REMARK Name = BDB010133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.226 -1.800 -0.586 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.107 -1.508 -0.310 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.811 -2.266 0.612 0.00 0.00 +0.185 A ATOM 4 N LIG 1 2.080 -1.803 0.776 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 2.204 -0.783 -0.038 0.00 0.00 +0.199 A ATOM 6 N LIG 1 0.302 -3.320 1.268 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -0.960 -3.569 0.915 0.00 0.00 +0.242 A ATOM 8 N LIG 1 1.038 -0.593 -0.757 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -1.741 -2.880 0.036 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.008 -1.045 -1.447 0.00 0.00 -0.324 N ATOM 11 H LIG 1 -1.739 -0.067 -1.453 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 -4.012 -0.679 -2.741 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -3.465 -1.215 -1.416 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 -4.069 -0.509 -0.194 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -3.956 1.035 -0.035 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -5.303 0.979 0.715 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -5.608 -0.315 -0.070 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 18 ATOM 18 N LIG 1 3.283 0.015 -0.206 0.00 0.00 -0.312 N ATOM 19 H LIG 1 3.168 0.949 -0.586 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 4.475 -0.102 0.640 0.00 0.00 +0.073 C ATOM 21 C LIG 1 4.183 0.237 2.107 0.00 0.00 +0.022 C ATOM 22 C LIG 1 5.453 0.161 2.953 0.00 0.00 +0.002 C ATOM 23 C LIG 1 6.153 -1.187 2.802 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.450 -1.510 1.339 0.00 0.00 +0.002 C ATOM 25 C LIG 1 5.187 -1.451 0.481 0.00 0.00 +0.022 C ENDBRANCH 18 20 ENDBRANCH 5 18 BRANCH 7 26 ATOM 26 C LIG 1 -1.651 -4.746 1.551 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -1.184 -5.501 2.385 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.920 -4.870 1.063 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -3.078 -4.159 0.398 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 0.881 0.313 -1.886 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 C LIG 1 0.129 1.582 -1.547 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.214 2.207 -0.294 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.500 3.380 -0.032 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.298 3.969 -1.021 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -1.370 3.358 -2.280 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.656 2.186 -2.543 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.098 5.216 -0.730 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -1.582 5.962 0.285 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.381 4.931 -0.374 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.182 6.052 -1.801 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 10