REMARK Name = BDB041338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.363 1.971 0.736 0.00 0.00 +0.223 A ATOM 2 C LIG 1 -1.277 1.315 0.094 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -0.017 1.960 0.202 0.00 0.00 +0.029 A ATOM 4 C LIG 1 1.109 1.361 -0.423 0.00 0.00 +0.127 A ATOM 5 N LIG 1 1.027 0.222 -1.131 0.00 0.00 -0.239 NA ATOM 6 C LIG 1 -0.171 -0.380 -1.225 0.00 0.00 +0.123 A ATOM 7 C LIG 1 0.066 3.172 0.921 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -1.064 3.704 1.507 0.00 0.00 +0.115 A ATOM 9 C LIG 1 -1.338 0.093 -0.638 0.00 0.00 +0.031 A ATOM 10 N LIG 1 -2.271 3.130 1.431 0.00 0.00 -0.221 NA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.544 -0.714 -0.817 0.00 0.00 +0.071 A ATOM 12 N LIG 1 -3.075 -1.560 0.128 0.00 0.00 -0.266 N ATOM 13 C LIG 1 -2.598 -1.799 1.470 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -4.171 -2.221 -0.297 0.00 0.00 -0.176 NA ATOM 15 C LIG 1 -4.355 -1.782 -1.547 0.00 0.00 +0.061 A ATOM 16 C LIG 1 -5.491 -2.283 -2.354 0.00 0.00 +0.067 C ATOM 17 C LIG 1 -3.362 -0.851 -1.921 0.00 0.00 +0.052 A ENDBRANCH 9 11 BRANCH 1 19 ATOM 18 C LIG 1 -4.651 2.128 1.285 0.00 0.00 +0.279 C ATOM 19 O LIG 1 -3.611 1.388 0.658 0.00 0.00 -0.479 OA ENDBRANCH 1 19 BRANCH 4 20 ATOM 20 N LIG 1 2.405 1.891 -0.321 0.00 0.00 -0.324 N ATOM 21 H LIG 1 2.377 2.891 -0.476 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 3.085 1.550 0.930 0.00 0.00 +0.141 C BRANCH 22 23 ATOM 23 C LIG 1 3.424 0.091 1.058 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.176 -0.600 0.112 0.00 0.00 +0.005 A ATOM 25 C LIG 1 4.700 -0.153 -1.200 0.00 0.00 +0.080 C ATOM 26 C LIG 1 5.628 -1.327 -1.510 0.00 0.00 +0.234 C ATOM 27 O LIG 1 5.204 -2.484 -0.752 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 4.471 -1.948 0.275 0.00 0.00 +0.124 A ATOM 29 C LIG 1 4.041 -2.670 1.369 0.00 0.00 +0.049 A ATOM 30 C LIG 1 3.296 -1.998 2.337 0.00 0.00 +0.042 A ATOM 31 C LIG 1 2.999 -0.637 2.177 0.00 0.00 +0.129 A ATOM 32 F LIG 1 2.284 -0.028 3.135 0.00 0.00 -0.205 F ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 4 20 TORSDOF 5