REMARK Name = BDB013425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.959 1.058 -0.327 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.949 2.455 -0.505 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.083 3.329 -0.046 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.157 3.051 -1.127 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.238 2.283 -1.567 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.248 0.892 -1.403 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.145 0.299 -0.771 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.098 0.322 0.359 0.00 0.00 +0.144 C BRANCH 8 18 ATOM 9 N LIG 1 -5.370 0.063 -0.072 0.00 0.00 -0.313 N ATOM 10 C LIG 1 -5.356 -0.700 1.088 0.00 0.00 +0.148 A ATOM 11 C LIG 1 -4.467 -1.733 1.381 0.00 0.00 +0.145 A ATOM 12 C LIG 1 -4.574 -2.436 2.598 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -5.554 -2.097 3.513 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -6.381 -1.050 3.183 0.00 0.00 +0.113 A ATOM 15 S LIG 1 -3.095 -2.183 0.367 0.00 0.00 +0.064 S ATOM 16 O LIG 1 -2.001 -2.522 1.258 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 -3.569 -3.153 -0.599 0.00 0.00 -0.153 OA ATOM 18 N LIG 1 -2.619 -0.797 -0.464 0.00 0.00 -0.171 NA ATOM 19 C LIG 1 -3.475 -0.374 -1.602 0.00 0.00 +0.128 C ATOM 20 N LIG 1 -6.288 -0.363 2.023 0.00 0.00 -0.238 NA ATOM 21 C LIG 1 -4.978 -0.547 -1.347 0.00 0.00 +0.123 C BRANCH 9 23 ATOM 22 C LIG 1 -7.726 0.754 -0.520 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -6.313 1.190 -0.148 0.00 0.00 +0.103 C ENDBRANCH 9 23 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.460 0.091 -1.887 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 3.610 0.137 -0.866 0.00 0.00 -0.034 A ATOM 26 C LIG 1 4.856 0.763 -1.165 0.00 0.00 -0.017 A ATOM 27 C LIG 1 5.129 1.419 -2.490 0.00 0.00 +0.046 C ATOM 28 C LIG 1 5.851 0.747 -0.160 0.00 0.00 +0.116 A ATOM 29 N LIG 1 7.126 1.259 -0.169 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 7.689 1.000 1.003 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 6.784 0.337 1.745 0.00 0.00 -0.244 N ATOM 32 C LIG 1 5.609 0.145 1.068 0.00 0.00 +0.089 A ATOM 33 C LIG 1 4.403 -0.471 1.390 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.416 -0.460 0.401 0.00 0.00 +0.007 A BRANCH 31 35 ATOM 35 C LIG 1 7.119 -0.076 3.089 0.00 0.00 +0.142 C ATOM 36 C LIG 1 7.740 -1.461 3.125 0.00 0.00 +0.029 C ENDBRANCH 31 35 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 2.121 -1.355 -2.299 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 3.243 -1.961 -3.092 0.00 0.00 +0.306 C ATOM 39 O LIG 1 3.723 -1.516 -4.121 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 3.699 -3.112 -2.563 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 4.425 -3.382 -3.163 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 24 37 ENDBRANCH 6 24 TORSDOF 9