REMARK Name = BDB005441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.882 -1.179 -0.071 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.067 -0.037 -0.071 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.189 -0.489 0.186 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.578 0.012 0.351 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.217 -1.263 0.815 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.378 -2.395 0.686 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.649 -3.574 0.850 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.091 -1.838 0.350 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.171 -2.279 0.157 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.606 -1.350 1.065 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.234 -0.556 2.046 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.474 0.292 3.030 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.633 -0.608 2.173 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.391 -1.472 1.382 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.755 -2.301 0.466 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.687 -3.379 -0.498 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.372 -2.251 0.310 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.201 0.517 -0.955 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.882 1.755 -1.052 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.088 2.684 0.111 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.459 2.134 -2.282 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.356 1.320 -3.407 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.063 1.819 -4.894 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.689 0.108 -3.330 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.123 -0.289 -2.118 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.237 -0.618 0.604 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.328 -1.190 -0.299 0.00 0.00 +0.059 A ATOM 28 C LIG 1 2.831 -1.836 -1.436 0.00 0.00 +0.016 A ATOM 29 C LIG 1 4.206 -1.857 -1.691 0.00 0.00 +0.014 A ATOM 30 C LIG 1 5.099 -1.229 -0.814 0.00 0.00 +0.040 A ATOM 31 C LIG 1 4.611 -0.613 0.344 0.00 0.00 +0.059 A BRANCH 30 32 ATOM 32 C LIG 1 6.553 -1.268 -1.135 0.00 0.00 +0.244 C ATOM 33 N LIG 1 7.333 -0.274 -0.584 0.00 0.00 -0.309 N ATOM 34 H LIG 1 6.889 0.563 -0.225 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 6.999 -2.131 -1.882 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 8.731 -0.142 -0.952 0.00 0.00 +0.132 C BRANCH 36 37 ATOM 37 C LIG 1 9.436 0.871 -0.055 0.00 0.00 +0.174 C BRANCH 37 38 ATOM 38 O LIG 1 8.797 2.146 -0.158 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 8.942 2.466 -1.066 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 30 32 BRANCH 26 41 ATOM 40 C LIG 1 2.707 -0.930 2.816 0.00 0.00 +0.277 C ATOM 41 O LIG 1 2.802 0.014 1.744 0.00 0.00 -0.494 OA ENDBRANCH 26 41 ENDBRANCH 1 27 BRANCH 2 42 ATOM 42 C LIG 1 0.510 1.332 -0.312 0.00 0.00 +0.083 C ATOM 43 C LIG 1 0.162 2.269 0.844 0.00 0.00 +0.030 C ATOM 44 C LIG 1 0.026 1.880 -1.653 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 9