REMARK Name = BDB036332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.721 -0.617 -1.649 0.00 0.00 -0.017 A ATOM 2 C LIG 1 2.118 -1.620 -2.566 0.00 0.00 +0.024 A ATOM 3 C LIG 1 1.643 -2.933 -2.472 0.00 0.00 -0.010 A ATOM 4 C LIG 1 2.183 -3.769 -3.508 0.00 0.00 +0.016 A ATOM 5 C LIG 1 3.033 -3.098 -4.351 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.738 -3.260 -1.429 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.310 -2.297 -0.507 0.00 0.00 -0.039 A ATOM 8 S LIG 1 3.195 -1.462 -3.913 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.821 -1.001 -0.632 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.209 0.815 -1.679 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 5.082 2.859 -1.744 0.00 0.00 +0.191 C ATOM 12 O LIG 1 5.302 3.471 -0.463 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.791 2.632 0.493 0.00 0.00 +0.242 A ATOM 14 C LIG 1 4.962 1.754 1.165 0.00 0.00 +0.168 A ATOM 15 C LIG 1 5.483 0.946 2.176 0.00 0.00 +0.055 A ATOM 16 C LIG 1 6.832 1.065 2.474 0.00 0.00 +0.061 A ATOM 17 C LIG 1 7.599 1.974 1.752 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 7.544 0.090 3.701 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 3.304 1.631 0.638 0.00 0.00 +0.066 S ATOM 20 O LIG 1 2.738 2.960 0.547 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 2.654 0.622 1.449 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 3.473 0.998 -0.926 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 7.108 2.761 0.763 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 4.656 1.369 -1.756 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 4.535 5.166 -2.691 0.00 0.00 +0.007 C ATOM 26 C LIG 1 4.070 3.723 -2.519 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -0.660 -2.595 0.641 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -1.923 -1.709 0.598 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -2.876 -1.713 -0.461 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -2.768 -2.594 -1.670 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -3.967 -0.816 -0.355 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -5.009 -0.590 -1.223 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -5.779 0.363 -0.714 0.00 0.00 -0.064 NA ATOM 34 N LIG 1 -5.256 0.712 0.472 0.00 0.00 -0.241 N ATOM 35 C LIG 1 -4.098 0.026 0.741 0.00 0.00 +0.089 A ATOM 36 C LIG 1 -3.186 0.053 1.793 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -2.104 -0.827 1.694 0.00 0.00 +0.007 A BRANCH 34 38 ATOM 38 C LIG 1 -5.886 1.745 1.257 0.00 0.00 +0.180 C BRANCH 38 39 ATOM 39 C LIG 1 -7.058 1.281 2.148 0.00 0.00 +0.080 C ATOM 40 C LIG 1 -8.243 0.764 1.327 0.00 0.00 +0.043 C ATOM 41 C LIG 1 -6.636 0.229 3.178 0.00 0.00 +0.043 C BRANCH 39 42 ATOM 42 O LIG 1 -7.539 2.428 2.872 0.00 0.00 -0.387 OA ATOM 43 H LIG 1 -6.872 2.686 3.533 0.00 0.00 +0.210 HD ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 -0.983 -4.082 0.876 0.00 0.00 +0.133 C BRANCH 44 45 ATOM 45 C LIG 1 -1.783 -4.325 2.124 0.00 0.00 +0.306 C ATOM 46 O LIG 1 -2.782 -5.023 2.204 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -1.259 -3.761 3.229 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -1.871 -4.042 3.943 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 7 27 TORSDOF 11