REMARK Name = BDB020724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.729 0.082 -1.226 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.201 0.398 -0.137 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.070 1.776 0.470 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.142 -0.528 0.216 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.219 -1.724 -0.559 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.377 -2.000 -1.654 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -0.748 -3.214 -2.207 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.811 -3.720 -1.433 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.084 -2.796 -0.454 0.00 0.00 +0.092 A ATOM 10 C LIG 1 0.634 -1.046 -1.949 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.144 -3.934 -3.447 0.00 0.00 +0.068 A ATOM 12 N LIG 1 0.837 -3.486 -4.284 0.00 0.00 -0.277 N ATOM 13 H LIG 1 1.329 -2.603 -4.263 0.00 0.00 +0.189 HD ATOM 14 N LIG 1 1.148 -4.352 -5.268 0.00 0.00 -0.182 NA ATOM 15 C LIG 1 0.319 -5.375 -5.056 0.00 0.00 +0.135 A ATOM 16 C LIG 1 -0.511 -5.168 -3.939 0.00 0.00 +0.049 A ENDBRANCH 7 11 BRANCH 1 19 ATOM 17 N LIG 1 2.830 1.054 -0.617 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.592 0.719 0.311 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.882 0.952 -1.603 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.958 1.482 -2.704 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.899 2.023 -0.712 0.00 0.00 +0.149 C BRANCH 21 23 ATOM 22 C LIG 1 6.288 1.400 -0.198 0.00 0.00 +0.132 A ATOM 23 C LIG 1 5.025 1.648 0.197 0.00 0.00 +0.075 A ATOM 24 C LIG 1 4.737 1.598 1.661 0.00 0.00 +0.257 A ATOM 25 O LIG 1 3.611 1.808 2.106 0.00 0.00 -0.267 OA ATOM 26 N LIG 1 5.787 1.283 2.488 0.00 0.00 -0.326 N ATOM 27 H LIG 1 5.565 1.243 3.476 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 7.055 0.977 2.056 0.00 0.00 +0.019 A ATOM 29 C LIG 1 8.063 0.600 3.097 0.00 0.00 +0.063 C ATOM 30 C LIG 1 7.319 1.016 0.742 0.00 0.00 +0.067 A BRANCH 22 32 ATOM 31 C LIG 1 7.327 2.608 -1.885 0.00 0.00 +0.277 C ATOM 32 O LIG 1 6.665 1.395 -1.524 0.00 0.00 -0.495 OA ENDBRANCH 22 32 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 33 ATOM 33 C LIG 1 -2.066 -0.284 1.426 0.00 0.00 +0.101 C ATOM 34 C LIG 1 -2.264 -1.456 2.407 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 35 N LIG 1 -3.287 0.465 1.079 0.00 0.00 -0.292 NA ATOM 36 C LIG 1 -3.948 1.123 2.220 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.365 0.594 2.539 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -6.302 0.591 1.398 0.00 0.00 -0.292 NA ATOM 39 C LIG 1 -5.584 0.536 0.106 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -4.242 -0.226 0.201 0.00 0.00 +0.100 C BRANCH 38 41 ATOM 41 C LIG 1 -7.245 1.738 1.449 0.00 0.00 +0.198 C BRANCH 41 42 ATOM 42 C LIG 1 -8.339 1.835 0.364 0.00 0.00 +0.402 C ATOM 43 F LIG 1 -9.173 2.869 0.635 0.00 0.00 -0.169 F ATOM 44 F LIG 1 -7.816 2.056 -0.863 0.00 0.00 -0.169 F ATOM 45 F LIG 1 -9.093 0.715 0.303 0.00 0.00 -0.169 F ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 9