REMARK Name = BDB050575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.238 0.022 -0.744 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.075 -0.790 -2.051 0.00 0.00 +0.021 C ATOM 3 C LIG 1 0.212 -2.054 -1.898 0.00 0.00 +0.021 C ATOM 4 C LIG 1 0.222 -2.887 -3.187 0.00 0.00 +0.081 C ATOM 5 N LIG 1 0.274 -2.101 -4.423 0.00 0.00 -0.316 NA ATOM 6 H LIG 1 1.246 -2.026 -4.725 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.266 -0.757 -4.236 0.00 0.00 +0.081 C ATOM 8 C LIG 1 0.574 0.053 -3.243 0.00 0.00 +0.021 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -0.076 0.194 0.047 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -0.846 1.284 -0.297 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -0.655 1.733 -1.185 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -0.424 -0.614 0.911 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.231 1.358 0.160 0.00 0.00 +0.159 C BRANCH 13 14 ATOM 14 C LIG 1 -3.041 0.508 -0.839 0.00 0.00 +0.234 C ATOM 15 N LIG 1 -3.871 -0.421 -0.256 0.00 0.00 -0.307 N ATOM 16 H LIG 1 -3.730 -0.642 0.725 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -2.931 0.648 -2.056 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 -4.612 -1.389 -1.055 0.00 0.00 +0.110 C ATOM 19 C LIG 1 -4.979 -2.571 -0.196 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -6.287 -2.739 0.270 0.00 0.00 +0.125 A ATOM 21 C LIG 1 -6.615 -3.837 1.067 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -5.636 -4.765 1.420 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.327 -4.601 0.971 0.00 0.00 +0.001 A ATOM 24 O LIG 1 -7.319 -1.892 -0.031 0.00 0.00 -0.492 OA ATOM 25 C LIG 1 -6.932 -0.633 -0.589 0.00 0.00 +0.231 C ATOM 26 C LIG 1 -3.998 -3.509 0.167 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -5.871 -0.776 -1.667 0.00 0.00 +0.068 C ENDBRANCH 15 18 ENDBRANCH 13 14 BRANCH 13 28 ATOM 28 C LIG 1 -2.728 2.807 0.153 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -4.089 2.955 0.844 0.00 0.00 +0.003 C BRANCH 29 30 ATOM 30 C LIG 1 -4.554 4.414 0.842 0.00 0.00 +0.015 C BRANCH 30 31 ATOM 31 C LIG 1 -5.949 4.607 1.440 0.00 0.00 +0.077 C BRANCH 31 32 ATOM 32 N LIG 1 -6.002 4.319 2.868 0.00 0.00 -0.330 NA ATOM 33 H LIG 1 -5.783 3.341 3.044 0.00 0.00 +0.118 HD ATOM 34 H LIG 1 -5.296 4.868 3.358 0.00 0.00 +0.118 HD ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 13 28 ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 1 36 ATOM 35 C LIG 1 3.523 -0.534 0.056 0.00 0.00 +0.234 C ATOM 36 N LIG 1 2.157 -0.665 0.165 0.00 0.00 -0.302 N ATOM 37 H LIG 1 1.751 -1.396 0.742 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 4.047 0.265 -0.718 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 4.327 -1.436 1.016 0.00 0.00 +0.165 C BRANCH 39 41 ATOM 40 C LIG 1 6.068 -2.348 -0.461 0.00 0.00 +0.213 C ATOM 41 N LIG 1 5.718 -1.509 0.575 0.00 0.00 -0.304 N ATOM 42 H LIG 1 6.255 -0.650 0.685 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 5.311 -3.204 -0.906 0.00 0.00 -0.276 OA BRANCH 40 45 ATOM 44 C LIG 1 7.792 -2.937 -2.198 0.00 0.00 +0.013 C ATOM 45 C LIG 1 7.481 -2.119 -0.958 0.00 0.00 +0.092 C ENDBRANCH 40 45 ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 4.195 -0.951 2.463 0.00 0.00 +0.094 C BRANCH 46 47 ATOM 47 C LIG 1 4.711 0.445 2.659 0.00 0.00 +0.082 A ATOM 48 S LIG 1 3.657 1.698 3.174 0.00 0.00 -0.072 S ATOM 49 C LIG 1 4.978 2.803 3.190 0.00 0.00 +0.041 A ATOM 50 C LIG 1 6.131 2.137 2.771 0.00 0.00 +0.079 A ATOM 51 C LIG 1 7.346 2.853 2.709 0.00 0.00 +0.030 A ATOM 52 C LIG 1 7.374 4.205 3.073 0.00 0.00 +0.022 A ATOM 53 C LIG 1 6.211 4.841 3.492 0.00 0.00 +0.042 A ATOM 54 CL LIG 1 6.271 6.501 3.947 0.00 0.00 -0.084 Cl ATOM 55 C LIG 1 4.992 4.161 3.552 0.00 0.00 +0.037 A ATOM 56 N LIG 1 5.963 0.797 2.463 0.00 0.00 -0.244 NA ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 35 39 ENDBRANCH 1 36 TORSDOF 16