REMARK Name = BDB037790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.683 -2.449 -1.606 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.465 -2.388 -0.916 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.073 -1.362 -0.067 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.162 -1.805 0.494 0.00 0.00 +0.090 A ATOM 5 N LIG 1 1.427 -3.059 0.093 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.882 -0.107 0.050 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.343 -0.351 -0.379 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.632 -3.246 -0.989 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.470 -1.292 -1.602 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.316 -1.069 -2.478 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.778 0.406 1.478 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.172 -0.368 2.586 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.064 0.142 3.882 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.576 1.428 4.076 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.469 1.914 5.319 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.199 2.220 3.000 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.305 1.714 1.704 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.124 -4.050 -2.058 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.068 -5.055 -1.783 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.604 -5.817 -2.823 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.215 -5.574 -4.141 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.303 -4.558 -4.424 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.768 -3.785 -3.388 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.037 0.904 -0.715 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.233 1.038 -1.705 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.886 1.512 0.182 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.043 1.115 1.331 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.667 2.677 -0.321 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.843 3.034 0.356 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.615 4.127 -0.069 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.192 4.856 -1.191 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.016 4.515 -1.859 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.250 3.433 -1.424 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.886 4.485 0.662 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.894 3.601 0.413 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.372 5.714 0.323 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.726 4.509 2.018 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.512 -4.126 -1.736 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.202 -3.614 -2.329 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.151 -1.091 1.401 0.00 0.00 +0.131 C ATOM 41 C LIG 1 2.485 -1.881 2.670 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 3.409 -0.777 0.614 0.00 0.00 -0.261 N BRANCH 42 43 ATOM 43 C LIG 1 4.313 -1.723 0.285 0.00 0.00 +0.170 C ATOM 44 N LIG 1 5.125 -2.501 0.005 0.00 0.00 -0.174 NA ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 3.318 0.515 -0.131 0.00 0.00 +0.118 C BRANCH 45 46 ATOM 46 C LIG 1 4.039 1.644 0.628 0.00 0.00 +0.035 C BRANCH 46 47 ATOM 47 C LIG 1 5.564 1.606 0.386 0.00 0.00 +0.085 C BRANCH 47 48 ATOM 48 N LIG 1 6.369 2.644 1.050 0.00 0.00 -0.308 NA ATOM 49 C LIG 1 6.426 2.477 2.502 0.00 0.00 +0.104 C ATOM 50 C LIG 1 5.978 4.005 0.693 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 13