REMARK Name = BDB022350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.089 -0.059 0.857 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -3.709 0.134 0.334 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.096 1.398 0.414 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.814 1.566 -0.130 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.128 0.494 -0.711 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.682 -0.782 -0.739 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -3.776 2.474 1.057 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -3.144 3.779 1.163 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -5.020 2.301 1.638 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -5.633 3.175 2.249 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.982 -0.937 -0.233 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -5.658 0.976 1.489 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -5.692 -1.300 0.640 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -5.529 -1.600 -0.325 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -7.188 -3.166 1.122 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -7.087 -1.646 0.989 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -8.070 -1.158 -0.075 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -9.194 -0.538 0.341 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -10.028 -0.102 -0.621 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -9.792 -0.267 -1.965 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -8.627 -0.920 -2.288 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -7.753 -1.379 -1.374 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 -1.044 -1.890 -1.333 0.00 0.00 -0.298 N ATOM 24 H LIG 1 -1.530 -2.765 -1.158 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 0.339 -2.140 -1.540 0.00 0.00 +0.147 A ATOM 26 C LIG 1 0.717 -3.246 -2.288 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 -0.404 -4.376 -2.939 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 2.065 -3.414 -2.477 0.00 0.00 +0.137 A ATOM 29 N LIG 1 2.998 -2.577 -1.982 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 2.570 -1.523 -1.271 0.00 0.00 +0.220 A ATOM 31 N LIG 1 1.265 -1.292 -1.046 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 3.498 -0.657 -0.740 0.00 0.00 -0.300 N ATOM 33 C LIG 1 3.048 0.458 0.078 0.00 0.00 +0.108 C ATOM 34 C LIG 1 4.194 0.921 0.974 0.00 0.00 +0.023 C ATOM 35 C LIG 1 5.416 1.392 0.163 0.00 0.00 +0.001 C ATOM 36 C LIG 1 5.509 0.668 -1.196 0.00 0.00 +0.023 C ATOM 37 C LIG 1 4.883 -0.727 -1.180 0.00 0.00 +0.108 C BRANCH 35 38 ATOM 38 C LIG 1 6.695 1.221 1.005 0.00 0.00 +0.099 C BRANCH 38 39 ATOM 39 C LIG 1 7.888 2.014 0.479 0.00 0.00 +0.215 C ATOM 40 N LIG 1 9.091 1.863 1.165 0.00 0.00 -0.308 N ATOM 41 C LIG 1 10.278 2.501 0.619 0.00 0.00 +0.131 C ATOM 42 C LIG 1 9.323 0.864 2.198 0.00 0.00 +0.131 C ATOM 43 O LIG 1 7.780 2.756 -0.498 0.00 0.00 -0.276 OA ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 8