REMARK Name = BDB053395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.133 -2.098 -1.699 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.982 -1.968 -0.862 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -1.183 -2.732 0.087 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.984 -0.844 -1.171 0.00 0.00 +0.096 C ATOM 5 C LIG 1 -2.676 -0.368 0.139 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -3.862 -1.273 0.561 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -4.403 -2.164 -0.553 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -4.357 -1.476 -1.837 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -4.805 -0.564 -1.747 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -2.963 -1.319 -2.261 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 -3.105 1.107 0.146 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -3.325 1.869 -0.940 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -3.714 3.303 -0.824 0.00 0.00 +0.251 A ATOM 14 O LIG 1 -3.905 3.951 -1.850 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 -3.828 3.800 0.470 0.00 0.00 -0.318 N ATOM 16 C LIG 1 -4.205 5.189 0.671 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -3.590 3.011 1.580 0.00 0.00 +0.089 A ATOM 18 C LIG 1 -3.241 1.725 1.457 0.00 0.00 +0.022 A ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 19 ATOM 19 C LIG 1 0.501 -1.120 -2.700 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -0.197 -1.043 -4.035 0.00 0.00 +0.024 C ATOM 21 C LIG 1 1.228 -1.487 -3.971 0.00 0.00 +0.024 C ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 1.177 -3.042 -1.276 0.00 0.00 +0.145 C BRANCH 22 30 ATOM 23 N LIG 1 3.149 -1.247 1.275 0.00 0.00 -0.346 N ATOM 24 C LIG 1 4.110 -1.310 0.289 0.00 0.00 +0.052 A ATOM 25 C LIG 1 3.538 -1.994 -0.792 0.00 0.00 +0.040 A ATOM 26 C LIG 1 4.332 -2.201 -1.938 0.00 0.00 +0.133 A ATOM 27 C LIG 1 5.643 -1.728 -1.993 0.00 0.00 +0.039 A ATOM 28 C LIG 1 6.183 -1.043 -0.910 0.00 0.00 +0.005 A ATOM 29 F LIG 1 3.843 -2.861 -2.998 0.00 0.00 -0.205 F ATOM 30 C LIG 1 2.192 -2.329 -0.431 0.00 0.00 -0.002 A ATOM 31 C LIG 1 5.429 -0.823 0.247 0.00 0.00 +0.026 A ATOM 32 C LIG 1 2.003 -1.868 0.859 0.00 0.00 +0.092 A BRANCH 23 33 ATOM 33 C LIG 1 3.304 -0.621 2.579 0.00 0.00 +0.124 C BRANCH 33 34 ATOM 34 C LIG 1 2.972 0.866 2.538 0.00 0.00 +0.049 C BRANCH 34 35 ATOM 35 C LIG 1 3.067 1.488 3.926 0.00 0.00 +0.161 C BRANCH 35 37 ATOM 36 C LIG 1 1.572 3.332 3.727 0.00 0.00 +0.193 C ATOM 37 O LIG 1 2.920 2.905 3.876 0.00 0.00 -0.383 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 22 30 ENDBRANCH 1 22 TORSDOF 9