REMARK Name = BDB055111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.641 -2.663 0.709 0.00 0.00 +0.141 A ATOM 2 N LIG 1 1.961 -2.453 0.374 0.00 0.00 -0.335 N ATOM 3 H LIG 1 2.362 -1.614 -0.029 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 2.679 -3.576 0.696 0.00 0.00 +0.108 A ATOM 5 C LIG 1 1.740 -4.430 1.243 0.00 0.00 +0.180 A ATOM 6 N LIG 1 2.040 -5.667 1.695 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 3.345 -5.996 1.550 0.00 0.00 +0.130 A ATOM 8 C LIG 1 4.346 -5.186 1.005 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 6.104 -5.899 0.919 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 4.030 -3.897 0.551 0.00 0.00 +0.073 A ATOM 11 N LIG 1 0.499 -3.859 1.261 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -2.582 0.177 0.133 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -1.351 0.326 -0.522 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -0.298 -0.588 -0.355 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -0.432 -1.687 0.496 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -1.654 -1.852 1.155 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -2.703 -0.937 0.977 0.00 0.00 +0.024 A BRANCH 12 21 ATOM 18 N LIG 1 -5.890 2.924 -0.710 0.00 0.00 -0.297 NA ATOM 19 C LIG 1 -4.561 3.359 -0.230 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -3.408 2.409 -0.625 0.00 0.00 +0.120 C ATOM 21 N LIG 1 -3.619 1.081 -0.031 0.00 0.00 -0.327 N ATOM 22 C LIG 1 -5.021 0.663 0.147 0.00 0.00 +0.120 C ATOM 23 C LIG 1 -5.977 1.450 -0.784 0.00 0.00 +0.103 C BRANCH 18 24 ATOM 24 C LIG 1 -6.963 3.546 0.085 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 -8.383 3.428 -0.515 0.00 0.00 +0.174 C BRANCH 25 27 ATOM 26 C LIG 1 -8.201 5.186 -2.120 0.00 0.00 +0.194 C ATOM 27 O LIG 1 -8.492 3.815 -1.888 0.00 0.00 -0.382 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 12 21 ENDBRANCH 1 15 BRANCH 10 28 ATOM 28 N LIG 1 4.870 -2.963 -0.006 0.00 0.00 -0.325 N ATOM 29 C LIG 1 5.396 -3.206 -1.350 0.00 0.00 +0.120 C ATOM 30 C LIG 1 5.674 -1.836 -2.013 0.00 0.00 +0.103 C ATOM 31 N LIG 1 6.459 -0.883 -1.198 0.00 0.00 -0.294 NA ATOM 32 C LIG 1 6.832 -1.416 0.123 0.00 0.00 +0.103 C ATOM 33 C LIG 1 5.752 -2.217 0.901 0.00 0.00 +0.120 C BRANCH 31 34 ATOM 34 C LIG 1 5.905 0.480 -1.192 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 C LIG 1 4.724 0.693 -0.290 0.00 0.00 +0.098 A ATOM 36 N LIG 1 3.499 0.245 -0.607 0.00 0.00 -0.082 NA ATOM 37 O LIG 1 2.676 0.631 0.434 0.00 0.00 -0.360 OA ATOM 38 C LIG 1 3.397 1.311 1.361 0.00 0.00 +0.135 A ATOM 39 C LIG 1 2.657 1.801 2.538 0.00 0.00 +0.089 C ATOM 40 C LIG 1 4.702 1.389 0.946 0.00 0.00 +0.072 A ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 10 28 TORSDOF 8