REMARK Name = BDB037362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.862 -1.845 -1.318 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.583 -0.775 -0.774 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.141 0.040 0.249 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.281 0.769 0.671 0.00 0.00 +0.093 A ATOM 5 N LIG 1 -3.343 0.456 -0.088 0.00 0.00 -0.165 NA ATOM 6 C LIG 1 0.245 -0.032 0.782 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.824 -1.436 0.535 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.822 -0.248 -1.130 0.00 0.00 -0.217 N ATOM 9 C LIG 1 0.440 -2.060 -0.832 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.236 -2.820 -1.400 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.325 1.683 1.779 0.00 0.00 +0.048 C ATOM 12 C LIG 1 -3.396 2.366 2.211 0.00 0.00 +0.013 C ATOM 13 N LIG 1 -4.635 2.293 1.652 0.00 0.00 -0.289 N ATOM 14 H LIG 1 -4.833 1.700 0.849 0.00 0.00 +0.154 HD ATOM 15 C LIG 1 -5.578 3.081 2.261 0.00 0.00 +0.217 C ATOM 16 O LIG 1 -6.751 3.182 1.944 0.00 0.00 -0.275 OA ATOM 17 C LIG 1 -4.901 3.800 3.401 0.00 0.00 +0.102 C ATOM 18 C LIG 1 -3.443 3.324 3.362 0.00 0.00 +0.060 C ENDBRANCH 4 11 BRANCH 6 19 ATOM 19 C LIG 1 1.008 1.123 0.138 0.00 0.00 -0.037 A ATOM 20 C LIG 1 1.210 1.238 -1.251 0.00 0.00 +0.007 A ATOM 21 C LIG 1 1.937 2.307 -1.780 0.00 0.00 +0.038 A ATOM 22 C LIG 1 2.476 3.262 -0.929 0.00 0.00 +0.123 A ATOM 23 F LIG 1 3.176 4.283 -1.440 0.00 0.00 -0.205 F ATOM 24 C LIG 1 2.304 3.169 0.445 0.00 0.00 +0.038 A ATOM 25 C LIG 1 1.576 2.103 0.976 0.00 0.00 +0.007 A ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 -3.472 -0.177 -2.393 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -2.738 -0.247 -3.586 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -3.391 -0.132 -4.815 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -4.770 0.072 -4.859 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.499 0.176 -3.676 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.853 0.064 -2.443 0.00 0.00 +0.028 A ENDBRANCH 8 26 BRANCH 7 32 ATOM 32 N LIG 1 2.278 -1.529 0.702 0.00 0.00 -0.299 N ATOM 33 H LIG 1 2.765 -2.068 -0.008 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 2.880 -1.294 1.915 0.00 0.00 +0.245 C ATOM 35 O LIG 1 2.258 -0.940 2.910 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 4.350 -1.514 1.979 0.00 0.00 +0.037 A ATOM 37 C LIG 1 5.171 -1.361 0.852 0.00 0.00 +0.025 A ATOM 38 C LIG 1 6.558 -1.571 0.948 0.00 0.00 +0.056 A ATOM 39 C LIG 1 7.111 -1.914 2.192 0.00 0.00 +0.012 A ATOM 40 C LIG 1 6.297 -2.050 3.317 0.00 0.00 +0.001 A ATOM 41 C LIG 1 4.921 -1.847 3.212 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 7.446 -1.383 -0.259 0.00 0.00 +0.417 C ATOM 43 F LIG 1 7.897 -0.105 -0.374 0.00 0.00 -0.166 F ATOM 44 F LIG 1 6.812 -1.665 -1.432 0.00 0.00 -0.166 F ATOM 45 F LIG 1 8.554 -2.174 -0.236 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -1.671 -4.181 -1.496 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -1.398 -2.866 -2.221 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 7