REMARK Name = BDB000309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.145 -1.193 0.177 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.081 -0.390 -0.278 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.259 -0.730 -0.029 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -1.343 0.059 -0.500 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -2.648 -0.221 -0.103 0.00 0.00 +0.268 C ATOM 6 C LIG 1 -2.820 -1.393 0.906 0.00 0.00 +0.208 C ATOM 7 O LIG 1 -1.766 -2.353 0.999 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -2.925 -0.746 2.303 0.00 0.00 +0.071 C ATOM 9 O LIG 1 -3.605 0.470 -0.463 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.517 -1.898 0.694 0.00 0.00 +0.144 A ATOM 11 C LIG 1 0.526 -2.716 1.133 0.00 0.00 +0.048 A ATOM 12 C LIG 1 1.849 -2.366 0.881 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -4.059 -2.216 0.512 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.988 -3.068 -0.611 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -5.091 -3.820 -1.009 0.00 0.00 +0.127 A ATOM 16 F LIG 1 -4.988 -4.623 -2.076 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -6.291 -3.751 -0.321 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -6.375 -2.912 0.778 0.00 0.00 +0.127 A ATOM 19 F LIG 1 -7.528 -2.829 1.456 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -5.283 -2.149 1.197 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 4.284 0.000 0.761 0.00 0.00 +0.056 A ATOM 22 C LIG 1 3.539 -0.815 -0.091 0.00 0.00 +0.043 A ATOM 23 C LIG 1 4.223 -1.253 -1.229 0.00 0.00 +0.129 A ATOM 24 N LIG 1 5.497 -0.926 -1.488 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 6.122 -0.155 -0.604 0.00 0.00 +0.214 A ATOM 26 N LIG 1 5.566 0.342 0.501 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 3.597 -2.072 -2.187 0.00 0.00 -0.343 N ATOM 28 H LIG 1 3.276 -2.929 -1.745 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 2.780 -1.598 -2.561 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 7.428 0.198 -0.875 0.00 0.00 -0.327 N ATOM 31 H LIG 1 7.642 1.081 -0.434 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 7.594 0.118 -1.869 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 3.182 1.998 1.807 0.00 0.00 +0.010 C ATOM 34 C LIG 1 3.720 0.592 2.030 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -1.129 1.204 -1.390 0.00 0.00 +0.123 C BRANCH 35 36 ATOM 36 C LIG 1 -0.980 2.508 -0.612 0.00 0.00 +0.115 C BRANCH 36 37 ATOM 37 C LIG 1 -0.625 3.651 -1.534 0.00 0.00 +0.214 C ATOM 38 N LIG 1 -0.700 4.884 -0.922 0.00 0.00 -0.318 N ATOM 39 H LIG 1 -1.197 4.960 -0.044 0.00 0.00 +0.148 HD ATOM 40 C LIG 1 -0.469 6.094 -1.672 0.00 0.00 +0.128 C ATOM 41 O LIG 1 -0.265 3.491 -2.695 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 8