REMARK Name = BDB052952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.506 -1.025 -0.348 0.00 0.00 +0.104 C ATOM 2 C LIG 1 -2.116 -1.497 -0.753 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -1.461 -0.908 -1.850 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -0.162 -1.292 -2.216 0.00 0.00 -0.022 A ATOM 5 C LIG 1 0.464 -2.317 -1.498 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.169 -2.905 -0.405 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.552 -0.612 -3.354 0.00 0.00 +0.195 C ATOM 8 O LIG 1 1.837 -0.136 -2.943 0.00 0.00 -0.373 OA ATOM 9 C LIG 1 1.903 1.270 -2.712 0.00 0.00 +0.185 C ATOM 10 C LIG 1 1.446 1.708 -1.303 0.00 0.00 +0.127 C ATOM 11 N LIG 1 1.198 3.172 -1.294 0.00 0.00 -0.304 N ATOM 12 H LIG 1 1.988 3.744 -1.581 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 0.027 3.834 -1.571 0.00 0.00 +0.245 C ATOM 14 O LIG 1 0.102 4.947 -2.085 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 -1.299 3.252 -1.248 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -2.390 3.618 -2.053 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -3.675 3.154 -1.754 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -3.863 2.260 -0.702 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -2.773 1.885 0.087 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -2.935 0.919 1.189 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -2.575 1.232 2.317 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 -1.504 2.422 -0.144 0.00 0.00 +0.026 A ATOM 23 C LIG 1 -1.445 -2.491 -0.027 0.00 0.00 +0.005 A ATOM 24 N LIG 1 -3.455 -0.325 0.929 0.00 0.00 -0.305 N ATOM 25 H LIG 1 -3.335 -0.938 1.733 0.00 0.00 +0.150 HD ENDROOT BRANCH 17 26 ATOM 26 N LIG 1 -4.807 3.440 -2.593 0.00 0.00 -0.211 N ATOM 27 C LIG 1 -4.979 2.534 -3.750 0.00 0.00 +0.157 C BRANCH 26 28 ATOM 28 S LIG 1 -5.113 5.097 -2.900 0.00 0.00 +0.042 S ATOM 29 O LIG 1 -4.654 5.884 -1.775 0.00 0.00 -0.155 OA ATOM 30 O LIG 1 -4.689 5.387 -4.253 0.00 0.00 -0.155 OA ATOM 31 C LIG 1 -6.891 5.118 -2.847 0.00 0.00 +0.218 C ENDBRANCH 26 28 ENDBRANCH 17 26 BRANCH 1 32 ATOM 32 C LIG 1 -4.558 -2.165 -0.402 0.00 0.00 +0.029 C BRANCH 32 33 ATOM 33 C LIG 1 -5.438 -2.412 0.834 0.00 0.00 +0.030 C BRANCH 33 34 ATOM 34 C LIG 1 -4.754 -3.239 1.924 0.00 0.00 +0.159 C BRANCH 34 36 ATOM 35 C LIG 1 -4.317 -1.918 3.846 0.00 0.00 +0.193 C ATOM 36 O LIG 1 -3.792 -2.466 2.638 0.00 0.00 -0.383 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 BRANCH 10 37 ATOM 37 C LIG 1 2.483 1.393 -0.188 0.00 0.00 +0.138 C BRANCH 37 38 ATOM 38 O LIG 1 2.103 2.118 0.989 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 1.766 2.983 0.689 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 2.584 -0.097 0.158 0.00 0.00 +0.046 C BRANCH 40 41 ATOM 41 C LIG 1 3.556 -0.443 1.318 0.00 0.00 +0.080 C BRANCH 41 42 ATOM 42 C LIG 1 3.991 -1.903 1.135 0.00 0.00 +0.216 C ATOM 43 N LIG 1 5.296 -2.253 1.339 0.00 0.00 -0.315 N ATOM 44 H LIG 1 5.436 -3.235 1.131 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 3.197 -2.800 0.845 0.00 0.00 -0.276 OA BRANCH 43 46 ATOM 46 C LIG 1 6.455 -1.381 1.273 0.00 0.00 +0.107 C BRANCH 46 47 ATOM 47 C LIG 1 7.772 -2.076 1.648 0.00 0.00 -0.000 C ATOM 48 C LIG 1 7.750 -2.592 3.087 0.00 0.00 +0.009 C ATOM 49 C LIG 1 8.130 -3.199 0.674 0.00 0.00 +0.009 C ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 50 ATOM 50 C LIG 1 2.994 -0.204 2.752 0.00 0.00 -0.005 C ATOM 51 C LIG 1 1.698 -0.962 3.065 0.00 0.00 +0.008 C ATOM 52 C LIG 1 4.027 -0.501 3.847 0.00 0.00 +0.008 C ENDBRANCH 41 50 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 10 37 TORSDOF 14