REMARK Name = BDB058702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.493 0.538 0.959 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.436 0.042 -0.017 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.777 -1.236 0.106 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.176 -1.323 -0.904 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.040 -2.416 -1.047 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.915 -3.459 -0.126 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.030 -3.412 0.893 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 1.961 -4.822 -0.251 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.099 -0.163 -1.630 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.746 0.084 -2.369 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -0.880 -2.307 1.021 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.890 0.665 -1.142 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -1.142 1.974 -1.695 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -1.279 3.002 -1.056 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.204 1.935 -3.046 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -1.269 1.036 -3.415 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -4.110 1.134 -0.815 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.925 0.185 -1.120 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.550 1.524 0.396 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.929 2.511 1.023 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.505 1.725 -0.676 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.210 1.840 -1.493 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -5.427 1.166 -2.861 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -4.872 3.319 -1.743 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.888 0.985 2.226 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -2.455 0.595 3.424 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -2.089 0.938 4.540 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.888 2.057 2.247 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 C LIG 1 0.514 1.544 2.002 0.00 0.00 -0.024 A ATOM 30 C LIG 1 1.318 2.122 1.014 0.00 0.00 +0.047 A ATOM 31 C LIG 1 2.551 1.555 0.695 0.00 0.00 +0.168 A ATOM 32 F LIG 1 3.256 2.093 -0.313 0.00 0.00 -0.202 F ATOM 33 C LIG 1 3.032 0.424 1.356 0.00 0.00 +0.191 A ATOM 34 C LIG 1 2.269 -0.088 2.405 0.00 0.00 +0.168 A ATOM 35 F LIG 1 2.690 -1.140 3.123 0.00 0.00 -0.202 F ATOM 36 C LIG 1 1.030 0.464 2.732 0.00 0.00 +0.047 A BRANCH 33 37 ATOM 37 O LIG 1 4.220 -0.071 0.894 0.00 0.00 -0.482 OA BRANCH 37 38 ATOM 38 C LIG 1 4.556 -1.407 1.273 0.00 0.00 +0.264 C BRANCH 38 39 ATOM 39 C LIG 1 5.654 -1.947 0.382 0.00 0.00 -0.010 A ATOM 40 C LIG 1 6.590 -1.104 -0.235 0.00 0.00 +0.007 A ATOM 41 C LIG 1 7.613 -1.633 -1.025 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.721 -3.011 -1.198 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.809 -3.863 -0.578 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.784 -3.334 0.211 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11