REMARK Name = BDB020018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.869 -0.839 0.301 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.141 0.327 -0.426 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.387 0.962 -0.316 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.361 0.403 0.527 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -3.107 -0.772 1.253 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.855 -1.391 1.126 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.673 2.181 -1.084 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -2.545 3.473 -0.522 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -2.110 3.674 0.905 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.842 4.598 -1.309 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.249 4.444 -2.630 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -3.525 5.529 -3.365 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.372 3.185 -3.196 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.085 2.058 -2.426 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.532 -0.714 -0.048 0.00 0.00 -0.304 N ATOM 16 H LIG 1 1.427 0.272 0.141 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.446 -1.528 0.195 0.00 0.00 +0.245 C ATOM 18 O LIG 1 0.522 -2.740 0.356 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.885 -1.245 -0.050 0.00 0.00 +0.107 C BRANCH 19 26 ATOM 20 C LIG 1 7.067 0.369 2.281 0.00 0.00 +0.047 C ATOM 21 C LIG 1 5.957 0.605 1.302 0.00 0.00 -0.015 A ATOM 22 C LIG 1 5.853 1.827 0.637 0.00 0.00 +0.126 A ATOM 23 F LIG 1 6.762 2.787 0.855 0.00 0.00 -0.205 F ATOM 24 C LIG 1 4.819 2.074 -0.259 0.00 0.00 +0.039 A ATOM 25 C LIG 1 3.856 1.091 -0.492 0.00 0.00 +0.008 A ATOM 26 C LIG 1 3.916 -0.145 0.175 0.00 0.00 -0.027 A ATOM 27 C LIG 1 4.979 -0.372 1.072 0.00 0.00 +0.011 A ENDBRANCH 19 26 BRANCH 19 28 ATOM 28 C LIG 1 3.117 -2.069 -1.298 0.00 0.00 +0.014 C ATOM 29 C LIG 1 4.339 -1.981 -2.189 0.00 0.00 +0.006 C ATOM 30 C LIG 1 3.008 -1.496 -2.694 0.00 0.00 +0.006 C ENDBRANCH 19 28 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -4.173 -1.376 2.142 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -4.739 -2.564 1.547 0.00 0.00 -0.295 N ATOM 33 C LIG 1 -4.423 -3.840 1.940 0.00 0.00 +0.296 A ATOM 34 N LIG 1 -3.659 -4.240 2.891 0.00 0.00 -0.250 NA ATOM 35 H LIG 1 -3.674 -5.265 2.862 0.00 0.00 +0.191 HD ATOM 36 O LIG 1 -5.072 -4.774 1.144 0.00 0.00 -0.431 OA ATOM 37 C LIG 1 -5.770 -3.939 0.261 0.00 0.00 +0.217 A ATOM 38 C LIG 1 -5.585 -2.642 0.482 0.00 0.00 +0.129 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7