REMARK Name = BDB021010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.002 -0.831 -1.305 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.340 -0.701 -0.850 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.366 -0.637 -1.814 0.00 0.00 +0.001 A ATOM 4 C LIG 1 3.708 -0.498 -1.414 0.00 0.00 +0.019 A ATOM 5 C LIG 1 4.066 -0.423 -0.058 0.00 0.00 -0.006 A ATOM 6 C LIG 1 3.065 -0.484 0.922 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.011 -0.717 -3.162 0.00 0.00 +0.119 A ATOM 8 N LIG 1 0.747 -0.855 -3.618 0.00 0.00 -0.262 NA ATOM 9 C LIG 1 1.722 -0.623 0.512 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.221 -0.916 -2.678 0.00 0.00 +0.121 A ENDROOT BRANCH 1 22 ATOM 11 C LIG 1 -6.348 3.984 -2.264 0.00 0.00 +0.129 C ATOM 12 N LIG 1 -5.709 3.005 -1.417 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -6.305 2.255 -1.104 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -4.431 2.597 -1.713 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -3.924 1.628 -0.856 0.00 0.00 -0.278 N ATOM 16 C LIG 1 -2.566 1.176 -1.163 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -2.211 -0.036 -0.376 0.00 0.00 +0.064 A ATOM 18 N LIG 1 -2.988 -0.506 0.655 0.00 0.00 -0.328 N ATOM 19 C LIG 1 -2.374 -1.594 1.203 0.00 0.00 +0.114 A ATOM 20 N LIG 1 -1.234 -1.841 0.597 0.00 0.00 -0.232 NA ATOM 21 C LIG 1 -4.251 0.081 1.041 0.00 0.00 +0.142 C ATOM 22 C LIG 1 -1.128 -0.897 -0.399 0.00 0.00 +0.096 A ATOM 23 C LIG 1 -4.339 1.520 0.549 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -3.800 3.046 -2.665 0.00 0.00 -0.253 OA BRANCH 19 25 ATOM 25 C LIG 1 -2.909 -2.443 2.389 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -2.754 -3.940 2.333 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -4.113 -3.322 2.174 0.00 0.00 +0.012 C ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 5 28 ATOM 28 C LIG 1 5.471 -0.291 0.269 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.259 0.773 -0.117 0.00 0.00 +0.116 A ATOM 30 N LIG 1 7.505 0.517 0.377 0.00 0.00 -0.274 N ATOM 31 C LIG 1 8.676 1.351 0.256 0.00 0.00 +0.172 C ATOM 32 N LIG 1 7.594 -0.654 1.032 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 6.349 -1.139 0.977 0.00 0.00 +0.142 A ENDBRANCH 5 28 BRANCH 6 34 ATOM 34 C LIG 1 3.367 -0.407 2.398 0.00 0.00 +0.372 C ATOM 35 F LIG 1 4.045 -1.495 2.858 0.00 0.00 -0.204 F ATOM 36 F LIG 1 4.108 0.683 2.742 0.00 0.00 -0.204 F ENDBRANCH 6 34 TORSDOF 4