REMARK Name = BDB041814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.803 0.176 0.124 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.331 0.360 -0.006 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.046 -0.491 1.081 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.918 0.001 1.804 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.682 -1.856 1.153 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.458 -2.205 0.560 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.894 -3.459 0.333 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.544 -3.342 0.168 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.347 -2.042 -0.050 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.514 -1.286 0.144 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.080 1.943 -1.675 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.254 1.399 -0.678 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.965 0.768 -0.996 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.338 0.696 -2.346 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.523 1.232 -3.344 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.682 1.849 -3.013 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.386 2.593 -1.303 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.756 1.373 0.337 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.375 1.599 -0.961 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.618 0.916 -1.666 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.367 1.996 1.315 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.196 -0.929 0.887 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.704 0.239 0.461 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.135 0.563 0.114 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 7.113 -0.464 0.530 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 8.488 -0.093 0.216 0.00 0.00 +0.070 C ATOM 27 C LIG 1 8.882 0.583 -1.060 0.00 0.00 +0.184 C ATOM 28 O LIG 1 9.925 -0.418 -1.279 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 9.370 -1.242 -0.206 0.00 0.00 +0.184 C ATOM 30 C LIG 1 8.730 0.522 1.560 0.00 0.00 +0.042 C ATOM 31 C LIG 1 7.460 -0.260 1.979 0.00 0.00 +0.087 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -2.516 -4.718 0.102 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.851 -4.799 -0.318 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.431 -6.046 -0.571 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.678 -7.210 -0.425 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.341 -7.134 -0.037 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -1.755 -5.891 0.216 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.738 1.759 0.131 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -3.834 2.141 1.070 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -4.483 2.397 -0.847 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -4.659 1.922 -1.962 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.077 3.721 -0.425 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -5.812 4.396 -1.328 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -6.355 5.570 -0.918 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -6.144 6.059 0.364 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -5.375 5.288 1.206 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -4.828 4.116 0.845 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -7.184 6.389 -1.896 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -7.708 5.669 -2.926 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -6.466 7.399 -2.465 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -8.249 6.997 -1.292 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.341 -2.663 2.186 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -3.709 -2.470 3.560 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11