REMARK Name = BDB044804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.092 0.192 0.980 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.544 0.480 -0.396 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.004 -0.046 -0.272 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.182 -1.254 -1.203 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.202 -0.991 -2.117 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.588 -1.886 -3.093 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.906 -3.100 -3.144 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.869 -3.389 -2.242 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -3.338 -4.264 -4.337 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.728 0.267 -1.894 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.464 0.702 -2.431 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.497 -2.461 -1.262 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.096 0.911 -0.842 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.373 2.041 -0.471 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.208 -0.352 1.253 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.188 -1.527 1.540 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.802 -1.548 2.948 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.944 -0.854 3.992 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.657 0.598 3.615 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.684 0.857 2.101 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.840 -0.695 1.717 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.606 -1.665 1.477 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.343 1.884 -0.946 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.215 2.048 -2.338 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.272 0.962 -3.125 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.034 3.306 -2.913 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.127 3.477 -4.618 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.018 4.436 -2.103 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.122 4.301 -0.723 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.305 3.037 -0.149 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.480 0.359 0.514 0.00 0.00 -0.284 N ATOM 32 H LIG 1 2.246 1.345 0.490 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.448 -0.523 0.791 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.525 -1.750 0.839 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 6.556 -0.401 -0.301 0.00 0.00 +0.059 A ATOM 36 C LIG 1 5.704 -1.474 -0.021 0.00 0.00 +0.017 A ATOM 37 C LIG 1 4.349 -1.248 0.254 0.00 0.00 +0.024 A ATOM 38 C LIG 1 3.829 0.048 0.250 0.00 0.00 +0.033 A ATOM 39 C LIG 1 4.687 1.120 -0.030 0.00 0.00 +0.024 A ATOM 40 C LIG 1 6.041 0.899 -0.305 0.00 0.00 +0.017 A BRANCH 35 42 ATOM 41 O LIG 1 8.793 0.296 -0.843 0.00 0.00 -0.245 OA ATOM 42 C LIG 1 7.996 -0.590 -0.596 0.00 0.00 +0.337 C BRANCH 42 43 ATOM 43 O LIG 1 8.371 -1.881 -0.569 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 9.328 -1.854 -0.780 0.00 0.00 +0.295 HD ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 5