REMARK Name = BDB041916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.772 -0.857 -1.252 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.786 -1.834 -1.050 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.092 -2.008 0.132 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.541 -3.309 0.033 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.801 -3.858 -1.161 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -0.804 -4.095 1.054 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -2.184 -1.009 1.236 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.647 0.347 0.660 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.359 -2.854 -1.892 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.888 0.132 -0.250 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.903 0.826 -0.122 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.823 -0.924 1.909 0.00 0.00 -0.036 A ATOM 13 C LIG 1 0.343 -0.564 1.202 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.581 -0.477 1.843 0.00 0.00 +0.034 A ATOM 15 C LIG 1 1.652 -0.743 3.215 0.00 0.00 +0.023 A ATOM 16 C LIG 1 0.509 -1.091 3.933 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.722 -1.179 3.285 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 2.784 -0.134 1.192 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.597 -0.069 1.790 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 2.957 0.174 -0.138 0.00 0.00 +0.241 C ATOM 21 O LIG 1 2.108 0.236 -1.016 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 4.356 0.525 -0.483 0.00 0.00 +0.074 C ATOM 23 C LIG 1 5.389 -0.245 -0.117 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 6.793 0.044 -0.467 0.00 0.00 +0.333 C ATOM 25 O LIG 1 7.689 -0.740 -0.199 0.00 0.00 -0.246 OA BRANCH 24 26 ATOM 26 O LIG 1 6.913 1.253 -1.058 0.00 0.00 -0.456 OA BRANCH 26 27 ATOM 27 C LIG 1 8.214 1.758 -1.456 0.00 0.00 +0.106 C ATOM 28 C LIG 1 9.142 1.924 -0.249 0.00 0.00 +0.055 C ATOM 29 C LIG 1 7.928 3.145 -2.050 0.00 0.00 +0.055 C ATOM 30 C LIG 1 8.839 0.878 -2.543 0.00 0.00 +0.055 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 31 ATOM 31 C LIG 1 -2.314 -2.914 -3.312 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -2.344 -1.746 -4.086 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -2.275 -1.827 -5.479 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.168 -3.068 -6.103 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.106 -4.231 -5.338 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.164 -4.156 -3.945 0.00 0.00 +0.028 A ENDBRANCH 9 31 BRANCH 8 37 ATOM 37 N LIG 1 -2.993 1.299 1.720 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -3.774 1.067 2.331 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.812 2.665 1.533 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -2.122 3.129 0.631 0.00 0.00 -0.267 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.554 3.535 2.525 0.00 0.00 +0.216 A ATOM 42 N LIG 1 -4.247 2.886 3.491 0.00 0.00 -0.219 NA ATOM 43 C LIG 1 -4.919 3.664 4.380 0.00 0.00 +0.147 A ATOM 44 C LIG 1 -4.888 5.048 4.304 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -4.152 5.599 3.280 0.00 0.00 +0.115 A ATOM 46 N LIG 1 -3.473 4.870 2.381 0.00 0.00 -0.232 NA BRANCH 43 47 ATOM 47 C LIG 1 -5.674 2.995 5.520 0.00 0.00 +0.434 C ATOM 48 F LIG 1 -6.255 1.813 5.167 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -4.865 2.717 6.580 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -6.682 3.769 6.020 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 8 37 BRANCH 1 52 ATOM 51 C LIG 1 -6.017 -1.903 -1.442 0.00 0.00 +0.025 C ATOM 52 C LIG 1 -4.941 -1.059 -2.116 0.00 0.00 +0.112 C ENDBRANCH 1 52 TORSDOF 11