REMARK Name = BDB020885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.616 -1.576 -0.525 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -1.242 -1.366 -0.659 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.482 -0.288 -0.024 0.00 0.00 +0.122 C ATOM 4 C LIG 1 0.909 -0.726 0.457 0.00 0.00 +0.112 C ATOM 5 C LIG 1 1.534 -1.823 -0.437 0.00 0.00 +0.089 C ATOM 6 C LIG 1 0.918 -1.835 -1.835 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.581 -2.101 -1.735 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -3.206 -2.375 -1.263 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 2.992 -1.793 -0.507 0.00 0.00 -0.296 N ATOM 10 H LIG 1 3.410 -1.012 -0.988 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.738 -2.239 0.559 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.101 -2.054 0.424 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.949 -2.348 1.582 0.00 0.00 +0.110 C ATOM 14 C LIG 1 7.219 -1.496 1.583 0.00 0.00 +0.026 C ATOM 15 C LIG 1 8.029 -1.707 0.315 0.00 0.00 -0.026 C ATOM 16 C LIG 1 9.197 -0.771 0.070 0.00 0.00 +0.007 C ATOM 17 C LIG 1 9.457 -2.200 0.442 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.228 -2.202 -0.874 0.00 0.00 +0.026 C ATOM 19 C LIG 1 5.781 -1.704 -0.828 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.222 -2.751 1.548 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 1.756 0.529 0.638 0.00 0.00 +0.220 C ATOM 22 N LIG 1 2.112 1.191 -0.514 0.00 0.00 -0.311 N ATOM 23 H LIG 1 1.796 0.875 -1.419 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 2.055 0.954 1.751 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 2.856 2.432 -0.474 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 2.631 3.200 -1.749 0.00 0.00 -0.030 A ATOM 27 C LIG 1 3.529 3.099 -2.820 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.278 3.776 -4.016 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.129 4.555 -4.154 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.228 4.659 -3.096 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.476 3.983 -1.900 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 32 ATOM 32 C LIG 1 -3.412 -0.757 0.535 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 N LIG 1 -4.574 -1.565 0.962 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 -5.050 -1.914 0.124 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -5.511 -0.947 1.898 0.00 0.00 +0.054 C ATOM 36 C LIG 1 -4.888 -0.650 3.268 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -5.879 0.045 4.209 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -7.345 -0.220 3.867 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -7.547 -1.626 3.325 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -6.719 -1.893 2.063 0.00 0.00 +0.019 C ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 -3.753 0.637 -0.036 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -4.732 0.620 -1.220 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 -4.971 2.008 -1.827 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 -5.721 2.955 -0.891 0.00 0.00 +0.077 C BRANCH 44 45 ATOM 45 N LIG 1 -5.967 4.229 -1.558 0.00 0.00 -0.330 NA ATOM 46 H LIG 1 -6.546 4.076 -2.384 0.00 0.00 +0.118 HD ATOM 47 H LIG 1 -6.508 4.834 -0.941 0.00 0.00 +0.118 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 1 32 TORSDOF 12