REMARK Name = BDB020026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 -0.170 1.645 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.833 -0.866 0.552 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.131 -0.594 0.095 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.893 0.377 0.764 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.377 1.092 1.857 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.081 0.794 2.301 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.685 -1.315 -1.060 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -2.844 -0.701 -2.326 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -2.459 0.735 -2.567 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.398 -1.440 -3.385 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.770 -2.766 -3.198 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -4.293 -3.455 -4.220 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.609 -3.385 -1.968 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.070 -2.662 -0.904 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.989 -0.884 1.239 0.00 0.00 -0.305 N ATOM 16 H LIG 1 1.772 -0.815 0.254 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 1.067 -0.436 2.159 0.00 0.00 +0.245 C ATOM 18 O LIG 1 1.329 -0.222 3.336 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.384 -1.092 1.597 0.00 0.00 +0.100 C ATOM 20 C LIG 1 3.568 -2.361 2.434 0.00 0.00 +0.033 C BRANCH 19 27 ATOM 21 C LIG 1 6.729 1.209 -1.391 0.00 0.00 +0.045 C ATOM 22 C LIG 1 5.849 0.020 -1.125 0.00 0.00 -0.032 A ATOM 23 C LIG 1 5.781 -1.064 -2.011 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 6.708 -1.101 -3.469 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 4.948 -2.151 -1.739 0.00 0.00 +0.020 A ATOM 26 C LIG 1 4.176 -2.172 -0.576 0.00 0.00 +0.007 A ATOM 27 C LIG 1 4.232 -1.108 0.335 0.00 0.00 -0.027 A ATOM 28 C LIG 1 5.066 -0.015 0.043 0.00 0.00 +0.010 A ENDBRANCH 19 27 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 29 ATOM 29 C LIG 1 -3.204 2.139 2.574 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 -3.879 3.031 1.655 0.00 0.00 -0.295 N ATOM 31 C LIG 1 -3.270 3.946 0.820 0.00 0.00 +0.296 A ATOM 32 N LIG 1 -2.029 4.178 0.593 0.00 0.00 -0.250 NA ATOM 33 H LIG 1 -1.456 3.538 1.141 0.00 0.00 +0.191 HD ATOM 34 O LIG 1 -4.228 4.700 0.152 0.00 0.00 -0.431 OA ATOM 35 C LIG 1 -5.415 4.169 0.667 0.00 0.00 +0.217 A ATOM 36 C LIG 1 -5.230 3.198 1.552 0.00 0.00 +0.129 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 6