REMARK Name = BDB005245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.843 0.575 -0.260 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.945 -0.329 0.315 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.231 0.347 0.410 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.619 0.129 0.865 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.200 1.462 0.494 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.228 2.373 -0.003 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.342 3.555 -0.281 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.013 1.598 -0.069 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.267 1.758 -0.471 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.553 1.804 0.769 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.345 2.572 -0.113 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.896 3.030 -1.476 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.664 2.909 0.257 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.217 2.455 1.452 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.453 1.661 2.292 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.124 1.082 3.768 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.138 1.337 1.958 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.308 -1.040 0.171 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.781 -2.168 0.882 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.671 -2.294 2.378 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.413 -3.212 0.178 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.561 -3.154 -1.206 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.329 -4.448 -2.040 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.091 -2.058 -1.915 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.471 -1.011 -1.232 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.599 -0.296 -1.813 0.00 0.00 +0.131 A ATOM 27 C LIG 1 3.237 0.296 -0.597 0.00 0.00 +0.059 A ATOM 28 C LIG 1 4.250 0.682 0.294 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.606 0.442 0.005 0.00 0.00 -0.033 A ATOM 30 C LIG 1 5.933 -0.207 -1.194 0.00 0.00 +0.008 A ATOM 31 C LIG 1 4.936 -0.574 -2.100 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 2.405 0.373 -3.652 0.00 0.00 +0.277 C ATOM 33 O LIG 1 2.649 -0.686 -2.724 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.690 0.818 0.985 0.00 0.00 +0.113 C BRANCH 34 35 ATOM 35 N LIG 1 6.500 2.153 1.539 0.00 0.00 -0.326 NA ATOM 36 H LIG 1 7.318 2.409 2.088 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 6.447 2.824 0.773 0.00 0.00 +0.119 HD ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 38 ATOM 38 C LIG 1 1.160 -1.702 0.753 0.00 0.00 +0.083 C ATOM 39 C LIG 1 2.308 -1.868 1.748 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.264 -2.691 -0.406 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7