REMARK Name = BDB056819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.791 0.209 -0.600 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.621 0.805 -0.972 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.764 -0.136 -0.523 0.00 0.00 +0.114 C ATOM 4 N LIG 1 3.087 0.421 -0.837 0.00 0.00 -0.301 N ATOM 5 C LIG 1 4.225 0.242 -0.051 0.00 0.00 +0.219 C ATOM 6 O LIG 1 5.357 0.472 -0.486 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 3.290 0.763 -2.243 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.178 1.657 -2.775 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.795 1.076 -2.486 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.041 -0.264 1.384 0.00 0.00 +0.077 C ATOM 11 C LIG 1 3.852 -1.789 1.402 0.00 0.00 +0.031 C ATOM 12 C LIG 1 5.242 -2.361 1.685 0.00 0.00 +0.051 C ATOM 13 C LIG 1 5.793 -1.375 2.708 0.00 0.00 +0.019 C ATOM 14 C LIG 1 5.271 -0.005 2.279 0.00 0.00 +0.014 C BRANCH 12 15 ATOM 15 N LIG 1 6.056 -2.409 0.474 0.00 0.00 -0.327 NA ATOM 16 H LIG 1 6.126 -1.480 0.043 0.00 0.00 +0.118 HD ATOM 17 H LIG 1 7.014 -2.661 0.712 0.00 0.00 +0.118 HD ENDBRANCH 12 15 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -1.802 -1.056 1.483 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -1.003 -0.014 0.925 0.00 0.00 -0.005 A ATOM 20 C LIG 1 -0.412 0.901 1.837 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -0.547 0.781 3.223 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -1.297 -0.254 3.751 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -1.917 -1.149 2.889 0.00 0.00 +0.131 A ATOM 24 F LIG 1 -2.658 -2.126 3.437 0.00 0.00 -0.205 F BRANCH 18 27 ATOM 25 C LIG 1 -2.655 -4.221 -0.425 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -1.956 -3.270 0.333 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -2.549 -2.049 0.696 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -3.878 -1.812 0.316 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -4.582 -2.751 -0.439 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -3.971 -3.946 -0.814 0.00 0.00 +0.003 A BRANCH 25 32 ATOM 31 C LIG 1 -1.185 -5.333 -2.124 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -1.983 -5.504 -0.840 0.00 0.00 +0.032 C ENDBRANCH 25 32 ENDBRANCH 18 27 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 O LIG 1 -0.800 -1.049 -1.289 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -1.719 -1.288 -1.502 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -1.970 1.055 -1.165 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 -2.024 2.519 -0.718 0.00 0.00 +0.022 C BRANCH 36 37 ATOM 37 C LIG 1 -3.189 3.249 -1.381 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 N LIG 1 -3.251 4.628 -0.957 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -3.121 4.869 0.016 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 -3.921 5.569 -1.679 0.00 0.00 +0.400 C ATOM 41 O LIG 1 -4.380 5.411 -2.800 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.012 6.703 -0.944 0.00 0.00 -0.454 OA ATOM 43 C LIG 1 -4.699 7.767 -1.605 0.00 0.00 +0.282 C ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12