REMARK Name = BDB044320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.601 -2.843 0.117 0.00 0.00 -0.304 N ATOM 2 H LIG 1 -0.401 -3.228 -0.799 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.356 -1.685 0.171 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.289 -0.923 1.141 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.402 -3.077 1.150 0.00 0.00 +0.139 C BRANCH 5 6 ATOM 6 C LIG 1 1.613 -2.215 0.767 0.00 0.00 +0.154 C ATOM 7 O LIG 1 2.087 -2.249 -0.376 0.00 0.00 -0.295 OA BRANCH 6 8 ATOM 8 C LIG 1 2.201 -1.314 1.847 0.00 0.00 +0.089 C BRANCH 8 9 ATOM 9 C LIG 1 2.489 0.097 1.303 0.00 0.00 +0.085 C BRANCH 9 12 ATOM 10 N LIG 1 4.221 -0.637 -0.262 0.00 0.00 -0.303 N ATOM 11 H LIG 1 3.431 -1.094 -0.719 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 3.930 0.211 0.785 0.00 0.00 +0.217 C ATOM 13 O LIG 1 4.758 0.997 1.234 0.00 0.00 -0.275 OA BRANCH 10 14 ATOM 14 C LIG 1 5.455 -0.493 -1.030 0.00 0.00 +0.162 C BRANCH 14 15 ATOM 15 C LIG 1 5.256 0.635 -2.076 0.00 0.00 +0.234 C ATOM 16 N LIG 1 6.422 1.107 -2.638 0.00 0.00 -0.308 N ATOM 17 H LIG 1 7.283 0.941 -2.131 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 4.146 1.068 -2.409 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 6.434 2.308 -3.450 0.00 0.00 +0.159 C BRANCH 19 20 ATOM 20 C LIG 1 6.729 3.519 -2.594 0.00 0.00 +0.058 A ATOM 21 N LIG 1 8.038 3.787 -2.348 0.00 0.00 -0.258 NA ATOM 22 C LIG 1 8.312 4.821 -1.523 0.00 0.00 +0.111 A ATOM 23 C LIG 1 7.345 5.605 -0.923 0.00 0.00 +0.020 A ATOM 24 C LIG 1 6.010 5.306 -1.169 0.00 0.00 +0.003 A ATOM 25 C LIG 1 5.694 4.243 -2.008 0.00 0.00 +0.025 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 15 BRANCH 14 26 ATOM 26 C LIG 1 5.874 -1.856 -1.638 0.00 0.00 +0.015 C ATOM 27 C LIG 1 5.039 -2.232 -2.872 0.00 0.00 +0.010 C BRANCH 26 29 ATOM 28 C LIG 1 7.905 -3.304 -2.230 0.00 0.00 +0.004 C ATOM 29 C LIG 1 7.385 -1.902 -1.939 0.00 0.00 +0.002 C ENDBRANCH 26 29 ENDBRANCH 14 26 ENDBRANCH 10 14 ENDBRANCH 9 12 BRANCH 9 30 ATOM 30 C LIG 1 2.179 1.234 2.321 0.00 0.00 -0.005 C ATOM 31 C LIG 1 2.798 1.016 3.708 0.00 0.00 +0.008 C ATOM 32 C LIG 1 0.670 1.462 2.462 0.00 0.00 +0.008 C ENDBRANCH 9 30 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 33 ATOM 33 C LIG 1 0.820 -4.549 1.212 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 -0.310 -5.520 1.608 0.00 0.00 -0.015 C ATOM 35 C LIG 1 0.204 -6.962 1.552 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -0.872 -5.226 3.002 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 5 33 ENDBRANCH 1 5 BRANCH 3 37 ATOM 37 C LIG 1 -2.287 -1.437 -1.040 0.00 0.00 +0.165 C BRANCH 37 38 ATOM 38 N LIG 1 -3.114 -0.262 -0.771 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -2.619 0.625 -0.852 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -4.188 -0.342 0.087 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -4.620 -1.416 0.505 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.793 1.018 0.480 0.00 0.00 +0.166 C BRANCH 42 43 ATOM 43 N LIG 1 -6.068 0.777 1.147 0.00 0.00 -0.269 N ATOM 44 H LIG 1 -6.057 0.184 1.965 0.00 0.00 +0.153 HD ATOM 45 C LIG 1 -7.229 0.696 0.443 0.00 0.00 +0.401 C ATOM 46 O LIG 1 -7.368 1.018 -0.725 0.00 0.00 -0.226 OA BRANCH 45 47 ATOM 47 O LIG 1 -8.185 0.187 1.252 0.00 0.00 -0.445 OA BRANCH 47 48 ATOM 48 C LIG 1 -9.540 -0.006 0.774 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -9.586 -1.056 -0.344 0.00 0.00 +0.055 C ATOM 50 C LIG 1 -10.181 1.319 0.352 0.00 0.00 +0.055 C ATOM 51 C LIG 1 -10.313 -0.547 1.991 0.00 0.00 +0.055 C ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 52 ATOM 52 C LIG 1 -3.825 1.784 1.399 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 -4.135 3.265 1.418 0.00 0.00 -0.045 A ATOM 54 C LIG 1 -4.989 3.806 2.388 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -5.306 5.164 2.373 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -4.780 5.994 1.382 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -3.928 5.465 0.413 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -3.605 4.108 0.429 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 42 52 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 59 ATOM 59 C LIG 1 -1.504 -1.266 -2.349 0.00 0.00 +0.088 C BRANCH 59 60 ATOM 60 C LIG 1 -0.456 -0.206 -2.289 0.00 0.00 +0.061 A ATOM 61 N LIG 1 -0.722 1.036 -1.751 0.00 0.00 -0.241 NA ATOM 62 C LIG 1 0.408 1.703 -1.840 0.00 0.00 +0.196 A ATOM 63 N LIG 1 1.394 0.946 -2.409 0.00 0.00 -0.351 N ATOM 64 H LIG 1 2.362 1.223 -2.561 0.00 0.00 +0.166 HD ATOM 65 C LIG 1 0.850 -0.269 -2.719 0.00 0.00 +0.107 A ENDBRANCH 59 60 ENDBRANCH 37 59 ENDBRANCH 3 37 TORSDOF 24