REMARK Name = BDB040953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.798 0.842 -1.418 0.00 0.00 -0.254 N ATOM 2 C LIG 1 2.377 0.418 -0.207 0.00 0.00 +0.135 A ATOM 3 C LIG 1 1.679 -0.196 0.816 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.663 -0.716 1.683 0.00 0.00 +0.066 A ATOM 5 N LIG 1 3.893 -0.448 1.235 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 2.478 -1.527 2.912 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.196 -0.284 0.842 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.392 0.741 -0.152 0.00 0.00 +0.172 C ATOM 9 N LIG 1 3.710 0.425 0.204 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.390 0.768 -1.490 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.228 0.783 -2.561 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.174 -1.741 0.575 0.00 0.00 -0.035 A ATOM 13 C LIG 1 -1.020 -2.395 1.492 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -1.411 -3.720 1.262 0.00 0.00 +0.161 A ATOM 15 C LIG 1 -0.975 -4.415 0.144 0.00 0.00 +0.153 A ATOM 16 F LIG 1 -1.315 -5.693 -0.069 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -0.143 -3.783 -0.772 0.00 0.00 +0.041 A ATOM 18 C LIG 1 0.250 -2.456 -0.563 0.00 0.00 +0.007 A BRANCH 14 19 ATOM 19 N LIG 1 -2.285 -4.376 2.208 0.00 0.00 +0.059 N ATOM 20 O LIG 1 -3.269 -4.979 1.760 0.00 0.00 -0.126 OA ATOM 21 O LIG 1 -2.002 -4.258 3.408 0.00 0.00 -0.126 OA ENDBRANCH 14 19 ENDBRANCH 7 12 BRANCH 9 22 ATOM 22 C LIG 1 4.792 1.259 -0.186 0.00 0.00 +0.067 A ATOM 23 C LIG 1 6.109 0.838 0.052 0.00 0.00 +0.028 A ATOM 24 C LIG 1 7.182 1.655 -0.309 0.00 0.00 +0.002 A ATOM 25 C LIG 1 6.947 2.902 -0.886 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.639 3.340 -1.091 0.00 0.00 +0.002 A ATOM 27 C LIG 1 4.562 2.526 -0.733 0.00 0.00 +0.028 A ENDBRANCH 9 22 BRANCH 8 28 ATOM 28 N LIG 1 -1.815 0.543 -0.448 0.00 0.00 -0.299 N ATOM 29 H LIG 1 -2.066 0.586 -1.431 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.780 0.666 0.522 0.00 0.00 +0.245 C ATOM 31 O LIG 1 -2.510 0.881 1.698 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.196 0.535 0.082 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -5.193 1.129 0.870 0.00 0.00 +0.025 A ATOM 34 C LIG 1 -6.547 1.023 0.513 0.00 0.00 +0.056 A ATOM 35 C LIG 1 -6.887 0.315 -0.650 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -5.899 -0.290 -1.428 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -4.556 -0.185 -1.063 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 -7.620 1.686 1.342 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -8.753 0.936 1.437 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -8.006 2.882 0.819 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -7.235 1.943 2.622 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 8 28 BRANCH 1 43 ATOM 42 C LIG 1 2.356 2.157 -3.479 0.00 0.00 +0.025 C ATOM 43 C LIG 1 2.524 0.861 -2.695 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 7