REMARK Name = BDB036373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.614 0.550 0.793 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.359 0.961 0.292 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.845 0.726 0.984 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.764 0.052 2.198 0.00 0.00 -0.040 A ATOM 5 C LIG 1 1.864 -0.313 3.149 0.00 0.00 +0.036 C ATOM 6 C LIG 1 1.174 -1.358 4.036 0.00 0.00 +0.009 C ATOM 7 C LIG 1 -0.315 -1.001 4.054 0.00 0.00 +0.036 C ATOM 8 C LIG 1 -0.473 -0.348 2.717 0.00 0.00 -0.044 A ATOM 9 C LIG 1 -1.656 -0.101 2.039 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.928 0.791 0.049 0.00 0.00 +0.060 C BRANCH 10 11 ATOM 11 C LIG 1 -3.684 -0.504 -0.311 0.00 0.00 -0.033 A ATOM 12 C LIG 1 -3.131 -1.572 -1.073 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -1.712 -1.579 -1.572 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -3.965 -2.690 -1.328 0.00 0.00 +0.117 A ATOM 15 N LIG 1 -3.687 -3.845 -2.017 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -4.769 -4.609 -2.005 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -5.718 -3.953 -1.317 0.00 0.00 -0.246 N ATOM 18 C LIG 1 -7.009 -4.567 -1.145 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -5.276 -2.737 -0.865 0.00 0.00 +0.107 A ATOM 20 C LIG 1 -5.836 -1.698 -0.130 0.00 0.00 +0.068 A ATOM 21 CL LIG 1 -7.450 -1.718 0.453 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 -5.024 -0.591 0.134 0.00 0.00 +0.026 A ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -2.905 1.729 -1.171 0.00 0.00 +0.133 C BRANCH 23 24 ATOM 24 C LIG 1 -2.613 3.154 -0.777 0.00 0.00 +0.308 C ATOM 25 O LIG 1 -1.587 3.752 -1.073 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 -3.658 3.678 -0.077 0.00 0.00 -0.465 OA BRANCH 26 28 ATOM 27 C LIG 1 -3.964 5.988 -0.734 0.00 0.00 +0.048 C ATOM 28 C LIG 1 -3.501 5.038 0.354 0.00 0.00 +0.229 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 1 10 BRANCH 3 29 ATOM 29 C LIG 1 2.151 1.210 0.405 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 N LIG 1 3.067 0.105 0.006 0.00 0.00 -0.169 NA ATOM 31 S LIG 1 2.789 -0.557 -1.546 0.00 0.00 +0.066 S ATOM 32 O LIG 1 1.484 -0.139 -2.015 0.00 0.00 -0.153 OA ATOM 33 O LIG 1 3.148 -1.956 -1.543 0.00 0.00 -0.153 OA ATOM 34 C LIG 1 3.977 0.304 -2.500 0.00 0.00 +0.168 A ATOM 35 C LIG 1 5.313 0.052 -2.248 0.00 0.00 +0.242 A ATOM 36 N LIG 1 6.315 0.704 -2.876 0.00 0.00 -0.218 NA ATOM 37 C LIG 1 5.951 1.625 -3.803 0.00 0.00 +0.134 A ATOM 38 C LIG 1 4.632 1.928 -4.120 0.00 0.00 +0.061 A ATOM 39 CL LIG 1 4.262 3.117 -5.299 0.00 0.00 -0.082 Cl ATOM 40 O LIG 1 5.708 -0.928 -1.389 0.00 0.00 -0.470 OA ATOM 41 C LIG 1 5.570 -0.622 0.006 0.00 0.00 +0.191 C ATOM 42 C LIG 1 3.617 1.257 -3.450 0.00 0.00 +0.055 A ATOM 43 C LIG 1 4.480 0.393 0.418 0.00 0.00 +0.154 C BRANCH 41 44 ATOM 44 C LIG 1 5.431 -1.933 0.802 0.00 0.00 +0.042 C ATOM 45 C LIG 1 6.564 -2.912 0.525 0.00 0.00 +0.007 C ENDBRANCH 41 44 ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 9