REMARK Name = BDB044895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.083 -1.911 0.206 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.780 -0.090 0.033 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -3.564 0.171 0.991 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.852 -0.860 -0.633 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.753 -0.835 -1.861 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.589 0.919 -0.647 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -6.053 0.852 -0.148 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -6.862 -0.418 -0.514 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.491 -1.659 0.326 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.125 -2.881 -0.514 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.177 -3.199 -1.571 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.686 -1.967 -2.323 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.881 -0.710 -2.023 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.947 2.336 -0.470 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.548 3.281 -1.368 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.472 3.417 -1.099 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.993 2.882 0.984 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.506 1.892 1.897 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.406 2.306 2.771 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.189 4.193 1.102 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.673 5.163 2.949 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -3.240 4.886 2.481 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -2.454 6.200 2.425 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -0.899 -2.312 -0.568 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -1.117 -2.844 -1.402 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.198 -1.479 -0.684 0.00 0.00 +0.217 C ATOM 27 O LIG 1 0.343 -0.474 0.004 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 1.175 -1.879 -1.793 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 2.264 -0.797 -1.925 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 3.137 -0.974 -3.149 0.00 0.00 +0.216 C ATOM 31 N LIG 1 4.300 -0.214 -3.216 0.00 0.00 -0.303 N ATOM 32 C LIG 1 5.184 -0.383 -4.361 0.00 0.00 +0.132 C ATOM 33 O LIG 1 2.817 -1.747 -4.055 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 4.703 0.810 -2.240 0.00 0.00 +0.122 C BRANCH 34 35 ATOM 35 C LIG 1 5.426 0.217 -1.007 0.00 0.00 +0.103 C BRANCH 35 36 ATOM 36 N LIG 1 6.435 1.096 -0.399 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 7.037 0.468 0.788 0.00 0.00 +0.100 C ATOM 38 C LIG 1 8.222 1.289 1.366 0.00 0.00 +0.099 C ATOM 39 N LIG 1 8.172 2.754 1.139 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 8.927 3.121 -0.057 0.00 0.00 +0.105 C ATOM 41 C LIG 1 6.762 3.175 1.028 0.00 0.00 +0.099 C ATOM 42 C LIG 1 5.924 2.433 -0.049 0.00 0.00 +0.100 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 1.716 -3.315 -1.626 0.00 0.00 +0.048 C BRANCH 43 44 ATOM 44 C LIG 1 2.809 -3.508 -0.593 0.00 0.00 -0.047 A ATOM 45 C LIG 1 4.157 -3.548 -0.983 0.00 0.00 +0.003 A ATOM 46 C LIG 1 5.166 -3.725 -0.034 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.836 -3.885 1.314 0.00 0.00 +0.000 A ATOM 48 C LIG 1 3.502 -3.856 1.713 0.00 0.00 +0.000 A ATOM 49 C LIG 1 2.493 -3.662 0.765 0.00 0.00 +0.003 A ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 50 ATOM 50 C LIG 1 -1.839 -1.568 1.684 0.00 0.00 +0.087 C BRANCH 50 51 ATOM 51 C LIG 1 -1.255 -2.687 2.494 0.00 0.00 +0.051 A ATOM 52 N LIG 1 -0.158 -2.421 3.301 0.00 0.00 -0.252 NA ATOM 53 C LIG 1 0.182 -3.501 3.967 0.00 0.00 +0.156 A ATOM 54 S LIG 1 -0.775 -4.896 3.678 0.00 0.00 -0.084 S ATOM 55 C LIG 1 -1.726 -3.986 2.582 0.00 0.00 +0.070 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 21