REMARK Name = BDB052969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.442 0.818 0.042 0.00 0.00 -0.283 NA ATOM 2 C LIG 1 -1.912 0.741 0.248 0.00 0.00 +0.148 C ATOM 3 C LIG 1 -2.645 1.801 -0.595 0.00 0.00 +0.063 C ATOM 4 C LIG 1 -2.056 3.176 -0.444 0.00 0.00 -0.041 A ATOM 5 C LIG 1 -0.746 3.323 0.035 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -0.198 4.611 0.141 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -0.934 5.731 -0.247 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.227 5.577 -0.739 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.786 4.304 -0.842 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.061 2.131 0.503 0.00 0.00 +0.121 C ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -2.511 -0.622 -0.180 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -3.600 -0.983 0.604 0.00 0.00 -0.283 N ATOM 13 H LIG 1 -3.877 -0.346 1.346 0.00 0.00 +0.155 HD ATOM 14 O LIG 1 -2.076 -1.274 -1.124 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.403 -2.144 0.504 0.00 0.00 +0.052 A ATOM 16 C LIG 1 -5.469 -2.298 1.414 0.00 0.00 +0.064 A ATOM 17 CL LIG 1 -5.783 -1.095 2.621 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -6.301 -3.419 1.374 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -6.074 -4.402 0.418 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -7.090 -5.787 0.358 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -5.027 -4.271 -0.491 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -4.194 -3.146 -0.448 0.00 0.00 +0.026 A ENDBRANCH 12 15 ENDBRANCH 2 11 BRANCH 1 23 ATOM 23 C LIG 1 0.274 -0.269 0.742 0.00 0.00 +0.120 C BRANCH 23 29 ATOM 24 C LIG 1 5.111 -0.239 2.215 0.00 0.00 +0.047 C ATOM 25 C LIG 1 4.088 -0.332 1.119 0.00 0.00 -0.008 A ATOM 26 C LIG 1 4.480 -0.490 -0.217 0.00 0.00 +0.124 A ATOM 27 C LIG 1 3.527 -0.531 -1.237 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.170 -0.468 -0.923 0.00 0.00 +0.008 A ATOM 29 C LIG 1 1.751 -0.333 0.408 0.00 0.00 -0.033 A ATOM 30 C LIG 1 2.719 -0.266 1.422 0.00 0.00 +0.011 A BRANCH 26 31 ATOM 31 O LIG 1 5.821 -0.539 -0.495 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 6.205 -1.743 -1.149 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 6.483 -1.595 -2.643 0.00 0.00 +0.343 C ATOM 34 O LIG 1 6.384 -0.564 -3.290 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 6.868 -2.763 -3.221 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 6.908 -3.524 -2.611 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 8