REMARK Name = BDB005671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.490 -0.497 -0.649 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.119 -0.566 -0.821 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.273 -1.875 -0.596 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.888 -2.480 -0.116 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.876 -3.805 0.315 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.342 -4.445 0.217 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.479 -3.889 -0.277 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.466 -2.600 -0.714 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.952 -1.625 -0.164 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.470 -5.846 0.649 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.653 -6.462 0.527 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.503 -6.071 0.156 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.490 -7.710 0.985 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.347 -8.578 1.032 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.186 -7.853 1.396 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.455 -6.593 1.154 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.704 -2.129 -1.312 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.794 -1.793 -2.670 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.005 -1.357 -3.200 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -4.122 -0.917 -4.854 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.105 -1.280 -2.361 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -5.071 -1.614 -1.051 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.880 -2.042 -0.565 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.500 0.810 -0.243 0.00 0.00 +0.107 C ATOM 25 N LIG 1 2.205 0.617 -0.977 0.00 0.00 -0.295 N ATOM 26 C LIG 1 2.463 0.780 -2.422 0.00 0.00 +0.108 C ATOM 27 C LIG 1 3.967 0.615 -2.577 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.488 1.288 -1.325 0.00 0.00 +0.027 C BRANCH 24 29 ATOM 29 C LIG 1 3.364 1.779 0.985 0.00 0.00 +0.082 C ATOM 30 C LIG 1 4.735 2.010 1.650 0.00 0.00 +0.043 C ATOM 31 C LIG 1 2.810 3.157 0.569 0.00 0.00 +0.043 C BRANCH 29 33 ATOM 32 C LIG 1 2.770 0.135 2.692 0.00 0.00 +0.194 C ATOM 33 O LIG 1 2.413 1.298 1.962 0.00 0.00 -0.375 OA ENDBRANCH 29 33 ENDBRANCH 24 29 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -0.738 0.573 -1.111 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -1.674 0.979 0.047 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -2.714 2.015 -0.428 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.295 3.446 -0.105 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.115 3.672 1.407 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -3.370 4.279 2.036 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.719 2.385 2.152 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.878 1.473 1.269 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7