REMARK Name = BDB037366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.096 -0.307 -1.808 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -1.010 0.225 -1.062 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.431 -0.135 -0.972 0.00 0.00 +0.083 C ATOM 4 C LIG 1 1.272 1.125 -0.700 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.625 2.131 0.285 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.766 2.324 0.221 0.00 0.00 -0.254 N ATOM 7 O LIG 1 1.348 2.820 1.017 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.524 1.340 -0.424 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -2.905 1.195 -0.517 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -3.212 0.402 -1.578 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.534 -1.234 0.083 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.129 -1.064 1.421 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.268 -2.100 2.346 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.818 -3.311 1.947 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.950 -4.301 2.840 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.238 -3.504 0.639 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.106 -2.468 -0.286 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -3.935 1.531 0.403 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.657 1.715 1.765 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.692 2.007 2.656 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.007 2.093 2.200 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.293 1.872 0.853 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.264 1.581 -0.044 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 2.643 0.853 -0.259 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.981 1.437 0.502 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.547 0.220 -1.081 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.245 -0.204 -2.192 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.939 0.088 -0.569 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.231 0.086 0.803 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.559 -0.048 1.250 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.587 -0.174 0.302 0.00 0.00 +0.012 A ATOM 32 C LIG 1 7.296 -0.192 -1.062 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.976 -0.066 -1.496 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.872 -0.016 2.726 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.988 1.255 3.196 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.908 -0.609 3.484 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.037 -0.643 3.045 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 1 38 ATOM 38 C LIG 1 -2.176 -1.483 -2.754 0.00 0.00 +0.124 C ATOM 39 C LIG 1 -1.145 -1.444 -3.876 0.00 0.00 +0.032 C BRANCH 38 40 ATOM 40 N LIG 1 -2.007 -2.736 -2.003 0.00 0.00 -0.182 NA ATOM 41 H LIG 1 -1.278 -2.752 -1.295 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 -3.391 -3.534 -1.475 0.00 0.00 +0.052 S ATOM 43 O LIG 1 -2.900 -4.731 -0.825 0.00 0.00 -0.154 OA ATOM 44 O LIG 1 -4.287 -3.630 -2.607 0.00 0.00 -0.154 OA BRANCH 42 46 ATOM 45 C LIG 1 -3.578 -2.405 0.947 0.00 0.00 +0.030 C ATOM 46 C LIG 1 -4.114 -2.508 -0.277 0.00 0.00 +0.145 C ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 6 47 ATOM 47 C LIG 1 -1.266 3.628 0.666 0.00 0.00 +0.112 C ATOM 48 C LIG 1 -0.906 4.736 -0.320 0.00 0.00 +0.025 C ENDBRANCH 6 47 TORSDOF 10