REMARK Name = BDB049344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.674 -0.933 -1.335 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.502 -0.417 -0.149 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.821 0.058 -0.803 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.648 0.939 0.119 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.930 0.402 0.255 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.908 0.966 1.048 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.563 2.112 1.760 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.269 2.648 1.683 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.733 2.865 2.774 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -5.028 -0.782 -0.450 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.824 -1.402 -0.453 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.299 2.053 0.868 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.818 -1.128 -1.033 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.614 -2.191 -1.598 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.328 0.635 -2.187 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.338 0.573 -3.362 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -4.382 1.684 -3.338 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.709 3.047 -3.396 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.723 3.225 -2.251 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.718 2.072 -2.144 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -1.229 -0.303 -2.555 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.473 0.177 -3.057 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.597 -1.345 1.054 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.435 -0.816 2.347 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.178 0.495 2.487 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -1.513 -1.623 3.482 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -1.305 -0.951 5.053 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.754 -2.987 3.349 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.916 -3.536 2.078 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.837 -2.724 0.942 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 1.462 -1.316 -0.211 0.00 0.00 -0.284 N ATOM 32 H LIG 1 0.922 -2.054 0.224 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.818 -0.555 -1.174 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.320 0.342 -1.847 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 5.445 -1.108 1.202 0.00 0.00 +0.038 A ATOM 36 C LIG 1 5.019 -0.208 0.218 0.00 0.00 +0.015 A ATOM 37 C LIG 1 3.703 -0.259 -0.266 0.00 0.00 +0.024 A ATOM 38 C LIG 1 2.798 -1.203 0.222 0.00 0.00 +0.033 A ATOM 39 C LIG 1 3.224 -2.096 1.212 0.00 0.00 +0.024 A ATOM 40 C LIG 1 4.535 -2.049 1.699 0.00 0.00 +0.015 A BRANCH 35 43 ATOM 41 N LIG 1 7.811 -0.500 0.970 0.00 0.00 -0.186 N ATOM 42 H LIG 1 7.628 -0.158 0.033 0.00 0.00 +0.176 HD ATOM 43 C LIG 1 6.830 -1.123 1.751 0.00 0.00 +0.263 C ATOM 44 O LIG 1 7.064 -1.624 2.839 0.00 0.00 -0.269 OA BRANCH 41 46 ATOM 45 C LIG 1 9.579 0.356 2.822 0.00 0.00 +0.218 C ATOM 46 S LIG 1 9.439 -0.551 1.295 0.00 0.00 +0.043 S ATOM 47 O LIG 1 9.838 -1.924 1.497 0.00 0.00 -0.155 OA ATOM 48 O LIG 1 10.044 0.248 0.249 0.00 0.00 -0.155 OA ENDBRANCH 41 46 ENDBRANCH 35 43 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 5