580 13 18410573964378436129 469060 322 17024860700752776618 4918855 1 18191607267336991326 81228 2 17130398329162014148 > 455.72 6.37 4.6 3.72 0.26 1.87 2.79 -2.19 -6.04 0.5 -0.46 -1.68 0.14 -1.36 > 868.596 > 278.9 > 2 5 10 $$$$