REMARK Name = BDB041919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.027 -2.470 -1.027 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.465 -3.089 0.109 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.498 -2.515 0.925 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.403 -3.381 2.045 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.283 -4.383 1.952 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -0.538 -3.316 3.252 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.842 -1.239 0.508 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.886 -0.360 -0.202 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.714 -4.345 0.665 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -2.625 -1.148 -1.312 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -2.933 -0.581 -2.368 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.182 -0.576 1.703 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.222 -0.511 1.759 0.00 0.00 +0.009 A ATOM 14 C LIG 1 1.885 0.139 2.813 0.00 0.00 -0.030 A ATOM 15 C LIG 1 1.127 0.736 3.826 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.265 0.678 3.787 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -0.914 0.031 2.735 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 C LIG 1 3.388 0.230 2.814 0.00 0.00 +0.139 C BRANCH 18 19 ATOM 19 N LIG 1 3.838 1.276 1.922 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.677 2.225 2.220 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 4.259 1.002 0.647 0.00 0.00 +0.241 C ATOM 22 O LIG 1 4.341 -0.134 0.190 0.00 0.00 -0.271 OA BRANCH 21 23 ATOM 23 C LIG 1 4.599 2.181 -0.172 0.00 0.00 +0.026 C ATOM 24 C LIG 1 4.490 3.607 0.232 0.00 0.00 +0.124 C ATOM 25 N LIG 1 5.218 4.342 -0.821 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 4.624 5.628 -1.141 0.00 0.00 +0.105 C ATOM 27 C LIG 1 5.310 3.445 -1.986 0.00 0.00 +0.112 C ATOM 28 C LIG 1 5.060 2.090 -1.425 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 29 ATOM 29 C LIG 1 -3.170 -5.556 0.084 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -3.848 -6.489 0.881 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -4.278 -7.697 0.330 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.007 -7.990 -1.006 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.289 -7.085 -1.788 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.859 -5.874 -1.241 0.00 0.00 +0.028 A ENDBRANCH 9 29 BRANCH 8 35 ATOM 35 N LIG 1 -1.290 0.842 -0.799 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -0.830 0.736 -1.694 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.451 2.087 -0.242 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -2.054 2.300 0.803 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -0.809 3.214 -0.964 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -0.245 4.247 -0.204 0.00 0.00 +0.025 A ATOM 41 C LIG 1 0.382 5.334 -0.833 0.00 0.00 +0.056 A ATOM 42 C LIG 1 0.416 5.377 -2.235 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -0.161 4.355 -2.993 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -0.775 3.273 -2.361 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 0.995 6.430 0.001 0.00 0.00 +0.417 C ATOM 46 F LIG 1 0.067 7.202 0.627 0.00 0.00 -0.166 F ATOM 47 F LIG 1 1.807 5.942 0.982 0.00 0.00 -0.166 F ATOM 48 F LIG 1 1.772 7.286 -0.721 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 8 35 BRANCH 1 50 ATOM 49 C LIG 1 -3.857 -3.283 -3.258 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -4.168 -2.972 -1.798 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 9