REMARK Name = BDB038524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.964 -1.481 -1.254 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.644 -1.235 -1.361 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.012 -0.557 -0.374 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.685 -0.119 0.756 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.041 -0.413 0.896 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.679 -1.116 -0.122 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.365 -0.329 -0.558 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.252 0.274 0.321 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.084 0.742 1.431 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.565 0.257 -0.338 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.772 0.740 0.132 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.899 0.601 -0.689 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.772 -0.039 -1.946 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.535 -0.527 -2.410 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.433 -0.364 -1.577 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.010 -0.780 -1.779 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.402 -1.203 -3.749 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.575 -1.292 -4.435 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.535 -0.549 -4.570 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.929 -2.476 -3.643 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.246 1.078 -0.214 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.891 -0.010 0.437 0.00 0.00 -0.367 OA BRANCH 22 23 ATOM 23 C LIG 1 8.172 0.290 1.036 0.00 0.00 +0.170 C ATOM 24 C LIG 1 8.178 1.050 2.370 0.00 0.00 +0.193 C ATOM 25 O LIG 1 9.070 0.074 2.966 0.00 0.00 -0.375 OA ATOM 26 C LIG 1 8.820 -0.831 1.861 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -3.778 0.007 2.089 0.00 0.00 +0.079 A ATOM 28 N LIG 1 -3.452 -0.390 3.370 0.00 0.00 -0.266 N ATOM 29 C LIG 1 -2.393 -1.287 3.775 0.00 0.00 +0.173 C ATOM 30 N LIG 1 -4.256 0.128 4.321 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 -5.125 0.865 3.630 0.00 0.00 +0.146 A ATOM 32 C LIG 1 -4.889 0.827 2.244 0.00 0.00 +0.064 A BRANCH 32 33 ATOM 33 C LIG 1 -5.674 1.547 1.100 0.00 0.00 +0.167 A ATOM 34 N LIG 1 -6.760 2.380 1.203 0.00 0.00 -0.316 N ATOM 35 C LIG 1 -7.442 2.823 2.387 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -7.093 2.736 -0.070 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -6.271 2.167 -0.916 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -5.375 1.430 -0.181 0.00 0.00 -0.129 NA ENDBRANCH 32 33 ENDBRANCH 5 27 BRANCH 1 39 ATOM 39 N LIG 1 -3.646 -2.179 -2.264 0.00 0.00 -0.329 N ATOM 40 H LIG 1 -4.527 -1.702 -2.452 0.00 0.00 +0.147 HD BRANCH 39 42 ATOM 41 C LIG 1 -2.812 -1.222 -4.384 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -2.899 -2.450 -3.489 0.00 0.00 +0.099 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9