REMARK Name = BDB043951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.294 -0.424 -1.861 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.767 -0.713 -1.722 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.669 0.075 -1.961 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.764 1.089 -1.967 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.674 -1.939 -1.603 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.122 0.024 -1.665 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -5.169 -0.982 -1.501 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.908 -1.839 -1.021 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -6.460 -0.780 -1.924 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -6.814 0.254 -2.477 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.390 -1.955 -1.640 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -8.844 -1.587 -1.932 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -6.977 -3.180 -2.458 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.180 1.116 -0.584 0.00 0.00 +0.067 C BRANCH 14 18 ATOM 15 C LIG 1 -3.223 -0.282 3.401 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -2.261 0.380 2.639 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -2.576 0.843 1.357 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -3.852 0.641 0.814 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -4.817 -0.012 1.589 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.501 -0.468 2.869 0.00 0.00 +0.046 A BRANCH 15 22 ATOM 21 C LIG 1 -1.764 -0.611 5.248 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -3.048 -0.784 4.662 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 14 18 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.534 0.702 -1.218 0.00 0.00 +0.234 C ATOM 24 N LIG 1 1.779 0.322 -0.765 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.020 -0.663 -0.774 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.101 1.849 -1.121 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.658 1.253 -0.040 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 2.189 1.425 1.436 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 O LIG 1 2.842 2.537 2.062 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 2.345 2.699 2.887 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.282 0.184 2.350 0.00 0.00 +0.169 C BRANCH 31 32 ATOM 32 O LIG 1 1.393 0.422 3.469 0.00 0.00 -0.387 OA ATOM 33 H LIG 1 1.582 -0.300 4.101 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 3.668 -0.100 2.952 0.00 0.00 +0.215 C BRANCH 34 35 ATOM 35 N LIG 1 3.537 -1.257 3.857 0.00 0.00 -0.107 NA ATOM 36 N LIG 1 4.596 -1.620 4.408 0.00 0.00 -0.167 NA ATOM 37 N LIG 1 5.565 -1.950 4.911 0.00 0.00 +0.068 NA ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 4.119 0.835 -0.291 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 5.218 1.770 0.252 0.00 0.00 -0.009 C ATOM 40 C LIG 1 6.599 1.135 0.011 0.00 0.00 +0.003 C ATOM 41 C LIG 1 7.732 2.030 0.507 0.00 0.00 +0.000 C ATOM 42 C LIG 1 7.665 3.416 -0.124 0.00 0.00 +0.000 C ATOM 43 C LIG 1 6.301 4.065 0.098 0.00 0.00 +0.000 C ATOM 44 C LIG 1 5.159 3.169 -0.382 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 0.283 -0.809 -3.233 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 0.277 -2.278 -3.504 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -0.772 -3.118 -3.215 0.00 0.00 -0.348 N ATOM 48 H LIG 1 -1.641 -2.866 -2.751 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -0.418 -4.376 -3.610 0.00 0.00 +0.196 A ATOM 50 N LIG 1 0.788 -4.398 -4.129 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 1.222 -3.099 -4.081 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19