REMARK Name = BDB007388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.713 -1.316 -0.053 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.550 0.148 -0.495 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.801 0.998 -0.350 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.094 1.608 -1.571 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.171 2.450 -1.755 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.997 2.670 -0.655 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.745 2.045 0.577 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.361 3.709 -0.813 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.188 1.203 -2.533 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.201 1.465 -3.508 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.645 1.193 0.732 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.274 0.296 -2.021 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.400 -0.249 -2.673 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.268 0.620 0.243 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.481 -0.689 0.505 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.346 -1.833 0.118 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.987 -2.177 -0.786 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.488 1.445 1.506 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.387 2.844 1.432 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.080 3.413 0.255 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.601 3.647 2.553 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.470 5.360 2.441 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.922 3.064 3.776 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.032 1.677 3.871 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.821 0.873 2.746 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.850 -0.742 -0.281 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.730 0.278 0.029 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.552 0.832 0.857 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.111 -1.632 -1.088 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.063 0.331 -0.554 0.00 0.00 +0.073 C ATOM 31 C LIG 1 3.571 1.777 -0.574 0.00 0.00 +0.026 C ATOM 32 C LIG 1 4.992 1.863 -1.120 0.00 0.00 +0.046 C ATOM 33 C LIG 1 5.954 0.961 -0.343 0.00 0.00 +0.177 C ATOM 34 C LIG 1 5.449 -0.484 -0.332 0.00 0.00 +0.046 C ATOM 35 C LIG 1 4.028 -0.582 0.213 0.00 0.00 +0.026 C BRANCH 33 36 ATOM 36 O LIG 1 7.233 1.027 -0.999 0.00 0.00 -0.460 OA BRANCH 36 37 ATOM 37 C LIG 1 8.317 0.734 -0.227 0.00 0.00 +0.321 C ATOM 38 O LIG 1 8.282 0.435 0.961 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 C LIG 1 9.590 0.837 -1.062 0.00 0.00 +0.199 C BRANCH 39 40 ATOM 40 N LIG 1 10.786 0.511 -0.260 0.00 0.00 -0.321 NA ATOM 41 H LIG 1 10.656 -0.424 0.133 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 10.790 1.120 0.561 0.00 0.00 +0.119 HD ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 43 ATOM 43 C LIG 1 -3.573 -2.188 -0.995 0.00 0.00 +0.026 C BRANCH 43 45 ATOM 44 C LIG 1 -4.911 -4.225 -1.568 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.063 -3.566 -0.459 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -2.902 -4.514 -0.120 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -4.952 -3.392 0.785 0.00 0.00 +0.010 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 9