REMARK Name = BDB031439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.258 -0.439 0.276 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.461 0.576 0.830 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.098 0.551 0.583 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.065 1.482 1.052 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.145 1.020 0.581 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.007 -0.165 -0.259 0.00 0.00 +0.192 C ATOM 7 O LIG 1 0.283 2.463 1.736 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.481 -0.434 -0.183 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.238 -1.450 -0.738 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.619 -1.447 -0.501 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.450 0.101 -1.709 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.535 -0.591 -2.279 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.958 -0.326 -3.585 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.302 0.638 -4.343 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.833 0.979 -5.943 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.222 1.335 -3.810 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.799 1.069 -2.504 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.090 -1.671 1.461 0.00 0.00 +0.046 C ATOM 19 C LIG 1 4.779 -0.519 0.496 0.00 0.00 +0.090 C BRANCH 19 20 ATOM 20 O LIG 1 5.379 -0.839 -0.770 0.00 0.00 -0.384 OA ATOM 21 H LIG 1 4.914 -0.325 -1.453 0.00 0.00 +0.211 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 5.417 0.814 0.965 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 6.937 0.776 1.129 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 O LIG 1 7.290 0.277 2.415 0.00 0.00 -0.395 OA ATOM 25 H LIG 1 7.040 0.950 3.072 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 6 26 ATOM 26 O LIG 1 -1.767 -1.244 0.289 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.458 -1.663 1.616 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 -2.474 -2.689 2.105 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -3.102 -3.639 1.096 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -3.928 -2.531 1.692 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -2.142 -3.193 3.497 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -3.199 -3.952 4.069 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -3.301 -4.753 3.531 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -2.424 1.651 0.870 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -2.874 2.636 -0.186 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -3.965 2.299 -0.924 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -4.334 3.151 -1.912 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -3.676 4.336 -2.194 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -4.201 5.356 -3.470 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -2.578 4.680 -1.419 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -2.168 3.821 -0.400 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 13