REMARK Name = BDB018009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.567 0.667 -0.701 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.673 -0.384 -0.431 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.005 -1.528 -0.118 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.191 -0.084 -0.686 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.727 -1.008 0.154 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.946 -0.114 0.483 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.756 -0.604 1.662 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -4.059 -0.885 1.242 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.032 -1.362 2.097 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -4.666 -1.559 3.430 0.00 0.00 +0.078 A ATOM 11 C LIG 1 -3.360 -1.272 3.866 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -3.017 -1.461 5.149 0.00 0.00 -0.204 F ATOM 13 CL LIG 1 -5.840 -2.156 4.541 0.00 0.00 -0.081 Cl ATOM 14 N LIG 1 -4.200 -0.603 -0.107 0.00 0.00 -0.283 N ATOM 15 H LIG 1 -5.047 -0.697 -0.650 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -2.391 -0.790 2.986 0.00 0.00 +0.047 A ATOM 17 N LIG 1 -1.293 1.194 0.700 0.00 0.00 -0.281 NA ATOM 18 C LIG 1 -3.018 -0.111 -0.657 0.00 0.00 +0.243 C ATOM 19 O LIG 1 -2.893 0.264 -1.812 0.00 0.00 -0.273 OA ATOM 20 C LIG 1 -0.281 1.341 -0.350 0.00 0.00 +0.072 C ATOM 21 C LIG 1 0.863 2.259 0.043 0.00 0.00 +0.039 C ATOM 22 C LIG 1 2.025 2.011 -0.905 0.00 0.00 +0.115 C ENDROOT BRANCH 5 23 ATOM 23 C LIG 1 -1.031 -2.407 -0.367 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.245 -2.714 -1.718 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.186 -1.747 -2.643 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -1.536 -4.018 -2.129 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -1.806 -4.373 -3.793 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.619 -5.048 -1.194 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.408 -4.769 0.153 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.117 -3.464 0.561 0.00 0.00 +0.007 A ENDBRANCH 5 23 BRANCH 1 34 ATOM 31 C LIG 1 6.802 0.162 -1.037 0.00 0.00 +0.059 A ATOM 32 C LIG 1 6.046 -0.764 -0.319 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.658 -0.598 -0.205 0.00 0.00 +0.024 A ATOM 34 C LIG 1 3.992 0.481 -0.807 0.00 0.00 +0.036 A ATOM 35 C LIG 1 4.776 1.386 -1.546 0.00 0.00 +0.024 A ATOM 36 C LIG 1 6.163 1.230 -1.665 0.00 0.00 +0.017 A BRANCH 31 38 ATOM 37 O LIG 1 8.862 0.307 -2.211 0.00 0.00 -0.245 OA ATOM 38 C LIG 1 8.270 0.027 -1.184 0.00 0.00 +0.337 C BRANCH 38 39 ATOM 39 O LIG 1 8.883 -0.382 -0.054 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.311 -0.409 0.735 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 1 34 BRANCH 17 41 ATOM 41 C LIG 1 -2.091 2.364 1.043 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.934 2.972 -0.034 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.389 3.977 -1.019 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.323 4.429 0.066 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 17 41 TORSDOF 6