REMARK Name = BDB050986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.872 -1.698 -1.166 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.055 -0.540 -1.896 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.244 -0.206 -2.413 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.755 -2.196 -0.475 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.184 0.373 -1.670 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 -1.943 1.244 -0.410 0.00 0.00 +0.060 C BRANCH 6 7 ATOM 7 C LIG 1 -3.125 1.311 0.532 0.00 0.00 -0.045 A ATOM 8 C LIG 1 -3.405 0.238 1.395 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -4.497 0.268 2.280 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -5.305 1.416 2.287 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -5.038 2.490 1.435 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.955 2.437 0.560 0.00 0.00 +0.004 A BRANCH 9 13 ATOM 13 C LIG 1 -4.792 -0.877 3.162 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -4.864 -2.185 2.648 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -5.154 -3.273 3.476 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.376 -3.073 4.836 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.305 -1.787 5.368 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.016 -0.699 4.538 0.00 0.00 +0.008 A ENDBRANCH 9 13 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 19 ATOM 19 C LIG 1 -2.561 1.172 -2.951 0.00 0.00 +0.163 C BRANCH 19 20 ATOM 20 O LIG 1 -3.457 2.247 -2.661 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 -3.589 2.688 -3.525 0.00 0.00 +0.210 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -1.412 1.689 -3.861 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 -2.011 2.410 -4.949 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 -1.304 2.587 -5.596 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -0.281 2.519 -3.225 0.00 0.00 +0.037 C BRANCH 25 26 ATOM 26 C LIG 1 -0.330 4.060 -3.316 0.00 0.00 -0.015 C ATOM 27 C LIG 1 -1.524 4.699 -2.615 0.00 0.00 +0.007 C ATOM 28 C LIG 1 0.966 4.637 -2.728 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 5 19 ENDBRANCH 2 5 BRANCH 1 29 ATOM 29 C LIG 1 0.499 -2.376 -1.392 0.00 0.00 +0.169 C BRANCH 29 30 ATOM 30 N LIG 1 1.596 -1.421 -1.188 0.00 0.00 -0.302 N ATOM 31 H LIG 1 2.072 -1.419 -0.290 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 2.092 -0.587 -2.159 0.00 0.00 +0.231 C ATOM 33 O LIG 1 1.494 -0.392 -3.214 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 3.362 0.164 -1.761 0.00 0.00 +0.201 C BRANCH 34 35 ATOM 35 N LIG 1 4.023 -0.489 -0.635 0.00 0.00 -0.291 N ATOM 36 H LIG 1 4.297 -1.448 -0.800 0.00 0.00 +0.151 HD ATOM 37 C LIG 1 4.904 0.226 0.133 0.00 0.00 +0.303 C ATOM 38 N LIG 1 5.451 -0.480 1.196 0.00 0.00 -0.285 N ATOM 39 C LIG 1 4.985 -1.805 1.621 0.00 0.00 +0.117 C ATOM 40 C LIG 1 5.727 -2.353 2.830 0.00 0.00 +0.093 C ATOM 41 C LIG 1 5.711 -1.329 3.939 0.00 0.00 +0.136 C ATOM 42 O LIG 1 5.620 -1.666 5.120 0.00 0.00 -0.297 OA ATOM 43 C LIG 1 5.825 0.126 3.552 0.00 0.00 +0.093 C ATOM 44 C LIG 1 6.330 0.238 2.122 0.00 0.00 +0.117 C ATOM 45 O LIG 1 5.151 1.405 -0.097 0.00 0.00 -0.253 OA ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 46 ATOM 46 C LIG 1 0.640 -3.584 -0.450 0.00 0.00 +0.100 C BRANCH 46 48 ATOM 47 C LIG 1 2.197 -5.159 -2.133 0.00 0.00 +0.084 C ATOM 48 S LIG 1 2.304 -4.370 -0.506 0.00 0.00 -0.162 S ENDBRANCH 46 48 ENDBRANCH 29 46 ENDBRANCH 1 29 TORSDOF 16