REMARK Name = BDB047818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.401 -0.209 0.017 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.447 1.190 0.214 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.682 1.795 0.472 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.848 1.026 0.537 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.814 -0.366 0.350 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.571 -0.970 0.090 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.765 1.924 0.149 0.00 0.00 -0.326 N ATOM 8 C LIG 1 1.175 2.422 1.486 0.00 0.00 +0.120 C ATOM 9 C LIG 1 2.355 3.405 1.334 0.00 0.00 +0.103 C ATOM 10 N LIG 1 1.999 4.634 0.586 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 3.177 5.192 -0.073 0.00 0.00 +0.105 C ATOM 12 C LIG 1 0.895 4.391 -0.367 0.00 0.00 +0.103 C ATOM 13 C LIG 1 0.795 2.952 -0.922 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -4.048 -1.169 0.422 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -4.383 -2.073 -0.601 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -5.555 -2.835 -0.537 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -6.417 -2.709 0.556 0.00 0.00 +0.059 A ATOM 18 C LIG 1 -6.098 -1.817 1.584 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -4.925 -1.056 1.514 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -7.648 -3.535 0.582 0.00 0.00 +0.337 C ATOM 21 O LIG 1 -7.997 -4.325 -0.276 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 -8.390 -3.333 1.686 0.00 0.00 -0.477 OA ATOM 23 H LIG 1 -9.152 -3.938 1.567 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 25 ATOM 24 C LIG 1 1.229 -2.046 -0.504 0.00 0.00 +0.250 C ATOM 25 N LIG 1 0.876 -0.742 -0.257 0.00 0.00 -0.280 N ATOM 26 H LIG 1 1.592 -0.018 -0.259 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 0.480 -3.016 -0.544 0.00 0.00 -0.270 OA BRANCH 24 32 ATOM 28 C LIG 1 6.261 -1.412 0.189 0.00 0.00 +0.048 C ATOM 29 C LIG 1 5.070 -1.974 -0.537 0.00 0.00 +0.004 A ATOM 30 C LIG 1 3.745 -1.716 -0.125 0.00 0.00 +0.059 A ATOM 31 CL LIG 1 3.488 -0.754 1.298 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 2.663 -2.267 -0.839 0.00 0.00 +0.056 A ATOM 33 C LIG 1 2.910 -3.101 -1.942 0.00 0.00 +0.017 A ATOM 34 C LIG 1 4.215 -3.362 -2.349 0.00 0.00 +0.039 A ATOM 35 C LIG 1 5.275 -2.797 -1.650 0.00 0.00 +0.128 A ATOM 36 F LIG 1 6.522 -3.065 -2.065 0.00 0.00 -0.205 F ENDBRANCH 24 32 ENDBRANCH 1 25 TORSDOF 6