REMARK Name = BDB005196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.728 -0.981 1.101 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.540 0.521 0.801 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.518 1.097 -0.199 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.204 2.163 0.390 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -4.161 2.896 -0.277 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -4.430 2.527 -1.593 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -3.755 1.459 -2.200 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -4.039 1.126 -3.467 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -5.355 3.209 -2.283 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -2.780 2.335 1.698 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.130 3.026 2.346 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.789 0.728 -1.508 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.811 1.403 2.048 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.282 1.315 3.145 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.070 0.563 0.340 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.607 -0.551 1.170 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.475 -1.367 1.781 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.544 -1.112 2.770 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.625 1.914 0.331 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.729 2.624 -0.877 0.00 0.00 +0.145 A ATOM 21 F LIG 1 0.213 2.088 -1.995 0.00 0.00 -0.204 F ATOM 22 C LIG 1 1.367 3.864 -0.941 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 1.498 4.707 -2.436 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 1.911 4.425 0.211 0.00 0.00 +0.023 A ATOM 25 C LIG 1 1.812 3.742 1.422 0.00 0.00 +0.002 A ATOM 26 C LIG 1 1.175 2.498 1.482 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 1.492 -1.400 0.232 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.718 -0.809 -0.033 0.00 0.00 -0.311 N ATOM 29 H LIG 1 2.882 0.133 0.298 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.135 -2.454 -0.288 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.616 -1.339 -1.053 0.00 0.00 +0.073 C ATOM 32 C LIG 1 3.081 -0.985 -2.455 0.00 0.00 +0.025 C ATOM 33 C LIG 1 4.207 -0.844 -3.468 0.00 0.00 +0.033 C ATOM 34 C LIG 1 5.171 0.284 -3.087 0.00 0.00 +0.115 C ATOM 35 C LIG 1 5.315 0.473 -1.572 0.00 0.00 +0.033 C ATOM 36 C LIG 1 5.048 -0.829 -0.818 0.00 0.00 +0.025 C BRANCH 34 37 ATOM 37 O LIG 1 6.442 -0.023 -3.654 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 7.021 0.747 -3.519 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.990 -1.335 1.917 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -2.327 -3.711 2.651 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.403 -2.835 1.990 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -3.715 -3.392 0.590 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.686 -2.927 2.842 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 6