REMARK Name = BDB014547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.044 0.443 -0.136 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -1.190 0.813 0.365 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.255 1.076 1.340 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.173 -0.227 -1.157 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.219 0.958 0.705 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 2.511 0.705 0.178 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 4.424 1.534 -0.924 0.00 0.00 +0.078 A ATOM 8 C LIG 1 3.031 1.620 -0.709 0.00 0.00 +0.142 A ATOM 9 C LIG 1 2.283 2.580 -1.397 0.00 0.00 +0.047 A ATOM 10 C LIG 1 2.914 3.466 -2.272 0.00 0.00 +0.004 A ATOM 11 C LIG 1 4.290 3.393 -2.469 0.00 0.00 +0.002 A ATOM 12 C LIG 1 5.044 2.428 -1.800 0.00 0.00 +0.027 A BRANCH 7 14 ATOM 13 C LIG 1 6.448 0.229 -0.235 0.00 0.00 +0.405 C ATOM 14 N LIG 1 5.119 0.528 -0.226 0.00 0.00 -0.248 N ATOM 15 H LIG 1 4.549 -0.074 0.355 0.00 0.00 +0.158 HD ATOM 16 O LIG 1 7.335 0.797 -0.852 0.00 0.00 -0.226 OA BRANCH 13 17 ATOM 17 O LIG 1 6.638 -0.837 0.584 0.00 0.00 -0.444 OA BRANCH 17 19 ATOM 18 C LIG 1 8.906 -0.390 1.438 0.00 0.00 +0.055 C ATOM 19 C LIG 1 7.960 -1.401 0.782 0.00 0.00 +0.107 C ATOM 20 C LIG 1 8.531 -1.958 -0.527 0.00 0.00 +0.055 C ATOM 21 C LIG 1 7.741 -2.569 1.756 0.00 0.00 +0.055 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 7 14 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 22 ATOM 22 C LIG 1 -2.420 0.307 -0.232 0.00 0.00 +0.136 C BRANCH 22 23 ATOM 23 C LIG 1 -2.698 -1.144 0.190 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -2.856 -1.209 1.619 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -2.953 -2.149 1.848 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -3.918 -1.752 -0.544 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.159 -0.949 -0.545 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.712 -0.777 0.815 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -7.101 -0.170 0.852 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -7.917 -0.147 -0.292 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -9.204 0.402 -0.221 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -9.690 0.902 0.987 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.894 0.863 2.128 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.379 -0.655 -1.603 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -7.607 0.328 2.063 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.169 -1.577 -1.415 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 11