REMARK Name = BDB058139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.835 -0.400 -1.044 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.355 0.787 -0.487 0.00 0.00 +0.015 A ATOM 3 C LIG 1 1.023 0.980 -0.315 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.949 0.004 -0.701 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.449 -1.177 -1.274 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.075 -1.379 -1.450 0.00 0.00 +0.015 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.149 -0.006 -0.381 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -2.764 0.392 0.465 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.288 -0.653 -1.247 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.666 -1.426 -2.119 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -6.248 -1.450 2.382 0.00 0.00 +0.030 C ATOM 12 C LIG 1 -6.320 -1.723 0.860 0.00 0.00 +0.043 C ATOM 13 N LIG 1 -7.284 -0.805 0.195 0.00 0.00 -0.180 NA ATOM 14 C LIG 1 -6.893 0.635 0.133 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -7.597 1.370 1.298 0.00 0.00 +0.030 C ATOM 16 C LIG 1 -7.413 1.329 -1.157 0.00 0.00 +0.030 C ATOM 17 C LIG 1 -5.364 0.862 0.237 0.00 0.00 +0.046 C ATOM 18 C LIG 1 -4.583 -0.277 -0.409 0.00 0.00 +0.077 C ATOM 19 C LIG 1 -4.901 -1.636 0.241 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -6.838 -3.182 0.744 0.00 0.00 +0.030 C BRANCH 13 21 ATOM 21 O LIG 1 -7.510 -1.265 -1.175 0.00 0.00 -0.311 OA ATOM 22 H LIG 1 -6.700 -1.716 -1.474 0.00 0.00 +0.237 HD ENDBRANCH 13 21 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 23 ATOM 23 N LIG 1 3.333 0.137 -0.549 0.00 0.00 -0.284 N ATOM 24 H LIG 1 3.903 -0.627 -0.884 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 4.163 1.136 -0.055 0.00 0.00 +0.221 A ATOM 26 N LIG 1 5.478 0.854 -0.103 0.00 0.00 -0.197 NA ATOM 27 C LIG 1 6.380 1.761 0.337 0.00 0.00 +0.159 A ATOM 28 C LIG 1 5.937 2.971 0.840 0.00 0.00 +0.184 A ATOM 29 C LIG 1 4.581 3.191 0.874 0.00 0.00 +0.150 A ATOM 30 N LIG 1 3.685 2.289 0.431 0.00 0.00 -0.220 NA BRANCH 28 31 ATOM 31 N LIG 1 6.832 4.001 1.297 0.00 0.00 +0.061 N ATOM 32 O LIG 1 6.429 4.750 2.197 0.00 0.00 -0.126 OA ATOM 33 O LIG 1 7.936 4.093 0.739 0.00 0.00 -0.126 OA ENDBRANCH 28 31 BRANCH 27 34 ATOM 34 N LIG 1 7.756 1.429 0.331 0.00 0.00 -0.297 N ATOM 35 H LIG 1 8.326 2.230 0.057 0.00 0.00 +0.154 HD BRANCH 34 36 ATOM 36 C LIG 1 8.395 0.200 0.058 0.00 0.00 +0.036 A ATOM 37 C LIG 1 9.741 0.212 -0.346 0.00 0.00 +0.068 A ATOM 38 C LIG 1 10.418 -0.983 -0.588 0.00 0.00 +0.119 A ATOM 39 C LIG 1 9.787 -2.207 -0.418 0.00 0.00 +0.045 A ATOM 40 C LIG 1 8.464 -2.238 0.010 0.00 0.00 +0.005 A ATOM 41 C LIG 1 7.778 -1.043 0.254 0.00 0.00 +0.023 A BRANCH 38 42 ATOM 42 O LIG 1 11.721 -0.994 -0.993 0.00 0.00 -0.507 OA ATOM 43 H LIG 1 12.038 -0.079 -1.058 0.00 0.00 +0.292 HD ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 23 25 ENDBRANCH 4 23 TORSDOF 9