REMARK Name = BDB031150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.087 0.863 0.789 0.00 0.00 +0.129 A ATOM 2 N LIG 1 0.685 2.048 1.131 0.00 0.00 -0.346 N ATOM 3 H LIG 1 0.527 2.558 1.992 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 1.367 2.506 0.036 0.00 0.00 +0.117 A ATOM 5 C LIG 1 1.186 1.545 -0.947 0.00 0.00 +0.143 A ATOM 6 N LIG 1 0.339 0.565 -0.472 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.003 0.832 0.955 0.00 0.00 +0.227 C ATOM 8 N LIG 1 -2.061 -0.167 1.096 0.00 0.00 -0.288 N ATOM 9 C LIG 1 -0.783 0.093 1.745 0.00 0.00 +0.144 C ATOM 10 C LIG 1 -0.222 -1.299 2.030 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -0.725 -2.133 0.852 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -2.103 -1.526 0.561 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -2.824 1.947 1.449 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 O LIG 1 -0.804 -3.504 1.218 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -0.887 -4.015 0.390 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 7 16 ATOM 16 C LIG 1 -4.267 0.508 0.143 0.00 0.00 +0.146 C BRANCH 16 20 ATOM 17 C LIG 1 -7.152 1.440 2.233 0.00 0.00 +0.255 A ATOM 18 N LIG 1 -6.998 0.143 2.520 0.00 0.00 -0.040 NA ATOM 19 O LIG 1 -5.907 -0.264 1.761 0.00 0.00 -0.355 OA ATOM 20 C LIG 1 -5.438 0.791 1.033 0.00 0.00 +0.153 A ATOM 21 C LIG 1 -6.198 1.907 1.319 0.00 0.00 +0.115 A BRANCH 17 23 ATOM 22 C LIG 1 -8.937 1.484 3.736 0.00 0.00 +0.279 C ATOM 23 O LIG 1 -8.145 2.182 2.777 0.00 0.00 -0.478 OA ENDBRANCH 17 23 ENDBRANCH 16 20 BRANCH 16 24 ATOM 24 C LIG 1 -4.303 1.315 -1.185 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -3.038 1.099 -2.027 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -5.523 0.939 -2.044 0.00 0.00 +0.008 C ENDBRANCH 16 24 ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 5 27 ATOM 27 C LIG 1 1.568 1.626 -2.365 0.00 0.00 +0.267 C ATOM 28 N LIG 1 2.890 1.962 -2.695 0.00 0.00 -0.283 N ATOM 29 O LIG 1 0.755 1.362 -3.251 0.00 0.00 -0.268 OA BRANCH 28 30 ATOM 30 C LIG 1 3.222 2.072 -4.130 0.00 0.00 +0.221 C BRANCH 30 31 ATOM 31 C LIG 1 3.807 0.811 -4.771 0.00 0.00 +0.405 C ATOM 32 F LIG 1 5.007 0.506 -4.219 0.00 0.00 -0.169 F ATOM 33 F LIG 1 4.018 1.006 -6.094 0.00 0.00 -0.169 F ATOM 34 F LIG 1 3.008 -0.267 -4.635 0.00 0.00 -0.169 F ENDBRANCH 30 31 ENDBRANCH 28 30 BRANCH 28 35 ATOM 35 C LIG 1 3.997 2.063 -1.739 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 C LIG 1 4.265 0.851 -0.866 0.00 0.00 -0.030 A ATOM 37 C LIG 1 3.957 -0.459 -1.256 0.00 0.00 +0.006 A ATOM 38 C LIG 1 4.225 -1.539 -0.409 0.00 0.00 +0.009 A ATOM 39 C LIG 1 4.828 -1.341 0.840 0.00 0.00 -0.010 A ATOM 40 C LIG 1 5.159 -0.035 1.224 0.00 0.00 +0.009 A ATOM 41 C LIG 1 4.888 1.044 0.380 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 5.122 -2.482 1.704 0.00 0.00 +0.042 A ATOM 43 C LIG 1 5.836 -3.645 1.445 0.00 0.00 +0.053 A ATOM 44 C LIG 1 6.527 -4.019 0.182 0.00 0.00 +0.067 C ATOM 45 N LIG 1 5.897 -4.545 2.502 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 5.229 -4.073 3.528 0.00 0.00 +0.156 A ATOM 47 S LIG 1 4.516 -2.532 3.316 0.00 0.00 -0.075 S ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 5 27 TORSDOF 12