REMARK Name = BDB005233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.027 -0.851 0.039 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.221 0.248 0.346 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.048 -0.238 0.369 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.427 0.242 0.572 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.161 -1.051 0.410 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.293 -2.152 0.168 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.574 -3.328 0.001 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.028 -1.573 0.140 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.307 -1.969 -0.044 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.494 -1.190 0.885 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.864 -2.108 1.893 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.892 -2.989 2.635 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.220 -2.208 2.268 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.190 -1.390 1.695 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.815 -0.465 0.731 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.002 0.556 0.018 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.484 -0.364 0.329 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.833 1.380 -0.353 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -1.826 1.327 -1.769 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.423 0.106 -2.553 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.203 2.470 -2.503 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.592 3.642 -1.860 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.046 5.019 -2.785 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.615 3.703 -0.475 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.238 2.584 0.269 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.042 -0.430 -1.383 0.00 0.00 +0.131 A ATOM 27 C LIG 1 3.473 -0.829 -0.166 0.00 0.00 +0.060 A ATOM 28 C LIG 1 4.315 -1.288 0.858 0.00 0.00 +0.034 A ATOM 29 C LIG 1 5.704 -1.289 0.687 0.00 0.00 +0.053 A ATOM 30 C LIG 1 6.259 -0.838 -0.516 0.00 0.00 +0.022 A ATOM 31 C LIG 1 5.428 -0.406 -1.551 0.00 0.00 +0.047 A BRANCH 26 33 ATOM 32 C LIG 1 2.915 -1.090 -3.272 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.260 0.008 -2.422 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.557 -1.742 1.746 0.00 0.00 +0.099 C ATOM 35 N LIG 1 7.250 -2.096 2.607 0.00 0.00 -0.191 NA ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 36 ATOM 36 C LIG 1 1.591 1.629 0.637 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.956 2.429 -0.611 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.648 1.770 1.732 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6