REMARK Name = BDB007423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.762 -0.376 -0.196 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.536 -1.491 0.858 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.425 -2.698 0.631 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.208 -2.915 1.769 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.109 -3.954 1.871 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -3.222 -4.798 0.770 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -2.456 -4.590 -0.385 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -2.592 -5.413 -1.433 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -4.087 -5.821 0.820 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -1.945 -1.944 2.719 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.377 -1.872 3.629 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.550 -3.532 -0.470 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -0.989 -1.041 2.274 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.593 -0.064 2.890 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 1.014 -1.703 0.896 0.00 0.00 +0.069 C ATOM 16 C LIG 1 1.543 -0.657 -0.106 0.00 0.00 +0.150 C ATOM 17 N LIG 1 0.494 0.405 -0.167 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.518 0.920 0.724 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.503 -3.135 0.744 0.00 0.00 -0.004 A ATOM 20 C LIG 1 1.393 -3.996 1.852 0.00 0.00 +0.145 A ATOM 21 F LIG 1 0.864 -3.518 2.991 0.00 0.00 -0.204 F ATOM 22 C LIG 1 1.798 -5.329 1.787 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 1.627 -6.365 3.151 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 2.335 -5.833 0.607 0.00 0.00 +0.023 A ATOM 25 C LIG 1 2.462 -4.997 -0.502 0.00 0.00 +0.002 A ATOM 26 C LIG 1 2.050 -3.661 -0.436 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 2.894 -0.044 0.299 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.103 1.203 -0.255 0.00 0.00 -0.314 N ATOM 29 H LIG 1 2.292 1.636 -0.693 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 3.723 -0.624 0.991 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.278 1.995 0.037 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 4.178 2.664 1.409 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 5.369 3.561 1.747 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 5.495 4.604 0.770 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 4.718 5.183 0.870 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 6.704 2.812 1.820 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 7.732 3.733 2.193 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 7.619 4.494 1.590 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.015 0.504 0.012 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -2.544 1.345 -1.207 0.00 0.00 -0.033 C ATOM 41 C LIG 1 -3.066 0.392 -2.298 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -1.416 2.217 -1.786 0.00 0.00 +0.011 C BRANCH 40 43 ATOM 43 C LIG 1 -3.701 2.243 -0.645 0.00 0.00 +0.009 C BRANCH 43 45 ATOM 44 C LIG 1 -4.245 3.800 -2.636 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -4.777 2.814 -1.600 0.00 0.00 -0.017 C ATOM 46 C LIG 1 -5.864 3.509 -0.766 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 12