18710570 -OEChem-04192423463D 58 57 0 1 0 0 0 0 0999 V2000 -5.2940 -2.3221 0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 -0.3799 1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -2.3900 2.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 -2.1991 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -1.7840 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -1.7574 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9893 -2.2958 -2.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 -0.2592 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -1.8565 -3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 0.4527 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -1.2787 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -1.3766 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 1.9500 1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -0.5825 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -0.0116 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 2.5529 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 1.8686 -2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 0.5040 -1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 4.0101 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 3.4048 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 2.6739 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 -1.2491 1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 3.2052 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 -0.8796 2.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -1.8060 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -3.2917 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -0.6916 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 -2.1786 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 -2.2033 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -3.3905 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -1.9210 -3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 0.2739 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 -0.7647 -3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -2.2339 -4.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -2.2401 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -0.0661 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3525 -2.2945 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -0.7463 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -1.9578 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -1.9174 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 2.2265 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 2.3550 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5231 -2.0347 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 -0.5914 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 0.4754 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 0.6174 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 2.2900 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 2.4138 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 1.7550 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -0.1314 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 4.0974 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 5.0301 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 3.6690 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 2.8414 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 3.0558 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -1.7552 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 -1.1246 3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 -0.0948 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 43 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 22 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 46 1 0 0 0 0 16 20 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 2 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 18710570 > 1.6 > 1 89 101 38 41 31 29 91 6 27 60 57 70 75 35 99 52 80 104 78 2 95 23 19 13 54 14 5 81 85 98 109 47 17 67 8 9 107 21 114 93 28 61 48 103 49 63 88 77 94 20 87 11 92 110 90 68 36 74 73 25 97 46 44 83 56 115 112 16 59 66 30 58 108 45 86 84 100 71 37 51 33 62 111 113 40 4 32 24 53 39 55 7 69 64 42 26 15 43 102 72 10 82 3 79 18 96 34 106 50 65 22 105 76 12 > 28 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.43 20 -0.29 21 -0.29 22 0.66 23 -0.29 24 0.28 3 -0.57 32 0.15 36 0.15 43 0.4 46 0.15 47 0.15 50 0.15 53 0.15 54 0.15 55 0.15 6 0.42 8 -0.29 > 15 > 5 1 1 acceptor 1 1 donor 1 3 acceptor 1 9 hydrophobe 4 11 12 14 15 hydrophobe > 24 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 011D802A00000001 > 11.6852 > 25.372 > 11427363 43 16376585114315403907 11595378 159 18341605993202938714 12717326 25 16762493802079047770 13615921 28 18187091693034214203 14251757 17 14923933518909654402 15403338 16 18188215402877280247 19026451 147 18189616210122614787 19734167 9 17702396043424444060 208703 8 18336838557850116063 3459 110 15410601606116799165 35225 105 17625783164122491388 6422251 121 17256820417006058947 > 476.3 9.88 4.65 3.09 1.47 4.13 -0.76 -6.98 3.83 -3.59 -1.6 1.25 -1.85 -3.08 > 898.218 > 293.7 > 2 5 10 $$$$