11975273 -OEChem-04172423323D 80 79 0 0 0 0 0 0 0999 V2000 0.2628 2.2661 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 -0.3228 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 1.3162 2.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 1.6165 2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 2.5886 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -0.6597 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 2.3453 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 0.8288 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 1.3119 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 0.6180 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 1.6376 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -2.2351 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 0.5956 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -2.5300 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 2.4713 -1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 -1.0202 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 1.1566 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -3.0694 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 3.7099 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 2.1669 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 1.6709 -3.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 -3.4257 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 0.1061 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -3.3394 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4142 -0.3768 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 -2.8750 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5531 0.0325 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7683 -1.4234 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -1.9741 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 -3.1872 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 2.9556 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 1.2608 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 -0.0701 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 -1.2271 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 0.3308 3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 2.0300 3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 1.5709 3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 2.6451 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 3.6192 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 1.9449 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 0.2000 -2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 -1.4513 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 0.3477 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 -0.3949 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -0.2538 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 0.1753 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -3.2506 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -1.6189 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 3.1731 -2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -0.1876 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 1.9838 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 1.5880 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -2.3660 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -4.0185 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 4.4784 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 3.8377 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 3.9202 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 3.0056 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 2.1897 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 2.3562 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 1.8728 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1109 2.4452 -4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 0.7082 -3.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 -4.2268 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -3.2328 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8911 -3.8061 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -0.2642 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 -4.0035 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9885 -0.8510 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3345 0.5196 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2693 0.7178 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5617 -1.0556 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1212 -2.3338 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9149 -1.6983 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -0.9253 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 -2.1347 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 -2.1541 3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -3.6817 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 -3.8520 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 -2.2698 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 24 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 25 2 0 0 0 0 23 67 1 0 0 0 0 24 26 2 0 0 0 0 24 68 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > 11975273 > 1.8 > 22 186 92 78 45 111 48 179 101 38 43 65 128 28 191 171 159 98 63 83 2 152 86 120 158 142 5 164 124 155 136 144 72 20 39 55 149 187 10 163 182 125 88 33 59 129 178 104 50 94 23 134 131 64 118 170 12 119 14 143 26 24 183 181 116 27 19 166 67 177 106 165 150 3 123 7 80 21 87 17 75 112 76 95 153 114 70 8 121 126 122 93 145 172 66 44 160 185 138 99 30 100 110 190 132 175 15 31 108 184 176 47 188 4 117 25 127 56 133 168 73 169 154 79 167 180 161 57 46 109 105 91 60 156 52 84 71 103 115 157 189 85 102 174 69 1 90 53 37 11 32 36 61 6 130 140 141 68 89 49 107 29 148 42 35 41 146 77 9 62 137 34 16 82 74 81 173 147 58 40 54 113 135 13 97 18 151 139 96 162 51 > 36 1 0.14 10 -0.29 11 -0.28 12 -0.28 13 0.14 14 0.14 15 -0.29 16 -0.29 17 0.14 18 0.14 19 0.14 2 0.14 20 0.14 21 0.14 22 0.14 23 -0.29 24 -0.29 25 -0.28 26 -0.28 27 0.14 28 0.14 29 0.14 3 0.14 30 0.14 4 0.14 43 0.15 44 0.15 49 0.15 5 0.14 50 0.15 6 0.14 67 0.15 68 0.15 7 -0.28 8 -0.28 9 -0.29 > 15 > 11 1 19 hydrophobe 1 20 hydrophobe 1 21 hydrophobe 1 22 hydrophobe 3 25 27 28 hydrophobe 3 26 29 30 hydrophobe 4 1 5 7 15 hydrophobe 4 11 13 17 23 hydrophobe 4 12 14 18 24 hydrophobe 4 2 6 8 16 hydrophobe 4 3 4 9 10 hydrophobe > 30 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 00B6BA6900000016 > 25.3878 > 55.87 > 10864689 126 18192995924884567135 11170278 141 17826810418546343075 13111901 137 18337124414194291278 13165053 103 16839416778536074830 13165054 342 17749659801012083928 13402501 40 18410016541562660479 13561361 72 18187650227508099814 13617811 41 18114183017194367957 13751561 76 18410847733625064762 15406563 190 17241616009856456517 15968369 26 17828453926499282213 15975801 100 17603579699589221900 16067690 210 17531806982041921304 20429585 67 18272089361893638181 20764821 26 18264212589367605783 3737641 26 18058726901509947548 437795 51 18273498965807163559 484989 97 18265905661766705774 508706 21 18335697303683233567 563151 248 17846215626888066975 59755656 215 18410290316016229835 86090 222 18411414016662485427 > 617.39 15.22 4.82 2.71 16.56 2.11 -0.44 0.6 0.6 -1.68 0.1 0.08 -1 5.22 > 1174.151 > 375.4 > 2 5 10 $$$$