REMARK Name = BDB040960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.287 -1.574 -0.702 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.002 -0.783 0.206 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.427 0.021 1.170 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.484 0.378 2.038 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.651 -0.118 1.596 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.035 0.263 1.250 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.787 -0.919 0.613 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.373 -0.571 0.341 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.117 -1.492 -0.665 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.826 -1.968 -1.562 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.280 1.615 0.603 0.00 0.00 -0.019 A ATOM 12 C LIG 1 0.932 2.610 1.338 0.00 0.00 +0.118 A ATOM 13 N LIG 1 1.228 3.844 0.872 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 0.870 4.108 -0.398 0.00 0.00 +0.213 A ATOM 15 F LIG 1 1.154 5.324 -0.885 0.00 0.00 -0.184 F ATOM 16 C LIG 1 0.237 3.199 -1.225 0.00 0.00 +0.059 A ATOM 17 C LIG 1 -0.057 1.935 -0.720 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.409 -0.558 -0.633 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.125 -0.330 -1.987 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.163 -0.280 -2.920 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.485 -0.436 -2.506 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.776 -0.629 -1.156 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.744 -0.678 -0.218 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.200 -0.653 0.322 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.538 -1.022 -0.563 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.097 -0.378 1.327 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.759 -0.253 2.498 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.527 -0.258 0.931 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.908 0.142 -0.357 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.269 0.249 -0.697 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.238 -0.031 0.279 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.860 -0.414 1.566 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.508 -0.524 1.893 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.684 0.701 -2.076 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.903 2.042 -2.138 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.748 0.430 -3.029 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.833 0.111 -2.506 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.603 -4.013 -0.995 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.855 -2.618 -1.558 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.413 1.148 3.326 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 N LIG 1 -3.643 1.923 3.513 0.00 0.00 -0.325 NA ATOM 42 H LIG 1 -3.732 2.563 2.724 0.00 0.00 +0.119 HD ATOM 43 H LIG 1 -4.414 1.262 3.370 0.00 0.00 +0.119 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8