REMARK Name = BDB030983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.222 0.692 0.748 0.00 0.00 +0.044 A ATOM 2 C LIG 1 -3.501 -0.476 -0.040 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.403 -0.943 -0.825 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.113 -0.407 -0.755 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.274 -1.134 -1.655 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.061 -2.085 -2.262 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -0.872 0.672 0.108 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.335 -1.935 -1.787 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -3.119 -2.476 -2.120 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -1.931 1.221 0.829 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.146 -0.973 -1.914 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.650 -0.621 -3.145 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.021 -0.517 -3.188 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.826 -0.723 -2.128 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.242 -1.055 -0.973 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.923 -1.180 -0.826 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.824 -0.367 -4.349 0.00 0.00 +0.421 C ATOM 18 F LIG 1 1.538 0.197 -5.368 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.218 0.481 -4.137 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.291 -1.503 -4.880 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.996 -1.290 0.162 0.00 0.00 -0.309 N ATOM 22 H LIG 1 3.354 -1.275 0.948 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 5.213 -0.502 0.322 0.00 0.00 +0.087 C ATOM 24 C LIG 1 6.072 -1.108 1.455 0.00 0.00 +0.103 C ATOM 25 N LIG 1 7.332 -0.402 1.729 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 8.107 -0.892 1.282 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 7.330 0.994 1.290 0.00 0.00 +0.081 C ATOM 28 C LIG 1 5.968 1.655 1.472 0.00 0.00 +0.017 C ATOM 29 C LIG 1 4.883 0.968 0.639 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -4.302 2.429 2.219 0.00 0.00 +0.404 C ATOM 31 N LIG 1 -4.289 1.317 1.428 0.00 0.00 -0.251 N ATOM 32 H LIG 1 -5.210 0.900 1.309 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -3.365 3.145 2.538 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -5.751 3.779 3.470 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -5.584 2.636 2.630 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 -4.892 -1.133 -0.080 0.00 0.00 +0.089 C ATOM 37 C LIG 1 -4.866 -2.668 -0.002 0.00 0.00 +0.046 C ATOM 38 C LIG 1 -5.655 -0.671 -1.324 0.00 0.00 +0.046 C BRANCH 36 39 ATOM 39 O LIG 1 -5.684 -0.738 1.056 0.00 0.00 -0.384 OA ATOM 40 H LIG 1 -5.249 -1.126 1.840 0.00 0.00 +0.211 HD ENDBRANCH 36 39 ENDBRANCH 2 36 TORSDOF 8