REMARK Name = BDB007251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.805 -0.085 -1.275 0.00 0.00 -0.260 N ATOM 2 C LIG 1 -1.957 0.215 -0.391 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -3.315 0.115 -1.065 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.429 0.248 -2.448 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -4.693 0.202 -3.066 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -5.854 0.026 -2.309 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -5.734 -0.081 -0.918 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -2.203 0.516 -3.261 0.00 0.00 +0.132 C ATOM 9 C LIG 1 -4.480 -0.067 -0.302 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -0.899 0.026 -2.667 0.00 0.00 +0.225 C ATOM 11 O LIG 1 0.017 -0.233 -3.454 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.792 1.554 0.335 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -1.894 1.608 1.737 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.756 2.820 2.418 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.517 3.991 1.705 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.349 5.482 2.543 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.414 3.961 0.318 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.551 2.749 -0.363 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 2.992 -0.744 0.636 0.00 0.00 -0.030 A ATOM 20 C LIG 1 1.806 -1.207 1.217 0.00 0.00 +0.007 A ATOM 21 C LIG 1 0.569 -0.998 0.590 0.00 0.00 +0.024 A ATOM 22 C LIG 1 0.474 -0.331 -0.642 0.00 0.00 +0.037 A ATOM 23 C LIG 1 1.670 0.127 -1.216 0.00 0.00 +0.024 A ATOM 24 C LIG 1 2.905 -0.066 -0.586 0.00 0.00 +0.007 A BRANCH 19 25 ATOM 25 C LIG 1 4.333 -0.949 1.345 0.00 0.00 +0.084 C ATOM 26 C LIG 1 4.688 0.372 2.051 0.00 0.00 +0.029 C BRANCH 25 28 ATOM 27 C LIG 1 6.777 -1.383 0.893 0.00 0.00 +0.144 C ATOM 28 N LIG 1 5.381 -1.392 0.410 0.00 0.00 -0.285 NA ATOM 29 C LIG 1 5.146 -2.726 -0.153 0.00 0.00 +0.086 C ATOM 30 C LIG 1 6.490 -3.129 -0.750 0.00 0.00 +0.017 C ATOM 31 C LIG 1 7.490 -2.086 -0.257 0.00 0.00 +0.029 C BRANCH 27 35 ATOM 32 C LIG 1 9.178 -0.879 2.599 0.00 0.00 +0.128 C ATOM 33 N LIG 1 8.229 -1.934 2.856 0.00 0.00 -0.317 N ATOM 34 H LIG 1 8.289 -2.425 3.740 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 7.032 -2.139 2.219 0.00 0.00 +0.230 C ATOM 36 O LIG 1 6.244 -2.939 2.724 0.00 0.00 -0.274 OA ENDBRANCH 27 35 ENDBRANCH 25 28 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 37 ATOM 37 O LIG 1 -7.124 -0.022 -2.817 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -7.260 -0.120 -4.228 0.00 0.00 +0.277 C ENDBRANCH 6 37 BRANCH 7 39 ATOM 39 O LIG 1 -6.844 -0.251 -0.128 0.00 0.00 -0.486 OA BRANCH 39 40 ATOM 40 C LIG 1 -7.304 1.005 0.402 0.00 0.00 +0.167 C ATOM 41 C LIG 1 -7.334 0.883 1.923 0.00 0.00 +0.051 C ATOM 42 C LIG 1 -8.706 1.274 -0.135 0.00 0.00 +0.051 C ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 8