REMARK Name = BDB000333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.790 -2.442 -1.298 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.570 -2.574 -0.046 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -1.936 -4.058 0.173 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -2.758 -4.631 -0.894 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -2.581 -5.636 -0.931 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -2.483 -4.042 -2.217 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -1.151 -3.287 -2.370 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -0.540 -3.411 -3.433 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 2.503 0.336 -1.384 0.00 0.00 +0.121 A ATOM 10 C LIG 1 2.310 -0.570 -2.420 0.00 0.00 +0.047 A ATOM 11 C LIG 1 1.238 -1.477 -2.398 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.315 -1.506 -1.345 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.517 -0.560 -0.320 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.596 0.342 -0.333 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 3.587 1.154 -1.524 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 3.932 1.971 -0.405 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 5.201 2.751 -0.744 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 6.432 1.849 -0.837 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 6.734 1.237 0.418 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 7.486 2.058 1.316 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 9.735 0.874 1.256 0.00 0.00 +0.125 A ATOM 22 C LIG 1 8.962 2.020 1.011 0.00 0.00 +0.020 A ATOM 23 C LIG 1 9.591 3.152 0.462 0.00 0.00 +0.009 A ATOM 24 C LIG 1 10.958 3.137 0.174 0.00 0.00 +0.001 A ATOM 25 C LIG 1 11.714 1.990 0.425 0.00 0.00 +0.004 A ATOM 26 C LIG 1 11.105 0.861 0.975 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 9.146 -1.345 1.008 0.00 0.00 +0.277 C ATOM 28 O LIG 1 9.139 -0.201 1.862 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -2.803 -1.650 -0.005 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -3.273 -1.578 1.347 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.293 -0.695 1.585 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -5.260 -0.304 0.649 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -6.296 0.598 0.971 0.00 0.00 +0.036 A ATOM 34 N LIG 1 -7.282 0.965 0.053 0.00 0.00 -0.329 N ATOM 35 C LIG 1 -8.167 2.087 0.395 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -8.610 2.006 1.845 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -7.388 2.069 2.745 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -6.334 1.081 2.301 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -5.366 0.685 3.242 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -4.360 -0.208 2.887 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 41 C LIG 1 -7.190 0.646 -1.379 0.00 0.00 +0.116 C BRANCH 41 42 ATOM 42 C LIG 1 -7.809 -0.717 -1.668 0.00 0.00 +0.139 C BRANCH 42 43 ATOM 43 C LIG 1 -9.313 -0.635 -1.655 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -9.962 0.251 -2.197 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -9.909 -1.682 -1.038 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -9.288 -2.291 -0.589 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 16