REMARK Name = BDB013904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.641 0.729 0.491 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -1.264 0.171 0.820 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -1.134 -1.060 0.923 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.200 1.053 1.004 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.237 2.500 0.937 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.359 3.319 1.194 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.223 4.732 1.084 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.028 5.346 0.734 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.074 4.558 0.485 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.751 2.921 1.630 0.00 0.00 +0.039 C ATOM 11 C LIG 1 0.966 3.168 0.587 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -3.112 1.460 1.731 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.696 -0.245 -0.509 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.519 -0.397 0.182 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.163 -1.321 0.415 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.095 0.850 -0.903 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.443 -1.569 -0.794 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.907 -2.135 -2.109 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.715 -2.436 -1.141 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.892 -1.295 -0.786 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -7.076 -0.507 -1.412 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 1.094 0.389 1.229 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 1.935 -0.078 0.031 0.00 0.00 +0.020 A ATOM 24 C LIG 1 3.211 -0.685 0.320 0.00 0.00 -0.010 A ATOM 25 C LIG 1 4.031 -1.128 -0.748 0.00 0.00 -0.017 A ATOM 26 C LIG 1 5.285 -1.721 -0.503 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.760 -1.891 0.799 0.00 0.00 +0.021 A ATOM 28 C LIG 1 4.969 -1.470 1.864 0.00 0.00 +0.012 A ATOM 29 C LIG 1 3.591 -0.979 -2.064 0.00 0.00 +0.012 A ATOM 30 C LIG 1 2.356 -0.403 -2.345 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.722 -0.880 1.627 0.00 0.00 +0.009 A ATOM 32 C LIG 1 1.521 0.044 -1.318 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 7.069 -2.505 1.092 0.00 0.00 +0.183 A ATOM 34 N LIG 1 7.921 -2.853 0.117 0.00 0.00 -0.271 N ATOM 35 H LIG 1 7.851 -2.759 -0.878 0.00 0.00 +0.174 HD ATOM 36 C LIG 1 9.008 -3.363 0.717 0.00 0.00 +0.440 A ATOM 37 O LIG 1 10.004 -3.777 0.147 0.00 0.00 -0.221 OA ATOM 38 O LIG 1 8.811 -3.336 2.073 0.00 0.00 -0.295 OA ATOM 39 N LIG 1 7.519 -2.758 2.277 0.00 0.00 -0.054 NA ENDBRANCH 27 33 BRANCH 32 40 ATOM 40 O LIG 1 0.310 0.630 -1.565 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 -0.221 0.582 -2.883 0.00 0.00 +0.277 C ENDBRANCH 32 40 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7