REMARK Name = BDB033888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.241 0.312 -1.483 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.389 0.941 -1.914 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.520 1.020 -2.918 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.131 -0.172 -0.355 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.630 0.826 -1.150 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.424 -0.326 -1.804 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.329 -1.040 -1.080 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.791 -1.770 -1.605 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.276 -0.602 -3.000 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.725 -0.885 0.313 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -4.910 -2.264 0.932 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.103 -2.993 0.800 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.223 -4.268 1.357 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.152 -4.837 2.041 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.956 -4.135 2.168 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.833 -2.860 1.614 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -5.920 0.046 0.486 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -6.116 0.683 1.726 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -7.194 1.546 1.925 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.098 1.782 0.893 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.930 1.150 -0.336 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.851 0.285 -0.539 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.427 2.137 -1.192 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.356 2.936 0.118 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -2.325 4.070 0.145 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -0.849 3.682 0.061 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -0.448 2.765 1.121 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 0.572 2.716 1.136 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -0.735 1.815 0.873 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.901 0.260 -2.524 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 0.582 -0.757 -3.631 0.00 0.00 +0.018 C ATOM 32 C LIG 1 0.353 -2.204 -3.167 0.00 0.00 +0.006 C ATOM 33 C LIG 1 0.783 -3.091 -4.338 0.00 0.00 +0.000 C ATOM 34 C LIG 1 1.260 -2.148 -5.436 0.00 0.00 +0.000 C ATOM 35 C LIG 1 1.674 -0.888 -4.692 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 2.821 0.974 -1.162 0.00 0.00 +0.234 C ATOM 37 N LIG 1 2.140 -0.040 -1.810 0.00 0.00 -0.302 N ATOM 38 H LIG 1 2.202 -0.964 -1.399 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 2.546 2.165 -1.306 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 3.908 0.493 -0.187 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 6.171 1.482 -0.399 0.00 0.00 +0.213 C ATOM 42 N LIG 1 4.856 1.592 -0.012 0.00 0.00 -0.304 N ATOM 43 H LIG 1 4.460 2.520 0.101 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 6.664 0.440 -0.815 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 8.398 2.639 -0.643 0.00 0.00 +0.013 C ATOM 46 C LIG 1 6.941 2.779 -0.241 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 3.239 0.089 1.130 0.00 0.00 +0.094 C BRANCH 47 48 ATOM 48 C LIG 1 4.211 -0.481 2.119 0.00 0.00 +0.082 A ATOM 49 S LIG 1 4.805 -2.079 1.935 0.00 0.00 -0.071 S ATOM 50 C LIG 1 5.752 -1.901 3.369 0.00 0.00 +0.057 A ATOM 51 C LIG 1 5.522 -0.626 3.894 0.00 0.00 +0.080 A ATOM 52 C LIG 1 6.183 -0.244 5.081 0.00 0.00 +0.029 A ATOM 53 C LIG 1 7.058 -1.133 5.713 0.00 0.00 +0.004 A ATOM 54 C LIG 1 7.277 -2.397 5.178 0.00 0.00 +0.021 A ATOM 55 C LIG 1 6.629 -2.798 4.003 0.00 0.00 +0.057 A ATOM 56 CL LIG 1 6.927 -4.378 3.382 0.00 0.00 -0.082 Cl ATOM 57 N LIG 1 4.640 0.166 3.179 0.00 0.00 -0.244 NA ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18