REMARK Name = BDB020716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.078 -1.767 -0.530 0.00 0.00 +0.044 A ATOM 2 N LIG 1 -1.253 -3.172 -0.359 0.00 0.00 -0.317 N ATOM 3 C LIG 1 -0.183 -4.069 -0.233 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.665 -5.353 -0.094 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.059 -5.254 -0.108 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 -3.226 -6.706 0.075 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 1.136 -3.553 -0.275 0.00 0.00 +0.039 A ATOM 8 C LIG 1 1.324 -2.231 -0.430 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.404 -3.936 -0.255 0.00 0.00 +0.107 A ATOM 10 C LIG 1 0.203 -1.285 -0.535 0.00 0.00 -0.017 A ATOM 11 C LIG 1 0.576 0.178 -0.582 0.00 0.00 +0.046 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 2.755 -1.819 -0.520 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.102 -1.350 -1.761 0.00 0.00 -0.307 N ATOM 14 H LIG 1 2.393 -1.259 -2.480 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 3.521 -1.922 0.429 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.394 -0.765 -2.036 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 C LIG 1 4.301 0.724 -1.878 0.00 0.00 +0.037 A ATOM 18 C LIG 1 3.597 1.426 -3.003 0.00 0.00 +0.254 A ATOM 19 O LIG 1 3.094 0.813 -3.940 0.00 0.00 -0.268 OA ATOM 20 N LIG 1 3.523 2.793 -2.926 0.00 0.00 -0.326 N ATOM 21 H LIG 1 3.047 3.246 -3.697 0.00 0.00 +0.169 HD ATOM 22 C LIG 1 4.025 3.542 -1.891 0.00 0.00 +0.016 A ATOM 23 C LIG 1 3.841 5.025 -1.968 0.00 0.00 +0.063 C ATOM 24 C LIG 1 4.641 2.918 -0.877 0.00 0.00 +0.024 A ATOM 25 C LIG 1 4.794 1.469 -0.863 0.00 0.00 -0.039 A ATOM 26 C LIG 1 5.510 0.933 0.347 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.279 -0.825 -0.745 0.00 0.00 +0.101 C ATOM 28 C LIG 1 -3.393 -1.323 -1.687 0.00 0.00 +0.031 C BRANCH 27 32 ATOM 29 C LIG 1 -3.543 1.150 2.789 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -3.482 -0.381 2.844 0.00 0.00 +0.047 C ATOM 31 C LIG 1 -3.430 -1.040 1.461 0.00 0.00 +0.087 C ATOM 32 N LIG 1 -2.736 -0.183 0.507 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 -3.458 1.077 0.273 0.00 0.00 +0.087 C ATOM 34 C LIG 1 -4.221 1.592 1.497 0.00 0.00 +0.047 C BRANCH 29 36 ATOM 35 C LIG 1 -3.999 2.951 4.283 0.00 0.00 +0.194 C ATOM 36 O LIG 1 -4.269 1.599 3.938 0.00 0.00 -0.380 OA ENDBRANCH 29 36 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 6