REMARK Name = BDB004432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.565 -2.692 0.577 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.938 -1.681 0.833 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.241 -0.856 -0.037 0.00 0.00 -0.261 N ATOM 4 C LIG 1 -0.465 0.214 0.673 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -0.086 -0.042 2.117 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.433 0.645 3.272 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.080 0.189 4.491 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.926 -0.934 4.545 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.272 -1.621 3.380 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.756 -1.150 2.188 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.011 1.609 0.232 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.373 1.968 0.314 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.812 3.239 -0.070 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.896 4.171 -0.546 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.437 5.729 -1.035 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.454 3.848 -0.633 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.894 2.578 -0.244 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 -0.004 -1.213 -1.431 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 0.588 -0.267 -2.484 0.00 0.00 +0.054 C BRANCH 19 20 ATOM 20 C LIG 1 2.089 -0.062 -2.484 0.00 0.00 -0.046 A ATOM 21 C LIG 1 2.602 1.164 -2.941 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.978 1.400 -2.980 0.00 0.00 +0.033 A ATOM 23 C LIG 1 4.859 0.392 -2.575 0.00 0.00 +0.126 A ATOM 24 C LIG 1 4.370 -0.844 -2.141 0.00 0.00 +0.033 A ATOM 25 C LIG 1 2.990 -1.068 -2.107 0.00 0.00 +0.006 A BRANCH 23 26 ATOM 26 N LIG 1 6.306 0.633 -2.608 0.00 0.00 +0.056 N ATOM 27 O LIG 1 6.695 1.762 -2.941 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 7.055 -0.305 -2.300 0.00 0.00 -0.126 OA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 29 ATOM 29 O LIG 1 -1.873 0.091 0.436 0.00 0.00 -0.348 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.533 -1.050 0.980 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 C LIG 1 -3.954 -1.071 0.424 0.00 0.00 +0.030 C BRANCH 31 32 ATOM 32 C LIG 1 -4.750 -2.264 0.956 0.00 0.00 +0.030 C BRANCH 32 33 ATOM 33 C LIG 1 -6.155 -2.322 0.369 0.00 0.00 +0.156 C BRANCH 33 34 ATOM 34 O LIG 1 -6.903 -1.175 0.744 0.00 0.00 -0.395 OA ATOM 35 H LIG 1 -7.000 -1.190 1.712 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 11