REMARK Name = BDB003336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.354 -1.152 -1.028 0.00 0.00 -0.283 N ATOM 2 C LIG 1 -0.997 -0.861 -0.719 0.00 0.00 +0.039 A ATOM 3 C LIG 1 -0.003 -0.806 -1.710 0.00 0.00 -0.026 A ATOM 4 C LIG 1 1.329 -0.510 -1.368 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.730 -0.305 -0.036 0.00 0.00 -0.035 A ATOM 6 C LIG 1 0.752 -0.402 0.973 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -0.334 -1.026 -3.163 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -1.658 -1.751 -3.316 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.583 -0.691 0.613 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -2.705 -1.059 -2.458 0.00 0.00 +0.113 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.433 0.792 1.216 0.00 0.00 +0.128 A ATOM 12 N LIG 1 -3.386 0.417 0.445 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -3.475 -0.767 -0.221 0.00 0.00 +0.153 A ATOM 14 C LIG 1 -4.610 -1.621 -0.139 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -5.673 -1.173 0.678 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -6.821 -1.971 0.806 0.00 0.00 +0.031 A ATOM 17 C LIG 1 -6.897 -3.185 0.139 0.00 0.00 +0.060 A ATOM 18 C LIG 1 -5.822 -3.564 -0.637 0.00 0.00 +0.131 A ATOM 19 CL LIG 1 -8.285 -4.180 0.280 0.00 0.00 -0.082 Cl ATOM 20 N LIG 1 -4.703 -2.815 -0.787 0.00 0.00 -0.250 NA ATOM 21 C LIG 1 -5.585 0.045 1.359 0.00 0.00 +0.043 A BRANCH 11 25 ATOM 22 C LIG 1 -2.774 4.026 2.245 0.00 0.00 +0.128 C ATOM 23 N LIG 1 -3.063 2.710 1.742 0.00 0.00 -0.313 N ATOM 24 H LIG 1 -2.451 2.280 1.051 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -4.281 2.095 1.938 0.00 0.00 +0.262 C ATOM 26 O LIG 1 -5.184 2.547 2.632 0.00 0.00 -0.269 OA ENDBRANCH 11 25 ENDBRANCH 1 13 BRANCH 5 27 ATOM 27 C LIG 1 3.188 0.015 0.274 0.00 0.00 +0.022 C ATOM 28 C LIG 1 3.607 1.373 -0.308 0.00 0.00 +0.027 C ATOM 29 C LIG 1 5.058 1.692 0.041 0.00 0.00 +0.108 C ATOM 30 N LIG 1 5.968 0.607 -0.330 0.00 0.00 -0.302 N ATOM 31 C LIG 1 7.316 0.819 -0.620 0.00 0.00 +0.212 C ATOM 32 O LIG 1 8.148 -0.089 -0.632 0.00 0.00 -0.276 OA ATOM 33 C LIG 1 7.737 2.229 -0.948 0.00 0.00 +0.109 C ATOM 34 C LIG 1 5.592 -0.729 0.133 0.00 0.00 +0.108 C ATOM 35 C LIG 1 4.149 -1.078 -0.219 0.00 0.00 +0.027 C ENDBRANCH 5 27 BRANCH 6 36 ATOM 36 C LIG 1 1.070 -0.206 2.436 0.00 0.00 +0.372 C ATOM 37 F LIG 1 1.590 1.028 2.695 0.00 0.00 -0.204 F ATOM 38 F LIG 1 1.985 -1.103 2.901 0.00 0.00 -0.204 F ENDBRANCH 6 36 TORSDOF 4