REMARK Name = BDB001315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.296 -0.817 1.064 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -1.979 -0.320 1.879 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.321 -1.104 0.142 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.046 -1.240 0.673 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.069 -1.495 -0.245 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.336 -0.731 0.200 0.00 0.00 +0.043 C ATOM 7 C LIG 1 2.715 -1.121 1.652 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.623 -1.897 2.388 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.240 -1.329 2.103 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.562 -1.237 -1.053 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.699 -0.573 0.695 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.317 -1.777 -0.068 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -6.318 -2.972 -0.680 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -5.774 -1.882 0.119 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -5.971 -2.062 1.103 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.830 0.778 -0.045 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.258 1.311 -0.277 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.008 1.571 1.040 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.389 2.176 0.801 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.314 3.446 -0.040 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.576 3.201 -1.351 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.192 2.604 -1.112 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.514 -0.790 -0.841 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 4.192 -2.167 -0.914 0.00 0.00 -0.012 A ATOM 25 C LIG 1 5.430 -2.448 -0.309 0.00 0.00 +0.026 A ATOM 26 C LIG 1 6.010 -3.720 -0.394 0.00 0.00 +0.044 A ATOM 27 CL LIG 1 7.523 -4.014 0.374 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 5.383 -4.745 -1.088 0.00 0.00 +0.058 A ATOM 29 C LIG 1 4.171 -4.482 -1.702 0.00 0.00 +0.125 A ATOM 30 F LIG 1 3.554 -5.456 -2.383 0.00 0.00 -0.205 F ATOM 31 C LIG 1 3.581 -3.221 -1.624 0.00 0.00 +0.045 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 2.950 -0.603 -2.162 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 2.421 0.213 -2.161 0.00 0.00 +0.211 HD ENDBRANCH 23 32 BRANCH 23 34 ATOM 34 C LIG 1 4.514 0.410 -0.728 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 4.964 0.866 0.664 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 6.175 1.804 0.627 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 5.924 3.113 -0.115 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 O LIG 1 7.085 3.930 0.027 0.00 0.00 -0.383 OA ATOM 39 C LIG 1 6.944 5.167 -0.661 0.00 0.00 +0.193 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 6 23 TORSDOF 13