REMARK Name = BDB051133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.533 -0.393 1.894 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.831 -0.542 1.212 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.990 -0.830 2.170 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.446 -0.190 0.821 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.670 0.322 -0.277 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.003 -0.244 0.379 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.419 1.252 0.556 0.00 0.00 +0.137 C BRANCH 7 8 ATOM 8 O LIG 1 -1.270 2.110 0.394 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -0.716 1.703 -0.311 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.477 1.713 -0.462 0.00 0.00 +0.064 C BRANCH 10 11 ATOM 11 C LIG 1 -4.015 3.117 -0.135 0.00 0.00 +0.120 C BRANCH 11 13 ATOM 12 C LIG 1 -4.297 3.833 -2.578 0.00 0.00 +0.010 C ATOM 13 C LIG 1 -4.971 3.686 -1.212 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -5.531 5.047 -0.776 0.00 0.00 +0.010 C ENDBRANCH 11 13 BRANCH 11 15 ATOM 15 O LIG 1 -4.709 3.030 1.116 0.00 0.00 -0.391 OA ATOM 16 H LIG 1 -5.589 2.650 0.949 0.00 0.00 +0.210 HD ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.148 -1.218 0.719 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -2.789 -2.712 0.553 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -2.346 -3.048 -0.885 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -2.567 -4.512 -1.275 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -2.522 -5.437 -0.069 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.603 -5.085 0.953 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.970 -3.599 0.971 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.845 -0.362 1.253 0.00 0.00 -0.298 N ATOM 25 H LIG 1 3.053 0.499 0.760 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.413 -1.512 0.768 0.00 0.00 +0.261 C ATOM 27 O LIG 1 2.960 -2.633 0.989 0.00 0.00 -0.269 OA BRANCH 26 28 ATOM 28 C LIG 1 4.612 -1.343 -0.127 0.00 0.00 +0.105 A ATOM 29 N LIG 1 4.935 -2.429 -0.910 0.00 0.00 -0.318 N ATOM 30 H LIG 1 4.355 -3.259 -0.827 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 5.998 -2.491 -1.777 0.00 0.00 +0.257 A ATOM 32 O LIG 1 6.237 -3.489 -2.446 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 6.847 -1.275 -1.857 0.00 0.00 +0.046 A ATOM 34 C LIG 1 6.526 -0.171 -1.053 0.00 0.00 -0.011 A ATOM 35 C LIG 1 7.322 0.977 -1.123 0.00 0.00 +0.009 A ATOM 36 C LIG 1 8.422 1.016 -1.986 0.00 0.00 +0.001 A ATOM 37 C LIG 1 8.734 -0.087 -2.782 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.947 -1.237 -2.720 0.00 0.00 +0.014 A ATOM 39 C LIG 1 5.369 -0.233 -0.153 0.00 0.00 +0.039 A ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 40 ATOM 40 C LIG 1 1.403 0.665 3.006 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 1.800 2.043 2.587 0.00 0.00 +0.038 A ATOM 42 N LIG 1 0.980 2.899 1.890 0.00 0.00 -0.348 N ATOM 43 H LIG 1 0.035 2.718 1.557 0.00 0.00 +0.166 HD ATOM 44 C LIG 1 1.691 4.043 1.654 0.00 0.00 +0.196 A ATOM 45 N LIG 1 2.897 3.979 2.170 0.00 0.00 -0.244 NA ATOM 46 C LIG 1 2.969 2.750 2.768 0.00 0.00 +0.133 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 14