REMARK Name = BDB038464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.347 1.472 1.509 0.00 0.00 +0.121 A ATOM 2 N LIG 1 0.097 1.323 1.030 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.269 0.141 0.481 0.00 0.00 +0.131 A ATOM 4 C LIG 1 0.605 -0.933 0.413 0.00 0.00 +0.054 A ATOM 5 C LIG 1 1.886 -0.800 0.947 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.251 0.418 1.512 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.584 0.066 -0.014 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -2.231 -1.036 -0.550 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -1.859 -2.184 -0.708 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -3.579 -0.587 -0.923 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.601 -1.316 -1.505 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -5.809 -0.656 -1.765 0.00 0.00 -0.021 A ATOM 13 C LIG 1 -5.945 0.713 -1.425 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.895 1.442 -0.834 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -3.707 0.759 -0.591 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -2.431 1.247 0.020 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -5.043 2.895 -0.471 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -4.901 3.108 0.866 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -6.250 3.424 -0.811 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -4.107 3.676 -1.075 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.965 -1.390 -2.392 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 -8.045 -1.473 -1.474 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 -7.666 -1.612 -0.589 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 24 ATOM 24 C LIG 1 2.831 -1.917 0.912 0.00 0.00 +0.079 A ATOM 25 N LIG 1 2.606 -3.131 1.531 0.00 0.00 -0.266 N ATOM 26 C LIG 1 1.465 -3.515 2.333 0.00 0.00 +0.173 C ATOM 27 N LIG 1 3.602 -4.022 1.357 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 4.493 -3.358 0.622 0.00 0.00 +0.146 A ATOM 29 C LIG 1 4.080 -2.048 0.319 0.00 0.00 +0.064 A BRANCH 29 30 ATOM 30 C LIG 1 4.827 -0.955 -0.511 0.00 0.00 +0.167 A ATOM 31 N LIG 1 6.047 -1.039 -1.132 0.00 0.00 -0.316 N ATOM 32 C LIG 1 6.946 -2.157 -1.196 0.00 0.00 +0.152 C ATOM 33 C LIG 1 6.271 0.176 -1.708 0.00 0.00 +0.225 A ATOM 34 N LIG 1 5.257 0.970 -1.467 0.00 0.00 -0.138 NA ATOM 35 N LIG 1 4.348 0.258 -0.724 0.00 0.00 -0.129 NA ENDBRANCH 29 30 ENDBRANCH 5 24 BRANCH 1 36 ATOM 36 N LIG 1 1.753 2.687 2.084 0.00 0.00 -0.329 N ATOM 37 H LIG 1 2.677 2.924 1.728 0.00 0.00 +0.147 HD BRANCH 36 39 ATOM 38 C LIG 1 0.858 4.441 0.592 0.00 0.00 +0.024 C ATOM 39 C LIG 1 0.821 3.805 1.974 0.00 0.00 +0.099 C ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 8