REMARK Name = BDB037463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.695 1.902 -0.112 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.697 0.919 -0.234 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.454 -0.441 -0.289 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.720 -1.066 -0.205 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.692 -0.149 -0.033 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -0.074 -1.013 -0.342 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.864 0.076 -0.917 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.084 1.051 -0.258 0.00 0.00 -0.217 N ATOM 9 C LIG 1 0.648 1.484 -0.294 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.603 2.236 -0.077 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.167 -1.577 1.052 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.395 -2.961 1.191 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.603 -3.536 2.447 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.590 -2.732 3.577 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.785 -3.283 4.782 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.372 -1.366 3.475 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.161 -0.789 2.220 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.899 2.156 -0.623 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.219 2.225 -0.154 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.038 3.293 -0.524 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.552 4.282 -1.378 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.253 4.197 -1.877 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.429 3.131 -1.509 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 -3.038 -2.503 -0.253 0.00 0.00 +0.265 C ATOM 25 N LIG 1 -4.344 -2.779 0.078 0.00 0.00 -0.297 N ATOM 26 H LIG 1 -4.945 -1.964 0.179 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -2.233 -3.363 -0.594 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.913 -4.091 -0.120 0.00 0.00 +0.223 C BRANCH 28 29 ATOM 29 C LIG 1 -5.437 -4.269 -1.485 0.00 0.00 +0.081 C ATOM 30 N LIG 1 -5.869 -4.398 -2.555 0.00 0.00 -0.195 NA ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 31 ATOM 31 N LIG 1 2.268 -0.297 -1.129 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.670 -0.012 -2.012 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.165 -0.479 -0.099 0.00 0.00 +0.245 C ATOM 34 O LIG 1 2.885 -0.405 1.088 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 4.577 -0.723 -0.502 0.00 0.00 +0.037 A ATOM 36 C LIG 1 5.599 -0.311 0.364 0.00 0.00 +0.025 A ATOM 37 C LIG 1 6.947 -0.524 0.034 0.00 0.00 +0.056 A ATOM 38 C LIG 1 7.255 -1.153 -1.183 0.00 0.00 +0.012 A ATOM 39 C LIG 1 6.239 -1.579 -2.041 0.00 0.00 +0.001 A ATOM 40 C LIG 1 4.901 -1.370 -1.701 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 8.044 -0.050 0.955 0.00 0.00 +0.417 C ATOM 42 F LIG 1 7.706 -0.111 2.272 0.00 0.00 -0.166 F ATOM 43 F LIG 1 9.192 -0.776 0.834 0.00 0.00 -0.166 F ATOM 44 F LIG 1 8.396 1.243 0.715 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -0.458 4.410 -0.220 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.897 3.186 0.576 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9