REMARK Name = BDB042182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.594 -1.700 -0.073 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -0.952 -0.620 0.868 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -2.135 0.272 0.420 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.360 -0.506 0.113 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -3.012 -1.563 -0.868 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -1.825 -2.443 -0.406 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.074 -1.204 -1.287 0.00 0.00 +0.119 C BRANCH 7 14 ATOM 8 N LIG 1 5.863 -0.512 0.457 0.00 0.00 -0.282 N ATOM 9 C LIG 1 5.398 0.606 -0.213 0.00 0.00 +0.248 C ATOM 10 O LIG 1 6.003 1.618 -0.503 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 4.001 0.338 -0.569 0.00 0.00 +0.042 A ATOM 12 C LIG 1 3.694 -0.959 -0.169 0.00 0.00 -0.018 A ATOM 13 C LIG 1 2.430 -1.477 -0.391 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.467 -0.663 -1.020 0.00 0.00 -0.033 A ATOM 15 C LIG 1 1.808 0.650 -1.423 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.088 1.162 -1.198 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.888 -1.594 0.458 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 10.186 2.047 -0.089 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 9.302 1.251 0.221 0.00 0.00 +0.219 C ATOM 20 N LIG 1 9.110 0.108 -0.509 0.00 0.00 -0.255 N ATOM 21 H LIG 1 9.690 0.019 -1.332 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 8.153 -0.861 -0.345 0.00 0.00 +0.240 C ATOM 23 O LIG 1 8.017 -1.756 -1.180 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 7.241 -0.739 0.876 0.00 0.00 +0.163 C ATOM 25 C LIG 1 7.774 0.217 1.940 0.00 0.00 +0.041 C ATOM 26 C LIG 1 8.379 1.495 1.388 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -4.453 0.374 -0.398 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -5.732 -0.388 -0.768 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -6.287 -1.357 0.085 0.00 0.00 +0.043 A ATOM 30 C LIG 1 -7.460 -2.014 -0.270 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -7.970 -2.942 0.551 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -8.110 -1.727 -1.464 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -7.580 -0.763 -2.318 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -6.400 -0.096 -1.972 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.811 1.523 0.554 0.00 0.00 -0.023 A ATOM 36 C LIG 1 -4.954 2.827 0.051 0.00 0.00 +0.043 A ATOM 37 C LIG 1 -5.299 3.871 0.904 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -5.427 5.109 0.408 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -5.514 3.652 2.259 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -5.383 2.365 2.773 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -5.037 1.308 1.927 0.00 0.00 +0.006 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6