REMARK Name = BDB008053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.691 0.286 -0.548 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.544 -0.733 0.306 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.826 0.183 -0.469 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -1.802 0.997 -1.158 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.065 0.527 -0.804 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.256 1.085 -1.287 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.153 2.163 -2.168 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.914 2.658 -2.555 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -5.588 2.885 -2.787 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.735 2.083 -2.061 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.880 -0.528 0.049 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.623 -1.074 0.467 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -1.073 -1.736 1.236 0.00 0.00 +0.356 C ATOM 14 O LIG 1 0.066 -1.827 1.667 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.107 -2.552 1.587 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -2.980 -4.422 2.791 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -1.744 -3.591 2.506 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.202 1.743 -0.702 0.00 0.00 +0.239 C ATOM 19 N LIG 1 0.981 2.537 0.413 0.00 0.00 -0.309 N ATOM 20 H LIG 1 0.396 2.152 1.146 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.751 2.150 -1.723 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 1.334 3.961 0.521 0.00 0.00 +0.026 C ATOM 23 C LIG 1 2.846 4.172 0.335 0.00 0.00 +0.031 C ATOM 24 C LIG 1 0.953 4.439 1.934 0.00 0.00 +0.031 C ATOM 25 C LIG 1 0.553 4.799 -0.503 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 1.239 -0.618 -1.574 0.00 0.00 -0.284 N ATOM 27 C LIG 1 0.777 -0.636 -2.874 0.00 0.00 +0.329 C ATOM 28 O LIG 1 1.245 -1.310 -3.785 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 2.519 -1.259 -1.295 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 2.361 -2.541 -0.521 0.00 0.00 +0.008 A ATOM 31 C LIG 1 2.944 -2.682 0.744 0.00 0.00 +0.166 A ATOM 32 F LIG 1 3.649 -1.668 1.268 0.00 0.00 -0.202 F ATOM 33 C LIG 1 2.794 -3.857 1.472 0.00 0.00 +0.194 A ATOM 34 F LIG 1 3.352 -3.973 2.686 0.00 0.00 -0.199 F ATOM 35 C LIG 1 2.064 -4.909 0.937 0.00 0.00 +0.161 A ATOM 36 F LIG 1 1.906 -6.043 1.634 0.00 0.00 -0.202 F ATOM 37 C LIG 1 1.488 -4.803 -0.326 0.00 0.00 +0.042 A ATOM 38 C LIG 1 1.638 -3.622 -1.056 0.00 0.00 +0.011 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9