REMARK Name = BDB041366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.619 0.198 -2.555 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.131 -0.380 -3.737 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.223 -0.230 -4.124 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.078 0.506 -3.297 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -2.683 0.526 -3.946 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -2.242 -0.409 -5.297 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.619 1.117 -2.103 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.912 -0.747 -5.274 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.747 0.964 -1.780 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.075 -0.034 -2.143 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 2.270 -2.655 -0.897 0.00 0.00 +0.046 C ATOM 12 C LIG 1 2.807 -1.528 -0.057 0.00 0.00 -0.017 A ATOM 13 C LIG 1 2.889 -1.670 1.347 0.00 0.00 +0.116 A ATOM 14 N LIG 1 2.543 -2.728 2.152 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 2.795 -2.396 3.410 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 3.294 -1.149 3.403 0.00 0.00 -0.247 N ATOM 17 C LIG 1 3.678 -0.526 4.642 0.00 0.00 +0.175 C ATOM 18 C LIG 1 3.372 -0.636 2.136 0.00 0.00 +0.089 A ATOM 19 C LIG 1 3.800 0.582 1.615 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.706 0.736 0.228 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.221 -0.282 -0.625 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 3.936 1.089 -2.750 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 5.397 0.759 -2.647 0.00 0.00 +0.306 C ATOM 24 O LIG 1 5.936 -0.270 -3.017 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 6.121 1.757 -2.106 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 7.040 1.415 -2.118 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.518 1.862 -1.134 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.306 0.975 -0.261 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -1.444 0.129 0.582 0.00 0.00 +0.133 C ATOM 30 C LIG 1 -2.191 -0.616 1.663 0.00 0.00 +0.124 C ATOM 31 C LIG 1 -1.381 -1.499 2.588 0.00 0.00 +0.053 C ATOM 32 C LIG 1 -2.025 -0.258 3.126 0.00 0.00 +0.053 C ATOM 33 O LIG 1 -3.446 -1.196 1.257 0.00 0.00 -0.483 OA ATOM 34 C LIG 1 -4.520 -0.345 1.292 0.00 0.00 +0.144 A ATOM 35 C LIG 1 -4.495 1.021 0.991 0.00 0.00 +0.101 A ATOM 36 N LIG 1 -5.617 1.797 1.085 0.00 0.00 -0.213 NA ATOM 37 C LIG 1 -6.755 1.177 1.433 0.00 0.00 +0.213 A ATOM 38 C LIG 1 -6.885 -0.163 1.713 0.00 0.00 +0.070 A ATOM 39 C LIG 1 -5.736 -0.938 1.638 0.00 0.00 +0.053 A ATOM 40 C LIG 1 -3.242 1.762 0.560 0.00 0.00 +0.144 C BRANCH 37 41 ATOM 41 O LIG 1 -7.832 1.999 1.492 0.00 0.00 -0.492 OA ATOM 42 H LIG 1 -7.412 2.836 1.224 0.00 0.00 +0.294 HD ENDBRANCH 37 41 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 8