REMARK Name = BDB050089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.742 0.885 -0.581 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.123 2.157 -1.318 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.654 2.398 -1.315 0.00 0.00 +0.074 C ATOM 4 N LIG 1 -4.333 1.144 -1.732 0.00 0.00 -0.304 NA ATOM 5 H LIG 1 -3.875 0.769 -2.563 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -4.162 0.172 -0.616 0.00 0.00 +0.105 C ATOM 7 C LIG 1 -4.992 0.634 0.623 0.00 0.00 +0.132 C ATOM 8 N LIG 1 -5.214 2.116 0.668 0.00 0.00 -0.178 NA ATOM 9 C LIG 1 -4.122 2.928 0.073 0.00 0.00 +0.128 C ATOM 10 C LIG 1 -2.693 -0.033 -0.289 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 2.382 0.575 0.568 0.00 0.00 +0.121 A ATOM 12 C LIG 1 1.376 0.508 1.530 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.032 0.605 1.151 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -0.325 0.760 -0.194 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.688 0.824 -1.156 0.00 0.00 +0.012 A ATOM 16 C LIG 1 2.030 0.723 -0.775 0.00 0.00 +0.046 A BRANCH 11 17 ATOM 17 O LIG 1 3.729 0.502 0.808 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 4.132 0.572 2.178 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 5.652 0.667 2.241 0.00 0.00 +0.069 C BRANCH 19 20 ATOM 20 C LIG 1 6.327 -0.625 1.787 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 O LIG 1 7.729 -0.538 2.037 0.00 0.00 -0.375 OA BRANCH 21 22 ATOM 22 C LIG 1 8.470 -0.084 0.898 0.00 0.00 +0.198 C BRANCH 22 24 ATOM 23 C LIG 1 11.001 0.000 0.616 0.00 0.00 +0.125 A ATOM 24 C LIG 1 9.850 0.344 1.346 0.00 0.00 +0.020 A ATOM 25 C LIG 1 9.981 1.143 2.501 0.00 0.00 +0.009 A ATOM 26 C LIG 1 11.233 1.556 2.949 0.00 0.00 +0.001 A ATOM 27 C LIG 1 12.368 1.198 2.231 0.00 0.00 +0.004 A ATOM 28 C LIG 1 12.256 0.428 1.069 0.00 0.00 +0.046 A BRANCH 23 30 ATOM 29 C LIG 1 11.958 -1.238 -1.191 0.00 0.00 +0.277 C ATOM 30 O LIG 1 10.803 -0.754 -0.517 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 1 14 BRANCH 10 31 ATOM 31 C LIG 1 -2.402 -1.313 0.418 0.00 0.00 +0.244 C ATOM 32 N LIG 1 -1.678 -2.290 -0.250 0.00 0.00 -0.296 N ATOM 33 C LIG 1 -1.253 -2.228 -1.646 0.00 0.00 +0.132 C ATOM 34 O LIG 1 -2.839 -1.451 1.560 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 -1.299 -3.494 0.496 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 C LIG 1 -2.055 -4.725 0.043 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -1.425 -5.866 -0.481 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 0.294 -5.978 -0.652 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -2.179 -6.976 -0.883 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -3.569 -6.964 -0.760 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.208 -5.842 -0.233 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.459 -4.737 0.177 0.00 0.00 +0.006 A ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 10 31 BRANCH 8 43 ATOM 43 S LIG 1 -6.804 2.681 0.544 0.00 0.00 +0.036 S ATOM 44 O LIG 1 -7.620 1.817 1.376 0.00 0.00 -0.158 OA ATOM 45 O LIG 1 -6.757 4.113 0.776 0.00 0.00 -0.158 OA BRANCH 43 46 ATOM 46 C LIG 1 -7.215 2.387 -1.185 0.00 0.00 +0.220 C BRANCH 46 47 ATOM 47 C LIG 1 -8.644 2.793 -1.438 0.00 0.00 -0.025 A ATOM 48 C LIG 1 -8.976 4.135 -1.676 0.00 0.00 +0.005 A ATOM 49 C LIG 1 -10.300 4.506 -1.903 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -11.308 3.543 -1.897 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -10.990 2.207 -1.663 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -9.666 1.833 -1.429 0.00 0.00 +0.005 A ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 8 43 TORSDOF 15