REMARK Name = BDB031465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.288 0.582 -0.858 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.081 1.224 -1.184 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.891 0.632 -0.785 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.483 1.081 -1.028 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.322 0.202 -0.370 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.599 -0.959 0.146 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.771 2.041 -1.716 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.833 -0.567 -0.086 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.003 -1.219 0.220 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.988 -2.384 0.876 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.223 -0.651 -0.156 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.942 -2.240 -0.647 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.982 -2.245 -2.057 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.277 -3.413 -2.768 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.529 -4.597 -2.082 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.889 -6.033 -2.957 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.486 -4.624 -0.692 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.193 -3.456 0.019 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.207 0.361 -2.459 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.650 1.141 -1.263 0.00 0.00 +0.085 C ATOM 21 C LIG 1 4.662 2.643 -1.580 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.557 0.955 -0.170 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.152 1.365 0.614 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.919 -1.165 1.521 0.00 0.00 -0.342 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.787 -0.076 2.439 0.00 0.00 +0.149 C ATOM 26 C LIG 1 -1.915 -0.175 3.467 0.00 0.00 +0.191 C ATOM 27 O LIG 1 -1.449 -1.000 4.555 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -0.071 -1.302 4.320 0.00 0.00 +0.162 C ATOM 29 C LIG 1 0.425 -0.278 3.323 0.00 0.00 +0.062 C ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 30 ATOM 30 C LIG 1 -2.771 0.224 -0.498 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -3.406 1.463 0.103 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -3.697 1.437 1.431 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -4.265 2.547 1.967 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -4.551 3.694 1.246 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -5.265 5.058 2.002 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -4.242 3.712 -0.107 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -3.663 2.584 -0.687 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 7