REMARK Name = BDB008091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.031 1.985 0.534 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -0.423 3.179 1.251 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.723 3.697 1.863 0.00 0.00 +0.049 A ATOM 4 C LIG 1 0.723 4.852 2.658 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.488 5.520 2.832 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -1.649 5.057 2.233 0.00 0.00 +0.021 A ATOM 7 CL LIG 1 -0.534 6.948 3.794 0.00 0.00 -0.083 Cl ATOM 8 N LIG 1 1.772 2.890 1.516 0.00 0.00 -0.350 N ATOM 9 H LIG 1 2.735 3.058 1.774 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -1.625 3.897 1.446 0.00 0.00 +0.012 A ATOM 11 C LIG 1 1.359 1.888 0.680 0.00 0.00 +0.108 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 2.261 0.937 0.065 0.00 0.00 +0.261 C ATOM 13 N LIG 1 3.229 0.455 0.920 0.00 0.00 -0.310 N ATOM 14 H LIG 1 3.029 0.536 1.908 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 2.149 0.569 -1.100 0.00 0.00 -0.269 OA BRANCH 13 16 ATOM 16 C LIG 1 4.075 -0.652 0.513 0.00 0.00 +0.109 C BRANCH 16 17 ATOM 17 C LIG 1 3.321 -1.986 0.498 0.00 0.00 +0.054 C BRANCH 17 18 ATOM 18 C LIG 1 4.211 -3.133 0.095 0.00 0.00 -0.043 A ATOM 19 C LIG 1 4.827 -3.938 1.056 0.00 0.00 +0.023 A ATOM 20 C LIG 1 5.646 -4.971 0.628 0.00 0.00 +0.111 A ATOM 21 N LIG 1 5.893 -5.249 -0.670 0.00 0.00 -0.263 NA ATOM 22 C LIG 1 5.289 -4.458 -1.582 0.00 0.00 +0.111 A ATOM 23 C LIG 1 4.452 -3.402 -1.255 0.00 0.00 +0.023 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 1 24 ATOM 24 C LIG 1 -0.828 0.981 -0.289 0.00 0.00 +0.195 C BRANCH 24 27 ATOM 25 C LIG 1 -3.090 0.733 1.650 0.00 0.00 +0.109 C ATOM 26 C LIG 1 -3.295 1.276 0.255 0.00 0.00 +0.214 C ATOM 27 N LIG 1 -2.219 1.351 -0.618 0.00 0.00 -0.282 N ATOM 28 O LIG 1 -4.433 1.605 -0.090 0.00 0.00 -0.276 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.461 1.871 -1.967 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 -2.129 3.335 -2.113 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -0.843 3.750 -2.488 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -0.540 5.109 -2.592 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.518 6.066 -2.326 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.800 5.666 -1.956 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.104 4.309 -1.849 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 27 BRANCH 24 36 ATOM 36 C LIG 1 -0.727 -0.497 0.218 0.00 0.00 +0.238 C ATOM 37 N LIG 1 -1.559 -1.377 -0.461 0.00 0.00 -0.311 N ATOM 38 H LIG 1 -2.087 -1.016 -1.248 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 0.061 -0.883 1.080 0.00 0.00 -0.273 OA BRANCH 37 40 ATOM 40 C LIG 1 -1.528 -2.813 -0.235 0.00 0.00 +0.073 C ATOM 41 C LIG 1 -0.331 -3.457 -0.957 0.00 0.00 +0.022 C ATOM 42 C LIG 1 -0.572 -4.912 -1.365 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -1.514 -5.620 -0.403 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.888 -4.949 -0.353 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -2.849 -3.451 -0.664 0.00 0.00 +0.022 C ENDBRANCH 37 40 ENDBRANCH 24 36 ENDBRANCH 1 24 TORSDOF 10