REMARK Name = BDB004520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.758 1.193 -0.795 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.534 0.464 -1.221 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.469 0.660 -0.007 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.661 -0.278 0.041 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.842 0.470 0.065 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.098 -0.099 0.098 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.163 -1.490 0.090 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.996 -2.268 0.038 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.698 -2.268 0.129 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.554 1.822 0.015 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.233 2.569 -0.008 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.734 -1.661 0.005 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.190 2.048 -0.060 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.667 3.150 -0.132 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.476 0.642 1.205 0.00 0.00 +0.038 C ATOM 16 C LIG 1 0.122 -0.757 1.563 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -0.528 -1.389 2.792 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -0.305 -0.536 4.040 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.251 0.961 3.740 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.052 1.309 2.488 0.00 0.00 +0.023 C ATOM 21 N LIG 1 0.679 1.447 0.689 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.433 2.441 0.787 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.105 0.814 -2.587 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.664 -0.207 -3.376 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.672 -1.466 -2.908 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.216 0.059 -4.631 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.905 -1.206 -5.573 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -2.218 1.360 -5.127 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.671 2.388 -4.363 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.120 2.119 -3.105 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 3.052 0.582 -0.230 0.00 0.00 -0.314 N ATOM 32 H LIG 1 2.767 1.030 0.640 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 2.018 0.362 -1.117 0.00 0.00 +0.231 C ATOM 34 O LIG 1 2.110 -0.378 -2.091 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 4.282 -0.174 -0.270 0.00 0.00 +0.105 C BRANCH 35 36 ATOM 36 C LIG 1 4.105 -1.565 0.343 0.00 0.00 +0.030 C BRANCH 36 37 ATOM 37 C LIG 1 5.356 -2.429 0.200 0.00 0.00 +0.122 C BRANCH 37 39 ATOM 38 O LIG 1 6.432 -1.072 1.905 0.00 0.00 -0.251 OA ATOM 39 C LIG 1 6.494 -1.970 1.081 0.00 0.00 +0.305 C BRANCH 39 40 ATOM 40 O LIG 1 7.625 -2.682 0.870 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 7.535 -3.376 0.190 0.00 0.00 +0.295 HD ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 33 TORSDOF 7