REMARK Name = BDB040940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.033 1.164 -1.075 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.481 -0.107 -0.685 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.707 -1.030 -0.010 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.613 -2.007 0.453 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -4.864 -1.728 0.071 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.338 -3.187 1.309 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.240 -0.867 0.176 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.715 0.173 -0.838 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -4.738 -0.693 -0.808 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -1.648 1.406 -0.960 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -1.165 2.543 -1.028 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.998 -0.537 1.645 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.059 -1.310 2.357 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.229 -1.039 3.696 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -0.415 0.011 4.334 0.00 0.00 +0.123 A ATOM 16 F LIG 1 -0.138 0.274 5.618 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -1.339 0.795 3.658 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -1.627 0.526 2.317 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -5.761 -0.483 -1.775 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -7.062 -0.933 -1.507 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -8.072 -0.764 -2.456 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.787 -0.165 -3.681 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.488 0.254 -3.967 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.473 0.089 -3.021 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 0.648 0.638 -0.569 0.00 0.00 -0.299 N ATOM 26 H LIG 1 0.780 1.645 -0.569 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.729 -0.206 -0.646 0.00 0.00 +0.245 C ATOM 28 O LIG 1 1.624 -1.399 -0.906 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.064 0.405 -0.414 0.00 0.00 +0.040 A ATOM 30 C LIG 1 4.180 -0.192 -1.012 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.450 0.342 -0.799 0.00 0.00 +0.129 A ATOM 32 C LIG 1 5.612 1.487 -0.014 0.00 0.00 +0.046 A ATOM 33 C LIG 1 4.503 2.073 0.597 0.00 0.00 +0.004 A ATOM 34 C LIG 1 3.230 1.530 0.405 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 O LIG 1 6.501 -0.264 -1.450 0.00 0.00 -0.456 OA BRANCH 35 36 ATOM 36 C LIG 1 7.638 -0.512 -0.714 0.00 0.00 +0.128 A ATOM 37 C LIG 1 8.858 -0.173 -1.298 0.00 0.00 +0.046 A ATOM 38 C LIG 1 10.049 -0.429 -0.618 0.00 0.00 +0.004 A ATOM 39 C LIG 1 10.018 -1.036 0.638 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.797 -1.396 1.211 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.604 -1.142 0.533 0.00 0.00 +0.046 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 43 ATOM 42 C LIG 1 -4.143 2.991 0.189 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -3.904 2.341 -1.168 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 7