REMARK Name = BDB017857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.313 0.891 1.718 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.695 1.354 0.545 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.654 0.614 0.005 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.963 0.832 -1.262 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.031 -0.185 -1.416 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.034 -1.120 -0.268 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.229 1.745 -2.020 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.165 -0.547 0.579 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.807 -1.055 1.699 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.865 -0.333 2.266 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.400 -2.553 -0.705 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.255 -3.676 -0.179 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.135 -4.972 -0.535 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.179 -5.163 -1.433 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.659 -6.756 -1.867 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.837 -4.071 -1.982 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.458 -2.778 -1.613 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 4.049 3.097 2.704 0.00 0.00 +0.046 C ATOM 19 C LIG 1 4.468 1.666 2.350 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.688 1.673 1.424 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 4.865 1.032 3.573 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.604 1.546 3.944 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.287 -1.039 0.270 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.498 -1.081 1.675 0.00 0.00 +0.172 C BRANCH 24 25 ATOM 25 C LIG 1 -2.256 0.151 2.132 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -3.212 -0.037 3.303 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -3.758 0.180 1.921 0.00 0.00 +0.012 C BRANCH 25 28 ATOM 28 C LIG 1 -1.465 1.437 1.993 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 O LIG 1 -2.187 2.563 2.474 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 -2.290 2.450 3.429 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -0.956 -0.141 -2.514 0.00 0.00 +0.120 C BRANCH 31 32 ATOM 32 C LIG 1 -1.964 0.997 -2.306 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -1.714 2.252 -2.893 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -2.602 3.315 -2.727 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -3.755 3.136 -1.968 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -4.845 4.443 -1.753 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -4.028 1.904 -1.382 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -3.136 0.841 -1.547 0.00 0.00 +0.007 A ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -1.619 -1.480 -2.870 0.00 0.00 +0.147 C BRANCH 39 40 ATOM 40 C LIG 1 -2.521 -1.368 -4.066 0.00 0.00 +0.307 C ATOM 41 O LIG 1 -3.704 -1.693 -4.107 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -1.887 -0.925 -5.172 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -2.590 -0.918 -5.861 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 5 31 TORSDOF 13