REMARK Name = BDB044803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.662 0.365 0.885 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.735 1.007 0.740 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.692 -0.186 0.949 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.117 0.047 0.485 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.994 -0.147 1.556 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.361 0.004 1.450 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.861 0.386 0.207 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.002 0.616 -0.880 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.558 0.596 0.004 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.286 -0.463 2.701 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.685 -0.617 3.616 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.618 0.454 -0.742 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.921 -0.475 2.467 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.068 -0.701 3.312 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.902 -1.375 0.302 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -0.915 -1.376 -1.256 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -0.109 -2.521 -1.877 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -0.591 -3.874 -1.371 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.584 -3.934 0.150 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.372 -2.778 0.774 0.00 0.00 +0.023 C ATOM 21 N LIG 1 0.505 -1.128 0.745 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.596 -1.507 1.698 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.009 2.257 1.563 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.763 3.298 0.993 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -2.212 3.167 -0.266 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.057 4.461 1.706 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.992 5.717 0.990 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.601 4.610 3.013 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.853 3.591 3.599 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.560 2.425 2.882 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.551 -0.061 -0.598 0.00 0.00 -0.311 N ATOM 32 H LIG 1 2.305 -1.005 -0.299 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.645 0.893 -0.178 0.00 0.00 +0.231 C ATOM 34 O LIG 1 1.659 2.056 -0.568 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 5.979 0.452 -3.454 0.00 0.00 +0.041 C ATOM 36 C LIG 1 5.643 -0.044 -2.053 0.00 0.00 +0.067 C ATOM 37 C LIG 1 4.801 0.935 -1.190 0.00 0.00 +0.057 C ATOM 38 C LIG 1 3.534 0.186 -1.654 0.00 0.00 +0.078 C ATOM 39 C LIG 1 4.436 -1.021 -1.981 0.00 0.00 +0.057 C BRANCH 36 40 ATOM 40 O LIG 1 6.844 -0.535 -1.419 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 7.405 0.249 -1.294 0.00 0.00 +0.210 HD ENDBRANCH 36 40 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 4