REMARK Name = BDB034124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.308 0.699 2.258 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.870 -0.059 2.267 0.00 0.00 -0.297 N ATOM 3 C LIG 1 2.045 0.584 2.848 0.00 0.00 +0.111 C ATOM 4 C LIG 1 3.062 -0.436 3.349 0.00 0.00 +0.063 C ATOM 5 C LIG 1 3.433 -1.448 2.262 0.00 0.00 +0.176 C ATOM 6 C LIG 1 2.159 -2.094 1.705 0.00 0.00 +0.063 C ATOM 7 C LIG 1 1.158 -1.048 1.225 0.00 0.00 +0.111 C ATOM 8 O LIG 1 -0.403 1.823 2.745 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -3.362 0.286 0.067 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -3.877 -0.939 0.560 0.00 0.00 +0.142 A ATOM 11 C LIG 1 -3.218 -1.605 1.606 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -2.045 -1.085 2.157 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -1.526 0.110 1.664 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.188 0.799 0.649 0.00 0.00 +0.040 A BRANCH 9 19 ATOM 15 C LIG 1 -7.782 2.240 -1.952 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -6.327 2.066 -2.401 0.00 0.00 +0.066 C ATOM 17 C LIG 1 -5.375 2.947 -1.574 0.00 0.00 +0.053 C ATOM 18 C LIG 1 -4.764 2.164 -0.417 0.00 0.00 +0.108 C ATOM 19 N LIG 1 -3.949 1.063 -0.948 0.00 0.00 -0.327 N ATOM 20 C LIG 1 -4.435 0.399 -2.168 0.00 0.00 +0.108 C ATOM 21 C LIG 1 -5.941 0.579 -2.344 0.00 0.00 +0.053 C BRANCH 16 22 ATOM 22 O LIG 1 -6.258 2.490 -3.771 0.00 0.00 -0.389 OA ATOM 23 H LIG 1 -6.487 3.435 -3.803 0.00 0.00 +0.210 HD ENDBRANCH 16 22 ENDBRANCH 9 19 BRANCH 10 24 ATOM 24 O LIG 1 -5.060 -1.376 0.018 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 -5.492 -2.716 0.266 0.00 0.00 +0.188 C ATOM 26 C LIG 1 -6.405 -3.156 -0.894 0.00 0.00 +0.125 C ATOM 27 N LIG 1 -7.760 -3.354 -0.345 0.00 0.00 -0.312 NA ATOM 28 H LIG 1 -7.867 -4.337 -0.091 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -7.789 -2.549 0.879 0.00 0.00 +0.084 C ATOM 30 C LIG 1 -6.412 -2.752 1.480 0.00 0.00 +0.061 C ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 1 13 BRANCH 5 31 ATOM 31 O LIG 1 4.097 -0.804 1.168 0.00 0.00 -0.489 OA BRANCH 31 32 ATOM 32 C LIG 1 5.452 -0.625 1.216 0.00 0.00 +0.125 A ATOM 33 C LIG 1 6.005 -0.088 0.041 0.00 0.00 +0.069 A ATOM 34 C LIG 1 7.378 0.179 -0.089 0.00 0.00 +0.036 A ATOM 35 C LIG 1 8.190 -0.131 1.010 0.00 0.00 +0.061 A ATOM 36 C LIG 1 7.644 -0.661 2.175 0.00 0.00 +0.129 A ATOM 37 F LIG 1 8.450 -0.943 3.209 0.00 0.00 -0.205 F ATOM 38 C LIG 1 6.282 -0.908 2.292 0.00 0.00 +0.084 A BRANCH 34 39 ATOM 39 N LIG 1 7.964 0.699 -1.255 0.00 0.00 -0.327 N ATOM 40 C LIG 1 7.166 0.682 -2.501 0.00 0.00 +0.120 C ATOM 41 C LIG 1 8.050 1.064 -3.711 0.00 0.00 +0.100 C ATOM 42 N LIG 1 8.713 2.373 -3.557 0.00 0.00 -0.313 NA ATOM 43 H LIG 1 9.354 2.513 -4.337 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 9.483 2.376 -2.298 0.00 0.00 +0.100 C ATOM 45 C LIG 1 8.645 2.003 -1.053 0.00 0.00 +0.120 C ENDBRANCH 34 39 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8