REMARK Name = BDB010630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.226 -0.636 -0.394 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.333 -1.797 0.096 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -0.637 -2.292 0.957 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.494 -3.400 1.702 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.690 -3.988 1.535 0.00 0.00 +0.202 A ATOM 6 N LIG 1 1.698 -3.603 0.717 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -1.759 -1.524 0.948 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 1.528 -2.493 -0.037 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.525 -0.565 0.085 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -2.374 0.439 -0.279 0.00 0.00 -0.297 N ATOM 11 C LIG 1 -3.281 0.910 0.796 0.00 0.00 +0.084 C ATOM 12 C LIG 1 -4.590 0.095 0.880 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -5.767 1.007 1.249 0.00 0.00 +0.165 C ATOM 14 O LIG 1 -5.364 1.945 2.240 0.00 0.00 -0.379 OA ATOM 15 C LIG 1 -4.448 2.921 1.749 0.00 0.00 +0.161 C ATOM 16 C LIG 1 -4.898 -0.717 -0.384 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -4.460 0.035 -1.630 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -3.544 2.410 0.633 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -2.959 0.325 -1.630 0.00 0.00 +0.108 C ENDBRANCH 9 10 BRANCH 5 20 ATOM 20 C LIG 1 0.954 -5.218 2.315 0.00 0.00 +0.220 A ATOM 21 N LIG 1 2.134 -5.844 2.166 0.00 0.00 -0.269 N ATOM 22 H LIG 1 2.893 -5.574 1.564 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 2.112 -6.913 2.971 0.00 0.00 +0.440 A ATOM 24 O LIG 1 3.011 -7.728 3.103 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 0.905 -6.941 3.624 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 0.169 -5.802 3.161 0.00 0.00 -0.051 NA ENDBRANCH 5 20 BRANCH 8 27 ATOM 27 C LIG 1 2.619 -2.158 -0.938 0.00 0.00 +0.004 A ATOM 28 C LIG 1 3.834 -1.669 -0.435 0.00 0.00 +0.030 A ATOM 29 C LIG 1 4.883 -1.358 -1.301 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 6.354 -0.733 -0.665 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 4.745 -1.540 -2.675 0.00 0.00 +0.020 A ATOM 32 C LIG 1 3.551 -2.044 -3.188 0.00 0.00 +0.002 A ATOM 33 C LIG 1 2.498 -2.356 -2.325 0.00 0.00 +0.010 A ENDBRANCH 8 27 BRANCH 1 34 ATOM 34 C LIG 1 0.412 0.400 -1.189 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 3.697 4.395 0.782 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.171 3.503 -0.343 0.00 0.00 -0.014 C ATOM 37 C LIG 1 1.775 3.974 -0.786 0.00 0.00 +0.003 C ATOM 38 C LIG 1 0.986 2.838 -1.427 0.00 0.00 +0.005 C ATOM 39 C LIG 1 0.706 1.706 -0.419 0.00 0.00 +0.009 C ATOM 40 C LIG 1 1.845 1.552 0.610 0.00 0.00 +0.005 C ATOM 41 C LIG 1 3.190 2.018 0.059 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5