REMARK Name = BDB053485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.021 0.058 0.331 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.455 0.100 1.731 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.332 -0.147 2.333 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.629 1.085 1.960 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.020 1.181 0.015 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 0.488 2.453 0.387 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.030 2.783 -0.368 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.337 0.963 0.781 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.543 1.779 0.245 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.815 1.210 0.888 0.00 0.00 +0.216 C ATOM 11 N LIG 1 5.938 1.298 0.095 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.862 1.692 -0.833 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 4.832 0.720 2.013 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 7.239 0.820 0.528 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 C LIG 1 7.625 -0.575 -0.034 0.00 0.00 -0.004 C ATOM 16 C LIG 1 6.605 -1.642 0.404 0.00 0.00 +0.014 C ATOM 17 C LIG 1 7.669 -0.523 -1.573 0.00 0.00 +0.014 C BRANCH 15 18 ATOM 18 C LIG 1 9.024 -0.913 0.547 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 N LIG 1 9.563 -2.188 0.109 0.00 0.00 -0.315 N ATOM 20 H LIG 1 9.237 -3.028 0.569 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 10.495 -2.287 -0.898 0.00 0.00 +0.210 C ATOM 22 O LIG 1 10.930 -1.325 -1.522 0.00 0.00 -0.276 OA ATOM 23 C LIG 1 10.932 -3.695 -1.198 0.00 0.00 +0.109 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 24 C LIG 1 3.432 3.318 0.428 0.00 0.00 -0.005 C ATOM 25 C LIG 1 4.574 4.085 -0.251 0.00 0.00 +0.008 C ATOM 26 C LIG 1 3.322 3.759 1.891 0.00 0.00 +0.008 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 27 ATOM 27 C LIG 1 -1.222 0.047 -0.650 0.00 0.00 +0.025 C BRANCH 27 28 ATOM 28 C LIG 1 -2.379 1.070 -0.460 0.00 0.00 -0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -3.003 1.440 -1.847 0.00 0.00 -0.014 C ATOM 30 C LIG 1 -3.554 0.266 -2.660 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -4.052 2.552 -1.753 0.00 0.00 +0.007 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -3.401 0.726 0.663 0.00 0.00 +0.039 C BRANCH 32 37 ATOM 33 C LIG 1 -6.253 -1.773 0.137 0.00 0.00 +0.162 A ATOM 34 C LIG 1 -5.646 -2.977 0.544 0.00 0.00 +0.162 A ATOM 35 C LIG 1 -4.320 -2.964 0.985 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -3.596 -1.770 1.015 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -4.175 -0.569 0.595 0.00 0.00 -0.043 A ATOM 38 C LIG 1 -5.516 -0.582 0.178 0.00 0.00 +0.053 A BRANCH 34 39 ATOM 39 O LIG 1 -6.433 -4.101 0.482 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 -5.856 -5.330 0.896 0.00 0.00 +0.277 C ENDBRANCH 34 39 BRANCH 33 41 ATOM 41 O LIG 1 -7.562 -1.869 -0.264 0.00 0.00 -0.488 OA BRANCH 41 42 ATOM 42 C LIG 1 -8.231 -0.724 -0.789 0.00 0.00 +0.231 C BRANCH 42 43 ATOM 43 C LIG 1 -8.864 0.113 0.324 0.00 0.00 +0.069 C BRANCH 43 44 ATOM 44 C LIG 1 -9.984 -0.638 1.044 0.00 0.00 +0.163 C BRANCH 44 46 ATOM 45 C LIG 1 -11.998 0.219 0.111 0.00 0.00 +0.193 C ATOM 46 O LIG 1 -11.098 -0.878 0.183 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 32 37 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 22