REMARK Name = BDB020338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.412 1.662 -0.660 0.00 0.00 +0.408 C ATOM 2 N LIG 1 -2.080 1.307 -0.778 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -1.356 0.854 0.408 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -0.294 -0.218 0.102 0.00 0.00 +0.179 C ATOM 5 N LIG 1 0.664 0.273 -0.918 0.00 0.00 -0.286 N ATOM 6 C LIG 1 2.012 -0.050 -1.006 0.00 0.00 +0.233 C ATOM 7 O LIG 1 2.710 0.435 -1.907 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.126 1.175 -1.947 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -1.403 1.177 -2.069 0.00 0.00 +0.130 C ATOM 10 O LIG 1 -3.987 1.739 0.422 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.969 -1.539 -0.353 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -1.771 -2.144 0.589 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -1.973 -1.689 1.468 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -0.797 -2.029 -1.470 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -2.547 -3.314 0.250 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -3.099 -3.892 1.512 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -4.597 -3.337 2.133 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -4.507 -4.398 3.471 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -3.361 -5.162 3.449 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -2.548 -4.869 2.318 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 -4.002 1.909 -1.893 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 -9.579 3.060 -1.610 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -8.118 2.693 -1.684 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -7.681 1.344 -1.721 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -8.664 0.198 -1.702 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -6.294 1.080 -1.790 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 -5.699 -0.549 -1.882 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 -5.378 2.142 -1.800 0.00 0.00 +0.152 A ATOM 29 C LIG 1 -5.807 3.465 -1.779 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -7.172 3.736 -1.715 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 2.708 -0.955 0.053 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 1.892 -2.166 0.298 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 1.569 -2.518 -0.612 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 2.571 -3.257 1.004 0.00 0.00 +0.048 C ATOM 35 C LIG 1 1.490 -4.261 1.417 0.00 0.00 +0.023 C ATOM 36 C LIG 1 3.620 -3.961 0.140 0.00 0.00 +0.023 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 3.014 -0.157 1.337 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 3.907 1.077 1.134 0.00 0.00 +0.003 C BRANCH 38 39 ATOM 39 C LIG 1 5.339 0.729 0.715 0.00 0.00 +0.015 C BRANCH 39 40 ATOM 40 C LIG 1 6.197 1.994 0.587 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 7.565 1.617 0.235 0.00 0.00 -0.314 NA ATOM 42 H LIG 1 7.936 0.994 0.953 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 8.499 2.736 0.043 0.00 0.00 +0.047 C ATOM 44 C LIG 1 8.774 3.510 1.334 0.00 0.00 +0.023 C ATOM 45 C LIG 1 8.081 3.679 -1.087 0.00 0.00 +0.023 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 6 31 TORSDOF 14