REMARK Name = BDB037449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.971 -2.422 -0.329 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.889 -1.392 -0.056 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.534 -0.104 0.297 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.711 0.492 0.816 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.739 -0.367 0.739 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -0.136 0.386 0.218 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.800 -0.795 0.526 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.285 -1.380 -0.049 0.00 0.00 -0.217 N ATOM 9 C LIG 1 0.399 -2.129 -0.159 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.291 -2.938 -0.447 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.029 1.062 -1.145 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.224 2.457 -1.222 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.145 3.130 -2.443 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.131 2.418 -3.600 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.209 3.061 -4.772 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.328 1.045 -3.558 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.248 0.368 -2.338 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.228 -2.138 -0.789 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.521 -2.321 -0.277 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.465 -3.044 -1.009 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.132 -3.560 -2.261 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.862 -3.338 -2.793 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.914 -2.618 -2.064 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 -2.865 1.810 1.444 0.00 0.00 +0.265 C ATOM 25 N LIG 1 -2.021 2.025 2.513 0.00 0.00 -0.295 N ATOM 26 H LIG 1 -1.440 1.268 2.851 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -3.673 2.649 1.061 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.060 3.271 3.268 0.00 0.00 +0.173 C ATOM 29 C LIG 1 -1.223 4.342 2.572 0.00 0.00 +0.044 C BRANCH 28 30 ATOM 30 C LIG 1 -1.574 3.060 4.648 0.00 0.00 +0.085 C ATOM 31 N LIG 1 -1.185 2.865 5.725 0.00 0.00 -0.195 NA ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 32 ATOM 32 N LIG 1 2.216 -0.520 0.272 0.00 0.00 -0.299 N ATOM 33 H LIG 1 2.738 -1.278 -0.158 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 2.893 0.432 0.999 0.00 0.00 +0.245 C ATOM 35 O LIG 1 2.340 1.149 1.827 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 4.359 0.538 0.763 0.00 0.00 +0.037 A ATOM 37 C LIG 1 5.160 1.078 1.778 0.00 0.00 +0.025 A ATOM 38 C LIG 1 6.549 1.204 1.606 0.00 0.00 +0.056 A ATOM 39 C LIG 1 7.120 0.799 0.390 0.00 0.00 +0.012 A ATOM 40 C LIG 1 6.323 0.274 -0.629 0.00 0.00 +0.001 A ATOM 41 C LIG 1 4.945 0.145 -0.447 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 7.400 1.802 2.700 0.00 0.00 +0.417 C ATOM 43 F LIG 1 6.996 1.434 3.947 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.381 3.163 2.684 0.00 0.00 -0.166 F ATOM 45 F LIG 1 8.711 1.444 2.615 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -0.927 -4.374 -1.907 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -1.311 -3.833 -0.534 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9