REMARK Name = BDB019475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.413 0.319 1.189 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -2.181 0.909 1.006 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -1.265 0.156 1.763 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.095 0.548 1.711 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.493 1.676 0.973 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.428 2.425 0.237 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.015 -0.868 2.448 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -1.520 -1.874 3.428 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -1.777 2.029 0.250 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -3.328 -0.753 2.034 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.000 3.597 -0.543 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.058 3.535 -1.451 0.00 0.00 +0.119 A ATOM 13 N LIG 1 1.498 4.574 -2.204 0.00 0.00 -0.263 NA ATOM 14 C LIG 1 0.852 5.747 -2.048 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -0.210 5.928 -1.179 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -0.638 4.839 -0.421 0.00 0.00 +0.011 A ENDBRANCH 6 11 BRANCH 4 17 ATOM 17 C LIG 1 1.164 -0.213 2.384 0.00 0.00 +0.245 C ATOM 18 N LIG 1 1.266 -1.527 1.996 0.00 0.00 -0.307 N ATOM 19 H LIG 1 0.696 -1.863 1.227 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 1.929 0.349 3.156 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 2.389 -2.356 2.371 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 C LIG 1 3.438 -2.279 1.300 0.00 0.00 +0.037 A ATOM 23 C LIG 1 3.088 -3.007 0.035 0.00 0.00 +0.254 A ATOM 24 O LIG 1 2.001 -3.559 -0.119 0.00 0.00 -0.268 OA ATOM 25 N LIG 1 4.037 -3.014 -0.956 0.00 0.00 -0.326 N ATOM 26 H LIG 1 3.782 -3.513 -1.799 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 5.251 -2.379 -0.872 0.00 0.00 +0.016 A ATOM 28 C LIG 1 6.157 -2.476 -2.060 0.00 0.00 +0.063 C ATOM 29 C LIG 1 5.558 -1.709 0.248 0.00 0.00 +0.024 A ATOM 30 C LIG 1 4.636 -1.657 1.375 0.00 0.00 -0.039 A ATOM 31 C LIG 1 5.140 -0.867 2.552 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 1 32 ATOM 32 S LIG 1 -4.826 0.706 0.315 0.00 0.00 +0.061 S ATOM 33 O LIG 1 -5.886 -0.088 0.910 0.00 0.00 -0.152 OA ATOM 34 O LIG 1 -4.889 2.156 0.320 0.00 0.00 -0.152 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.655 0.137 -1.399 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -5.719 0.727 -2.306 0.00 0.00 +0.034 C ATOM 37 C LIG 1 -4.290 1.178 -2.431 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 38 C LIG 1 -4.289 -1.309 -1.526 0.00 0.00 +0.058 C BRANCH 38 40 ATOM 39 C LIG 1 -2.153 -1.831 -2.746 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -2.814 -1.598 -1.605 0.00 0.00 -0.032 C ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 8