REMARK Name = BDB049657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.887 -0.964 -1.192 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -3.559 0.058 -1.116 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.981 1.323 -1.021 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -4.937 0.052 -1.149 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -5.353 0.850 -1.603 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -5.777 -1.072 -1.000 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -5.350 -2.284 -0.444 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -6.237 -3.367 -0.293 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -7.565 -3.219 -0.712 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -7.986 -2.010 -1.249 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -9.261 -1.871 -1.637 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -7.111 -0.938 -1.390 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -5.751 -4.671 0.287 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -5.098 -5.436 -0.628 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.762 -5.447 0.769 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -4.890 -4.503 1.328 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 -1.505 1.465 -1.139 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -0.973 1.123 -2.544 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -0.216 -0.200 -2.650 0.00 0.00 +0.086 C ATOM 20 N LIG 1 0.752 -0.423 -1.574 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 0.047 -0.431 -0.288 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -0.705 0.861 0.029 0.00 0.00 +0.038 C BRANCH 20 23 ATOM 23 C LIG 1 1.892 0.502 -1.633 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 C LIG 1 3.037 0.108 -0.723 0.00 0.00 -0.033 A ATOM 25 C LIG 1 3.666 -1.135 -0.870 0.00 0.00 +0.005 A ATOM 26 C LIG 1 4.731 -1.497 -0.044 0.00 0.00 +0.004 A ATOM 27 C LIG 1 5.190 -0.624 0.951 0.00 0.00 -0.043 A ATOM 28 C LIG 1 4.566 0.623 1.095 0.00 0.00 +0.004 A ATOM 29 C LIG 1 3.499 0.985 0.267 0.00 0.00 +0.005 A BRANCH 27 30 ATOM 30 C LIG 1 6.347 -1.013 1.840 0.00 0.00 +0.070 C BRANCH 30 31 ATOM 31 C LIG 1 7.702 -0.759 1.220 0.00 0.00 -0.043 A ATOM 32 C LIG 1 8.384 -1.785 0.551 0.00 0.00 +0.004 A ATOM 33 C LIG 1 9.630 -1.546 -0.031 0.00 0.00 +0.000 A ATOM 34 C LIG 1 10.206 -0.280 0.047 0.00 0.00 +0.000 A ATOM 35 C LIG 1 9.535 0.750 0.703 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.288 0.513 1.285 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 3 37 ATOM 37 C LIG 1 -3.702 2.504 -0.516 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -3.466 2.761 0.954 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -2.723 3.874 1.374 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -2.501 4.107 2.732 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.020 3.233 3.685 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.762 2.125 3.281 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.986 1.890 1.923 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 9