REMARK Name = BDB041712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.432 0.422 1.054 0.00 0.00 +0.085 C ATOM 2 C LIG 1 0.392 -0.217 -0.073 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -0.033 -1.708 -0.271 0.00 0.00 +0.242 C ATOM 4 O LIG 1 0.811 -2.590 -0.467 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.415 -1.985 -0.326 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.283 -1.044 0.246 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.667 -1.077 0.424 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.143 0.183 0.627 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.060 0.894 0.948 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.875 0.152 0.807 0.00 0.00 +0.022 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.176 2.935 0.585 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -0.246 1.887 1.433 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -0.451 2.196 2.804 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -0.232 3.473 3.319 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.204 4.484 2.479 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.408 4.217 1.127 0.00 0.00 +0.024 A BRANCH 11 18 ATOM 17 C LIG 1 -0.759 2.630 -1.623 0.00 0.00 +0.243 C ATOM 18 N LIG 1 0.381 2.754 -0.818 0.00 0.00 -0.271 N ATOM 19 C LIG 1 1.612 3.326 -1.372 0.00 0.00 +0.138 C ATOM 20 O LIG 1 -1.912 2.708 -1.207 0.00 0.00 -0.270 OA BRANCH 17 22 ATOM 21 C LIG 1 -1.448 2.651 -3.983 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -0.513 2.360 -3.070 0.00 0.00 +0.060 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 1 12 BRANCH 7 23 ATOM 23 C LIG 1 -4.548 -2.175 0.633 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -5.923 -2.000 0.417 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -6.809 -3.053 0.652 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -6.332 -4.275 1.124 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.970 -4.443 1.376 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -4.079 -3.393 1.142 0.00 0.00 +0.028 A ENDBRANCH 7 23 BRANCH 2 29 ATOM 29 N LIG 1 1.838 -0.173 0.194 0.00 0.00 -0.299 N ATOM 30 H LIG 1 2.152 -0.741 0.971 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 2.727 -0.043 -0.854 0.00 0.00 +0.245 C ATOM 32 O LIG 1 2.397 0.224 -2.003 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 4.160 -0.261 -0.521 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.676 0.040 0.747 0.00 0.00 +0.025 A ATOM 35 C LIG 1 6.036 -0.171 1.032 0.00 0.00 +0.056 A ATOM 36 C LIG 1 6.874 -0.666 0.020 0.00 0.00 +0.012 A ATOM 37 C LIG 1 6.364 -0.952 -1.248 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.012 -0.746 -1.519 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 6.592 0.175 2.392 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.709 -0.534 2.714 0.00 0.00 -0.166 F ATOM 41 F LIG 1 5.702 -0.057 3.397 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.936 1.488 2.491 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 2 29 BRANCH 5 43 ATOM 43 C LIG 1 -1.811 -3.123 -1.156 0.00 0.00 +0.112 C ATOM 44 C LIG 1 -1.573 -2.855 -2.639 0.00 0.00 +0.025 C ENDBRANCH 5 43 TORSDOF 8