5281223 -OEChem-05142423443D 99101 0 1 0 0 0 0 0999 V2000 12.0812 0.8539 0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9347 -3.2780 0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0702 2.1290 0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0324 -0.0115 0.1288 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7516 -0.2558 1.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3397 -0.8361 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8675 -1.2437 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6821 -1.6033 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9019 -2.2585 0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1610 0.2074 2.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6466 0.4837 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1696 -1.8106 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4379 0.0932 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1960 1.6535 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8297 2.1354 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 3.6142 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 1.3810 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 1.8314 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7433 -0.8665 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 1.0126 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0607 -0.0571 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8296 1.4421 0.7319 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6072 -0.2416 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9005 1.8981 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7021 1.0015 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3230 -0.9050 2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0811 -2.3076 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 1.4161 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4194 -1.0642 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6669 1.6671 -1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 2.8750 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 0.5209 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1720 -0.5721 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9232 -1.3270 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 0.7653 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0409 -2.8089 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7554 -0.6552 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 -0.1511 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 -1.1894 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 0.0587 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -0.4193 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 -0.8580 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -2.3194 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7827 -1.7795 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8187 -0.6972 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7480 -2.3693 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5166 -0.9097 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8792 -2.7553 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6105 1.1501 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9474 0.3730 3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4781 -0.5514 3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9545 -0.1699 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4263 -2.5374 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2636 -1.2970 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8980 -2.3705 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1909 0.8751 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4895 0.5921 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 -0.4734 -3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1370 -3.6977 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8894 2.3196 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 4.1507 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0193 3.8413 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6925 4.0298 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 0.3185 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.8888 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 -0.0431 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5484 -0.2733 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7889 -0.3685 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4135 1.7020 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4622 1.9836 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5613 2.9154 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4652 -1.5693 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0375 0.0860 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1385 -1.2753 2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2884 -3.0202 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9904 -2.6698 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2519 -2.3554 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5791 -2.1131 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0472 0.9616 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0334 2.3371 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1636 2.2743 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8855 3.0819 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 3.1266 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 3.5115 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 3.1679 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -0.5144 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0286 0.4750 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 1.7864 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5839 -2.9947 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5754 -3.2990 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0801 -3.3192 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7909 0.4190 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 -1.1665 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -2.2494 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 1.0940 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 0.6440 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -2.6169 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 -2.5892 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0883 -2.9357 0.1688 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 9 1 0 0 0 0 2 59 1 0 0 0 0 3 22 1 0 0 0 0 3 82 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 14 2 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 15 1 0 0 0 0 14 60 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 18 1 0 0 0 0 17 64 1 0 0 0 0 18 20 2 0 0 0 0 18 65 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 66 1 0 0 0 0 21 22 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 24 1 0 0 0 0 22 69 1 0 0 0 0 23 25 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 30 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 2 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 32 35 1 0 0 0 0 32 86 1 0 0 0 0 33 34 1 0 0 0 0 33 87 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 39 1 0 0 0 0 37 92 1 0 0 0 0 38 40 1 0 0 0 0 38 93 1 0 0 0 0 39 41 2 0 0 0 0 39 94 1 0 0 0 0 40 42 2 0 0 0 0 40 95 1 0 0 0 0 41 42 1 0 0 0 0 41 96 1 0 0 0 0 42 43 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 M END > 5281223 > 1.2 > 2 41 116 125 84 107 52 117 69 145 68 139 6 97 48 27 12 58 144 43 98 49 81 87 53 18 121 63 151 96 30 1 3 132 17 60 137 111 67 141 15 28 105 39 122 126 71 46 131 34 62 133 77 45 129 64 42 85 94 153 127 78 102 134 29 136 5 89 73 33 138 10 152 90 143 54 88 76 61 24 112 103 100 66 108 40 70 22 25 154 110 14 93 31 16 114 8 26 91 23 101 47 149 72 82 109 51 56 57 83 38 55 59 20 155 128 65 19 44 118 135 11 140 50 99 123 35 124 32 36 148 21 9 80 13 7 150 86 92 106 142 115 130 120 95 146 75 79 119 74 113 4 156 37 147 104 > 53 1 -0.3 10 0.09 11 -0.19 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 0.14 2 -0.68 20 -0.15 22 0.28 23 -0.14 24 0.14 25 -0.28 28 -0.14 29 -0.15 3 -0.68 30 0.14 31 0.14 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 0.14 37 -0.15 38 -0.15 39 -0.15 4 0.09 40 -0.15 41 -0.15 42 -0.14 43 0.14 5 -0.04 52 0.15 59 0.4 6 0.09 60 0.15 64 0.15 65 0.15 66 0.15 7 0.09 78 0.15 82 0.4 86 0.15 87 0.15 88 0.15 9 0.28 92 0.15 93 0.15 94 0.15 95 0.15 96 0.15 > 11.8 > 13 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 36 hydrophobe 1 43 hydrophobe 3 19 26 27 hydrophobe 3 6 12 13 hydrophobe 6 19 21 22 23 24 25 rings 7 1 4 5 6 7 8 9 rings > 43 > 4 > 0 > 9 > 0 > 0 > 1 > 1 > 005095C700000002 > 117.4818 > 65.974 > 11828042 53 18057892347518086097 12013929 2 18408885161620322689 12559415 86 18113618980170959629 14251920 17 9367347033261884150 15219723 13 18186798071573992995 15343295 29 18413105053879889077 15424357 1 18344146990918928443 15538507 75 18342740723404045974 21026386 69 12823026292905032242 21026386 74 17896325887380886076 23528521 120 10303816471227336564 3991529 128 13840265884298159113 57303763 39 12035737531427301521 9663363 56 15985387802369167393 > 867.31 92.64 2.94 1.4 72.24 0.36 -0.46 -15.29 -16.97 -2.92 0.09 -3.1 -0.25 0.62 > 1777.487 > 500.6 > 2 5 10 $$$$