REMARK Name = BDB036742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.366 -0.304 0.107 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -1.613 -1.064 -0.400 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -1.578 -2.472 -0.135 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.409 -3.135 -0.627 0.00 0.00 +0.175 C ATOM 5 C LIG 1 0.863 -2.530 -0.005 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.900 -1.039 -0.366 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.134 -0.401 0.070 0.00 0.00 -0.243 N ATOM 8 N LIG 1 2.351 -0.069 1.353 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 3.543 0.506 1.424 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.085 0.535 0.166 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.198 -0.043 -0.715 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.389 1.100 -0.132 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.170 1.623 0.912 0.00 0.00 +0.051 A ATOM 14 C LIG 1 7.425 2.170 0.649 0.00 0.00 +0.162 A ATOM 15 F LIG 1 8.151 2.662 1.662 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.923 2.207 -0.644 0.00 0.00 +0.193 A ATOM 17 F LIG 1 9.130 2.733 -0.891 0.00 0.00 -0.199 F ATOM 18 C LIG 1 7.159 1.693 -1.681 0.00 0.00 +0.162 A ATOM 19 F LIG 1 7.624 1.720 -2.938 0.00 0.00 -0.202 F ATOM 20 C LIG 1 5.900 1.142 -1.438 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -2.850 -0.485 0.328 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -3.669 0.418 -0.371 0.00 0.00 -0.271 N ATOM 23 C LIG 1 -3.502 0.699 -1.795 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -3.048 -0.783 1.511 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.788 1.036 0.289 0.00 0.00 +0.054 A ATOM 26 C LIG 1 -5.076 2.414 0.192 0.00 0.00 +0.064 A ATOM 27 CL LIG 1 -4.013 3.546 -0.579 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -6.207 2.956 0.816 0.00 0.00 +0.041 A ATOM 29 C LIG 1 -7.056 2.133 1.549 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 -8.444 2.801 2.313 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -6.782 0.776 1.676 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -5.655 0.234 1.052 0.00 0.00 +0.026 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 34 ATOM 33 C LIG 1 -0.416 2.053 0.460 0.00 0.00 +0.194 C ATOM 34 O LIG 1 -0.376 1.004 -0.506 0.00 0.00 -0.374 OA ENDBRANCH 1 34 BRANCH 5 35 ATOM 35 O LIG 1 0.833 -2.700 1.414 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 1.152 -3.597 1.618 0.00 0.00 +0.210 HD ENDBRANCH 5 35 BRANCH 4 37 ATOM 37 C LIG 1 -0.558 -4.628 -0.319 0.00 0.00 +0.190 C BRANCH 37 38 ATOM 38 O LIG 1 0.579 -5.348 -0.780 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 0.402 -6.291 -0.607 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 8