REMARK Name = BDB029213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.706 -0.112 -2.238 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.310 1.036 -1.803 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.395 0.681 -1.033 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.217 1.736 -0.479 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.745 3.016 -0.792 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.619 3.215 -1.581 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.488 4.147 -0.281 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.228 1.521 0.182 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.447 -0.737 -0.980 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.874 2.284 -2.101 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.385 -1.199 -1.742 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.361 -1.617 -0.280 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.080 -2.603 -0.957 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.948 -2.764 -2.284 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.954 -3.429 -0.262 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.648 -4.377 -0.912 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.130 -3.297 1.117 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.416 -2.319 1.820 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.535 -1.483 1.107 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.515 -2.101 3.293 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.798 -1.294 3.873 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.428 -2.836 3.987 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.482 -2.724 4.989 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.990 -3.547 3.529 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.007 -4.150 1.742 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.382 -4.736 1.053 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.552 -0.167 -3.117 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.035 1.224 -1.821 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.786 1.908 -1.950 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.247 -0.036 -2.356 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.532 -0.985 -2.295 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.239 1.350 0.011 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.256 2.641 0.411 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.218 3.437 0.069 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.125 3.012 -0.664 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.122 4.140 -1.042 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.083 1.678 -1.073 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.152 0.851 -0.715 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 5.589 0.501 -1.777 0.00 0.00 +0.029 C ATOM 40 C LIG 1 4.896 -0.335 -0.692 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.303 0.515 0.373 0.00 0.00 -0.310 N ATOM 42 C LIG 1 5.294 1.142 1.270 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.284 0.091 1.826 0.00 0.00 +0.103 C ATOM 44 N LIG 1 6.948 -0.714 0.770 0.00 0.00 -0.297 NA ATOM 45 C LIG 1 5.888 -1.350 -0.053 0.00 0.00 +0.106 C BRANCH 44 46 ATOM 46 C LIG 1 7.824 -1.757 1.352 0.00 0.00 +0.112 C BRANCH 46 47 ATOM 47 C LIG 1 9.101 -1.159 1.961 0.00 0.00 +0.171 C BRANCH 47 48 ATOM 48 O LIG 1 9.716 -0.277 1.023 0.00 0.00 -0.394 OA ATOM 49 H LIG 1 8.969 0.124 0.533 0.00 0.00 +0.209 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10