REMARK Name = BDB000424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.622 -1.361 -0.964 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.264 -2.051 -1.920 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.300 -1.514 -2.787 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.208 -2.917 -2.201 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.090 -1.434 -1.498 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -2.332 -2.784 -1.928 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -2.217 -3.360 -1.151 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -3.147 -1.061 -0.447 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -4.456 -0.462 -1.023 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -5.227 0.210 0.124 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -6.152 1.143 -0.295 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -6.252 1.329 -1.285 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -5.051 -0.071 1.306 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -7.013 1.862 0.631 0.00 0.00 +0.121 C BRANCH 14 15 ATOM 15 C LIG 1 -8.434 1.272 0.754 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -8.396 -0.169 1.289 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -9.168 1.284 -0.596 0.00 0.00 +0.024 C BRANCH 15 18 ATOM 18 C LIG 1 -9.210 2.138 1.737 0.00 0.00 +0.312 C ATOM 19 O LIG 1 -9.745 1.780 2.773 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 -9.296 3.430 1.360 0.00 0.00 -0.480 OA ATOM 21 H LIG 1 -9.825 3.846 2.075 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 -5.425 -1.412 -1.784 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -5.061 -1.571 -3.262 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -5.614 -2.775 -1.116 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.149 0.089 -0.742 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 1.246 0.332 -0.088 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 1.338 -0.282 1.345 0.00 0.00 -0.014 C ATOM 28 C LIG 1 1.932 -1.690 1.425 0.00 0.00 +0.007 C ATOM 29 C LIG 1 2.114 0.636 2.301 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 2.406 -0.014 -1.055 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 6.072 0.595 -0.167 0.00 0.00 +0.162 A ATOM 32 C LIG 1 6.169 1.993 -0.258 0.00 0.00 +0.162 A ATOM 33 C LIG 1 5.030 2.730 -0.593 0.00 0.00 +0.049 A ATOM 34 C LIG 1 3.815 2.083 -0.843 0.00 0.00 +0.007 A ATOM 35 C LIG 1 3.714 0.688 -0.761 0.00 0.00 -0.043 A ATOM 36 C LIG 1 4.861 -0.050 -0.440 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 7.400 2.533 0.015 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 7.551 3.934 -0.160 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 7.220 -0.097 0.136 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 7.035 -1.179 1.051 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 8.374 -1.483 1.712 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 8.882 -0.299 2.534 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 11.243 -0.555 2.484 0.00 0.00 +0.193 C ATOM 44 O LIG 1 10.058 -0.653 3.264 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 22