REMARK Name = BDB012046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.393 1.874 1.353 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.416 1.694 0.441 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.661 0.573 0.549 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -0.820 -0.391 1.546 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -1.835 -0.168 2.478 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -2.631 0.975 2.382 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.013 -1.591 1.638 0.00 0.00 +0.084 A ATOM 8 N LIG 1 0.992 -1.782 2.603 0.00 0.00 -0.299 N ATOM 9 C LIG 1 1.628 -2.983 2.306 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.684 -3.399 3.166 0.00 0.00 +0.050 A ATOM 11 C LIG 1 3.050 -2.635 4.217 0.00 0.00 -0.046 A ATOM 12 C LIG 1 2.369 -1.370 4.486 0.00 0.00 +0.021 A ATOM 13 C LIG 1 4.152 -3.023 5.155 0.00 0.00 +0.044 C ATOM 14 N LIG 1 1.133 -3.541 1.225 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 1.367 -0.976 3.681 0.00 0.00 +0.093 A ATOM 16 C LIG 1 0.113 -2.710 0.818 0.00 0.00 +0.103 A BRANCH 16 17 ATOM 17 C LIG 1 -0.651 -2.981 -0.386 0.00 0.00 +0.064 A ATOM 18 C LIG 1 -2.046 -2.950 -0.453 0.00 0.00 +0.224 A ATOM 19 N LIG 1 -2.748 -3.178 -1.593 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -2.039 -3.463 -2.706 0.00 0.00 +0.114 A ATOM 21 C LIG 1 -0.658 -3.541 -2.740 0.00 0.00 +0.021 A ATOM 22 C LIG 1 0.040 -3.303 -1.560 0.00 0.00 +0.017 A BRANCH 18 23 ATOM 23 O LIG 1 -2.752 -2.717 0.712 0.00 0.00 -0.479 OA ATOM 24 C LIG 1 -4.159 -2.620 0.516 0.00 0.00 +0.279 C ENDBRANCH 18 23 ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 26 ATOM 25 C LIG 1 -4.190 3.532 1.861 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -3.117 3.049 1.147 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -2.789 3.550 0.332 0.00 0.00 +0.156 HD ATOM 28 O LIG 1 -4.724 2.955 2.807 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -4.737 4.882 1.311 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -3.657 5.960 1.210 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -5.622 5.921 3.372 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -5.930 5.320 2.079 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -6.491 4.481 2.257 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 3 34 ATOM 34 C LIG 1 0.349 0.468 -0.458 0.00 0.00 -0.040 C ATOM 35 C LIG 1 1.205 0.318 -1.287 0.00 0.00 -0.059 C BRANCH 35 36 ATOM 36 C LIG 1 2.226 0.074 -2.257 0.00 0.00 +0.026 A ATOM 37 C LIG 1 2.223 0.765 -3.469 0.00 0.00 +0.025 A ATOM 38 C LIG 1 3.215 0.523 -4.436 0.00 0.00 -0.014 A ATOM 39 C LIG 1 4.228 -0.430 -4.184 0.00 0.00 +0.003 A ATOM 40 C LIG 1 5.194 -0.627 -5.198 0.00 0.00 +0.046 A ATOM 41 N LIG 1 5.185 0.047 -6.377 0.00 0.00 -0.260 NA ATOM 42 C LIG 1 4.202 0.946 -6.574 0.00 0.00 +0.111 A ATOM 43 C LIG 1 6.315 -1.615 -5.037 0.00 0.00 +0.066 C ATOM 44 C LIG 1 4.209 -1.117 -2.948 0.00 0.00 +0.011 A ATOM 45 C LIG 1 3.210 1.215 -5.650 0.00 0.00 +0.028 A ATOM 46 C LIG 1 3.218 -0.867 -1.996 0.00 0.00 +0.017 A ENDBRANCH 35 36 ENDBRANCH 3 34 TORSDOF 8