REMARK Name = BDB038837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.042 -1.524 -0.492 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -3.447 -1.608 -0.666 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -3.943 -2.330 -1.773 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -3.066 -2.958 -2.669 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.691 -2.870 -2.479 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.181 -2.155 -1.397 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.353 -0.991 0.329 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -4.688 0.390 0.275 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -5.546 0.851 1.296 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -5.902 2.144 1.320 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -6.053 0.033 2.305 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.712 -1.309 2.336 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.866 -1.816 1.356 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -4.143 1.373 -0.860 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -3.435 2.692 -0.437 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -4.042 3.343 -1.695 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -5.149 2.271 -1.636 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 3 18 ATOM 18 C LIG 1 -5.398 -2.424 -2.042 0.00 0.00 +0.338 C ATOM 19 O LIG 1 -6.232 -1.547 -1.936 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.737 -3.665 -2.437 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 -6.708 -3.608 -2.561 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 1 22 ATOM 22 O LIG 1 -1.625 -0.794 0.593 0.00 0.00 -0.488 OA BRANCH 22 25 ATOM 23 C LIG 1 1.392 1.120 0.963 0.00 0.00 +0.077 C ATOM 24 C LIG 1 0.440 0.390 0.021 0.00 0.00 +0.066 C ATOM 25 C LIG 1 -0.235 -0.680 0.887 0.00 0.00 +0.175 C ATOM 26 C LIG 1 -0.097 -0.182 2.337 0.00 0.00 +0.046 C ATOM 27 C LIG 1 0.585 1.182 2.254 0.00 0.00 +0.026 C BRANCH 23 29 ATOM 28 C LIG 1 3.634 0.408 0.186 0.00 0.00 +0.218 C ATOM 29 N LIG 1 2.646 0.405 1.151 0.00 0.00 -0.312 N ATOM 30 H LIG 1 2.764 -0.175 1.972 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 3.524 1.011 -0.875 0.00 0.00 -0.275 OA BRANCH 28 37 ATOM 32 C LIG 1 7.107 1.658 -0.589 0.00 0.00 +0.027 C ATOM 33 C LIG 1 7.125 0.199 -0.099 0.00 0.00 +0.014 C ATOM 34 N LIG 1 7.038 0.121 1.368 0.00 0.00 -0.310 NA ATOM 35 H LIG 1 7.606 0.846 1.804 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 5.624 0.304 1.697 0.00 0.00 +0.094 C ATOM 37 C LIG 1 4.862 -0.397 0.578 0.00 0.00 +0.090 C ATOM 38 C LIG 1 5.883 -0.574 -0.551 0.00 0.00 +0.035 C ATOM 39 C LIG 1 8.414 -0.478 -0.572 0.00 0.00 +0.027 C ENDBRANCH 28 37 ENDBRANCH 23 29 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 8