REMARK Name = BDB008109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.118 -0.990 1.301 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.086 -0.402 0.631 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.791 -0.473 1.133 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.835 -1.609 2.329 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.563 -0.893 0.761 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 3.164 -2.232 0.881 0.00 0.00 -0.300 N ATOM 7 H LIG 1 2.821 -2.921 0.227 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.801 -2.688 2.017 0.00 0.00 +0.245 C ATOM 9 O LIG 1 4.253 -1.973 2.900 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 3.976 -4.161 2.120 0.00 0.00 +0.038 A ATOM 11 C LIG 1 2.988 -5.050 1.680 0.00 0.00 +0.034 A ATOM 12 C LIG 1 3.185 -6.430 1.805 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 1.931 -7.470 1.230 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 4.363 -6.923 2.380 0.00 0.00 +0.059 A ATOM 15 CL LIG 1 4.669 -8.615 2.558 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 5.338 -6.034 2.840 0.00 0.00 +0.022 A ATOM 17 C LIG 1 5.142 -4.655 2.717 0.00 0.00 +0.014 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 3.341 0.247 1.445 0.00 0.00 +0.067 C BRANCH 18 22 ATOM 19 C LIG 1 2.142 4.104 -0.093 0.00 0.00 +0.121 A ATOM 20 C LIG 1 3.095 3.346 -0.771 0.00 0.00 +0.046 A ATOM 21 C LIG 1 3.501 2.108 -0.262 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.955 1.615 0.930 0.00 0.00 -0.045 A ATOM 23 C LIG 1 2.017 2.391 1.620 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.619 3.628 1.110 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 1.660 5.322 -0.486 0.00 0.00 -0.492 OA BRANCH 25 27 ATOM 26 C LIG 1 1.087 6.945 -2.132 0.00 0.00 +0.048 C ATOM 27 C LIG 1 1.893 5.691 -1.843 0.00 0.00 +0.225 C ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 28 ATOM 28 C LIG 1 0.059 0.180 -0.723 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 C LIG 1 -1.199 1.061 -0.870 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -2.348 0.528 -0.314 0.00 0.00 -0.310 N ATOM 31 H LIG 1 -2.385 -0.463 -0.123 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -1.206 2.101 -1.522 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.615 1.203 -0.480 0.00 0.00 +0.139 C BRANCH 33 34 ATOM 34 C LIG 1 -4.655 0.583 0.413 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -5.545 -0.380 -0.080 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.486 -0.975 0.765 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.551 -0.626 2.120 0.00 0.00 -0.034 A ATOM 38 C LIG 1 -5.654 0.333 2.613 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -4.713 0.928 1.770 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 -7.558 -1.270 3.039 0.00 0.00 +0.113 C BRANCH 40 41 ATOM 41 N LIG 1 -8.513 -0.294 3.551 0.00 0.00 -0.326 NA ATOM 42 H LIG 1 -8.986 0.148 2.763 0.00 0.00 +0.119 HD ATOM 43 H LIG 1 -9.232 -0.779 4.086 0.00 0.00 +0.119 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 ATOM 44 C LIG 1 0.047 -0.933 -1.788 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 0.381 -0.444 -3.177 0.00 0.00 -0.045 A ATOM 46 C LIG 1 -0.613 -0.362 -4.161 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -0.302 0.089 -5.445 0.00 0.00 +0.000 A ATOM 48 C LIG 1 1.004 0.461 -5.758 0.00 0.00 +0.000 A ATOM 49 C LIG 1 2.001 0.387 -4.786 0.00 0.00 +0.000 A ATOM 50 C LIG 1 1.691 -0.063 -3.502 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 2 28 TORSDOF 15