REMARK Name = BDB030508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 -0.185 -1.473 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.717 -1.038 -1.715 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.545 -2.367 -1.606 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.947 -0.483 -2.057 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.066 0.856 -2.198 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.977 1.599 -1.965 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.231 1.147 -1.601 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.613 -0.742 -1.166 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.504 -1.559 -0.570 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.656 0.179 -0.716 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 5.199 0.283 1.310 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 4.771 1.668 0.987 0.00 0.00 +0.116 C ATOM 13 C LIG 1 3.239 1.891 1.050 0.00 0.00 +0.133 C ATOM 14 C LIG 1 2.461 0.602 0.756 0.00 0.00 +0.037 C ATOM 15 C LIG 1 2.899 -0.513 1.733 0.00 0.00 +0.023 C ATOM 16 C LIG 1 4.308 -0.312 2.311 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 2.862 2.346 2.358 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 3.283 3.212 2.500 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.603 0.267 1.794 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 7.341 -0.045 -0.511 0.00 0.00 -0.328 N ATOM 21 H LIG 1 6.413 -0.427 -0.655 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 7.874 0.249 -1.318 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.569 0.621 0.662 0.00 0.00 +0.225 C ATOM 24 O LIG 1 8.502 1.407 0.781 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.085 -1.288 -2.302 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -4.227 -0.654 -2.998 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -4.178 -0.408 -4.482 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -5.106 -1.446 -3.928 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -3.437 -2.271 -1.263 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 C LIG 1 -4.048 -1.648 -0.027 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.436 -1.563 0.108 0.00 0.00 +0.129 A ATOM 32 F LIG 1 -6.235 -2.055 -0.850 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -6.026 -0.980 1.227 0.00 0.00 +0.051 A ATOM 34 C LIG 1 -5.226 -0.455 2.251 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -3.831 -0.549 2.133 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -3.248 -1.137 1.006 0.00 0.00 +0.008 A BRANCH 34 37 ATOM 37 C LIG 1 -5.854 0.162 3.476 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -6.012 -0.740 4.483 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -7.091 0.681 3.240 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -5.116 1.182 3.997 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11