REMARK Name = BDB008672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 -0.836 -0.058 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.102 -0.295 -0.170 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.776 -1.140 0.481 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.046 -2.075 1.083 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.387 -3.054 1.889 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.712 -3.023 2.054 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.611 -2.165 1.496 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.155 -1.206 0.662 0.00 0.00 +0.151 A ATOM 9 N LIG 1 1.350 -1.883 0.754 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.008 -0.136 -0.766 0.00 0.00 -0.041 A ATOM 11 C LIG 1 3.850 -0.595 -0.129 0.00 0.00 +0.035 A ATOM 12 C LIG 1 2.603 -0.329 -0.693 0.00 0.00 +0.107 A ATOM 13 N LIG 1 2.452 0.351 -1.855 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 3.581 0.777 -2.462 0.00 0.00 +0.112 A ATOM 15 C LIG 1 4.858 0.568 -1.964 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.220 -1.300 -1.080 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.370 -0.419 -0.161 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.109 0.875 0.189 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.323 -4.045 2.976 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.735 -4.935 3.564 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.669 -3.846 3.084 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.924 -3.072 2.531 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -3.048 -0.352 0.010 0.00 0.00 -0.313 N ATOM 24 C LIG 1 -3.862 0.416 0.951 0.00 0.00 +0.131 C BRANCH 23 25 ATOM 25 C LIG 1 -3.720 -1.008 -1.146 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -3.433 -0.137 -2.381 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -5.249 -1.188 -1.020 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.805 -2.205 0.021 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.845 -3.258 -1.097 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.922 -2.094 -2.099 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 -0.231 1.001 -0.748 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.298 2.154 0.078 0.00 0.00 -0.025 A ATOM 33 C LIG 1 -0.076 2.317 1.419 0.00 0.00 +0.044 A ATOM 34 C LIG 1 0.413 3.391 2.161 0.00 0.00 +0.135 A ATOM 35 F LIG 1 0.033 3.513 3.439 0.00 0.00 -0.205 F ATOM 36 C LIG 1 1.274 4.329 1.599 0.00 0.00 +0.090 A ATOM 37 C LIG 1 1.640 4.181 0.254 0.00 0.00 +0.015 A ATOM 38 C LIG 1 1.151 3.108 -0.498 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 1.773 5.461 2.443 0.00 0.00 +0.420 C ATOM 40 F LIG 1 2.650 6.270 1.781 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.774 6.280 2.872 0.00 0.00 -0.166 F ATOM 42 F LIG 1 2.432 5.046 3.559 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10