REMARK Name = BDB057702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.746 3.678 -0.600 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.923 2.762 0.079 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.501 1.599 0.621 0.00 0.00 +0.012 A ATOM 4 C LIG 1 2.855 1.300 0.439 0.00 0.00 -0.046 A ATOM 5 C LIG 1 3.653 2.208 -0.259 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.105 3.390 -0.766 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.129 4.809 -1.064 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.940 5.802 -1.691 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 1.807 8.090 -2.744 0.00 0.00 +0.007 C ATOM 10 C LIG 1 1.035 6.973 -2.064 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.554 3.022 0.279 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 -1.334 1.808 0.139 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -0.991 1.115 -0.512 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -2.644 1.748 0.551 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -3.233 2.683 1.081 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -3.353 0.464 0.285 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -4.744 0.485 0.149 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -5.446 -0.699 -0.102 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -4.779 -1.932 -0.213 0.00 0.00 -0.015 A ATOM 20 C LIG 1 -3.383 -1.937 -0.054 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -2.674 -0.756 0.196 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 -5.523 -3.176 -0.488 0.00 0.00 +0.017 A ATOM 23 C LIG 1 -5.331 -4.341 0.271 0.00 0.00 +0.131 A ATOM 24 F LIG 1 -4.456 -4.351 1.289 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -6.037 -5.515 0.010 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -6.960 -5.552 -1.031 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -7.171 -4.413 -1.805 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.460 -3.238 -1.536 0.00 0.00 +0.011 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 29 ATOM 29 C LIG 1 3.422 0.000 0.965 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 3.606 -1.060 -0.134 0.00 0.00 +0.106 C BRANCH 30 31 ATOM 31 C LIG 1 2.281 -1.597 -0.637 0.00 0.00 +0.308 C ATOM 32 O LIG 1 1.177 -1.486 -0.131 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 2.417 -2.262 -1.805 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 1.503 -2.535 -2.031 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 C LIG 1 4.527 -2.215 0.304 0.00 0.00 +0.050 C BRANCH 35 36 ATOM 36 C LIG 1 4.086 -2.972 1.535 0.00 0.00 -0.047 A ATOM 37 C LIG 1 4.582 -2.627 2.800 0.00 0.00 +0.003 A ATOM 38 C LIG 1 4.163 -3.316 3.939 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.247 -4.359 3.826 0.00 0.00 +0.000 A ATOM 40 C LIG 1 2.752 -4.717 2.574 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.171 -4.029 1.434 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 13